diff --git a/pr-preview/pr-340/assets/index-ceef1baa.js b/pr-preview/pr-340/assets/index-7f02dbc9.js
similarity index 89%
rename from pr-preview/pr-340/assets/index-ceef1baa.js
rename to pr-preview/pr-340/assets/index-7f02dbc9.js
index 77177e11..baa3f303 100644
--- a/pr-preview/pr-340/assets/index-ceef1baa.js
+++ b/pr-preview/pr-340/assets/index-7f02dbc9.js
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i=t.pendingProps,s=Ce.current,r=!1,n=(t.flags&128)!==0,o;if((o=n)||(o=e!==null&&e.memoizedState===null?!1:(s&2)!==0),o?(r=!0,t.flags&=-129):(e===null||e.memoizedState!==null)&&(s|=1),ge(Ce,s&1),e===null)return wu(t),e=t.memoizedState,e!==null&&(e=e.dehydrated,e!==null)?(t.mode&1?e.data==="$!"?t.lanes=8:t.lanes=1073741824:t.lanes=1,null):(n=i.children,e=i.fallback,r?(i=t.mode,r=t.child,n={mode:"hidden",children:n},!(i&1)&&r!==null?(r.childLanes=0,r.pendingProps=n):r=Yo(n,i,0,null),e=Ri(e,i,a,null),r.return=t,e.return=t,r.sibling=e,t.child=r,t.child.memoizedState=Pu(a),t.memoizedState=Su,e):Zc(t,n));if(s=e.memoizedState,s!==null&&(o=s.dehydrated,o!==null))return s1(e,t,n,i,o,s,a);if(r){r=i.fallback,n=t.mode,s=e.child,o=s.sibling;var l={mode:"hidden",children:i.children};return!(n&1)&&t.child!==s?(i=t.child,i.childLanes=0,i.pendingProps=l,t.deletions=null):(i=ni(s,l),i.subtreeFlags=s.subtreeFlags&14680064),o!==null?r=ni(o,r):(r=Ri(r,n,a,null),r.flags|=2),r.return=t,i.return=t,i.sibling=r,t.child=i,i=r,r=t.child,n=e.child.memoizedState,n=n===null?Pu(a):{baseLanes:n.baseLanes|a,cachePool:null,transitions:n.transitions},r.memoizedState=n,r.childLanes=e.childLanes&~a,t.memoizedState=Su,i}return r=e.child,e=r.sibling,i=ni(r,{mode:"visible",children:i.children}),!(t.mode&1)&&(i.lanes=a),i.return=t,i.sibling=null,e!==null&&(a=t.deletions,a===null?(t.deletions=[e],t.flags|=16):a.push(e)),t.child=i,t.memoizedState=null,i}function Zc(e,t){return t=Yo({mode:"visible",children:t},e.mode,0,null),t.return=e,e.child=t}function kn(e,t,a,i){return i!==null&&Mc(i),ks(t,e.child,null,a),e=Zc(t,t.pendingProps.children),e.flags|=2,t.memoizedState=null,e}function s1(e,t,a,i,s,r,n){if(a)return t.flags&256?(t.flags&=-257,i=Td(Error(R(422))),kn(e,t,n,i)):t.memoizedState!==null?(t.child=e.child,t.flags|=128,null):(r=i.fallback,s=t.mode,i=Yo({mode:"visible",children:i.children},s,0,null),r=Ri(r,s,n,null),r.flags|=2,i.return=t,r.return=t,i.sibling=r,t.child=i,t.mode&1&&ks(t,e.child,null,n),t.child.memoizedState=Pu(n),t.memoizedState=Su,r);if(!(t.mode&1))return kn(e,t,n,null);if(s.data==="$!"){if(i=s.nextSibling&&s.nextSibling.dataset,i)var o=i.dgst;return i=o,r=Error(R(419)),i=Td(r,i,void 0),kn(e,t,n,i)}if(o=(n&e.childLanes)!==0,mt||o){if(i=Ue,i!==null){switch(n&-n){case 4:s=2;break;case 16:s=8;break;case 64:case 128:case 256:case 512:case 1024:case 2048:case 4096:case 8192:case 16384:case 32768:case 65536:case 131072:case 262144:case 524288:case 1048576:case 2097152:case 4194304:case 8388608:case 16777216:case 33554432:case 67108864:s=32;break;case 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if(e.tag===19)lm(e,a,t);else if(e.child!==null){e.child.return=e,e=e.child;continue}if(e===t)break e;for(;e.sibling===null;){if(e.return===null||e.return===t)break e;e=e.return}e.sibling.return=e.return,e=e.sibling}i&=1}if(ge(Ce,i),!(t.mode&1))t.memoizedState=null;else switch(s){case"forwards":for(a=t.child,s=null;a!==null;)e=a.alternate,e!==null&&To(e)===null&&(s=a),a=a.sibling;a=s,a===null?(s=t.child,t.child=null):(s=a.sibling,a.sibling=null),kd(t,!1,s,a,r);break;case"backwards":for(a=null,s=t.child,t.child=null;s!==null;){if(e=s.alternate,e!==null&&To(e)===null){t.child=s;break}e=s.sibling,s.sibling=a,a=s,s=e}kd(t,!0,a,null,r);break;case"together":kd(t,!1,null,null,void 0);break;default:t.memoizedState=null}return t.child}function Hn(e,t){!(t.mode&1)&&e!==null&&(e.alternate=null,t.alternate=null,t.flags|=2)}function Ra(e,t,a){if(e!==null&&(t.dependencies=e.dependencies),Ei|=t.lanes,!(a&t.childLanes))return null;if(e!==null&&t.child!==e.child)throw Error(R(153));if(t.child!==null){for(e=t.child,a=ni(e,e.pendingProps),t.child=a,a.return=t;e.sibling!==null;)e=e.sibling,a=a.sibling=ni(e,e.pendingProps),a.return=t;a.sibling=null}return t.child}function r1(e,t,a){switch(t.tag){case 3:Qy(t),Ts();break;case 5:Dy(t);break;case 1:gt(t.type)&&go(t);break;case 4:Kc(t,t.stateNode.containerInfo);break;case 10:var i=t.type._context,s=t.memoizedProps.value;ge(vo,i._currentValue),i._currentValue=s;break;case 13:if(i=t.memoizedState,i!==null)return i.dehydrated!==null?(ge(Ce,Ce.current&1),t.flags|=128,null):a&t.child.childLanes?Yy(e,t,a):(ge(Ce,Ce.current&1),e=Ra(e,t,a),e!==null?e.sibling:null);ge(Ce,Ce.current&1);break;case 19:if(i=(a&t.childLanes)!==0,e.flags&128){if(i)return Zy(e,t,a);t.flags|=128}if(s=t.memoizedState,s!==null&&(s.rendering=null,s.tail=null,s.lastEffect=null),ge(Ce,Ce.current),i)break;return null;case 22:case 23:return t.lanes=0,Xy(e,t,a)}return Ra(e,t,a)}var e_,Au,t_,a_;e_=function(e,t){for(var a=t.child;a!==null;){if(a.tag===5||a.tag===6)e.appendChild(a.stateNode);else if(a.tag!==4&&a.child!==null){a.child.return=a,a=a.child;continue}if(a===t)break;for(;a.sibling===null;){if(a.return===null||a.return===t)return;a=a.return}a.sibling.return=a.return,a=a.sibling}};Au=function(){};t_=function(e,t,a,i){var s=e.memoizedProps;if(s!==i){e=t.stateNode,Ci(fa.current);var r=null;switch(a){case"input":s=Yd(e,s),i=Yd(e,i),r=[];break;case"select":s=Pe({},s,{value:void 0}),i=Pe({},i,{value:void 0}),r=[];break;case"textarea":s=tu(e,s),i=tu(e,i),r=[];break;default:typeof s.onClick!="function"&&typeof i.onClick=="function"&&(e.onclick=mo)}iu(a,i);var n;a=null;for(d in s)if(!i.hasOwnProperty(d)&&s.hasOwnProperty(d)&&s[d]!=null)if(d==="style"){var o=s[d];for(n in o)o.hasOwnProperty(n)&&(a||(a={}),a[n]="")}else d!=="dangerouslySetInnerHTML"&&d!=="children"&&d!=="suppressContentEditableWarning"&&d!=="suppressHydrationWarning"&&d!=="autoFocus"&&(Tr.hasOwnProperty(d)?r||(r=[]):(r=r||[]).push(d,null));for(d in i){var l=i[d];if(o=s!=null?s[d]:void 0,i.hasOwnProperty(d)&&l!==o&&(l!=null||o!=null))if(d==="style")if(o){for(n in o)!o.hasOwnProperty(n)||l&&l.hasOwnProperty(n)||(a||(a={}),a[n]="");for(n in l)l.hasOwnProperty(n)&&o[n]!==l[n]&&(a||(a={}),a[n]=l[n])}else a||(r||(r=[]),r.push(d,a)),a=l;else d==="dangerouslySetInnerHTML"?(l=l?l.__html:void 0,o=o?o.__html:void 0,l!=null&&o!==l&&(r=r||[]).push(d,l)):d==="children"?typeof l!="string"&&typeof l!="number"||(r=r||[]).push(d,""+l):d!=="suppressContentEditableWarning"&&d!=="suppressHydrationWarning"&&(Tr.hasOwnProperty(d)?(l!=null&&d==="onScroll"&&_e("scroll",e),r||o===l||(r=[])):(r=r||[]).push(d,l))}a&&(r=r||[]).push("style",a);var d=r;(t.updateQueue=d)&&(t.flags|=4)}};a_=function(e,t,a,i){a!==i&&(t.flags|=4)};function Gs(e,t){if(!qe)switch(e.tailMode){case"hidden":t=e.tail;for(var a=null;t!==null;)t.alternate!==null&&(a=t),t=t.sibling;a===null?e.tail=null:a.sibling=null;break;case"collapsed":a=e.tail;for(var i=null;a!==null;)a.alternate!==null&&(i=a),a=a.sibling;i===null?t||e.tail===null?e.tail=null:e.tail.sibling=null:i.sibling=null}}function tt(e){var t=e.alternate!==null&&e.alternate.child===e.child,a=0,i=0;if(t)for(var s=e.child;s!==null;)a|=s.lanes|s.childLanes,i|=s.subtreeFlags&14680064,i|=s.flags&14680064,s.return=e,s=s.sibling;else for(s=e.child;s!==null;)a|=s.lanes|s.childLanes,i|=s.subtreeFlags,i|=s.flags,s.return=e,s=s.sibling;return e.subtreeFlags|=i,e.childLanes=a,t}function n1(e,t,a){var i=t.pendingProps;switch(Bc(t),t.tag){case 2:case 16:case 15:case 0:case 11:case 7:case 8:case 12:case 9:case 14:return tt(t),null;case 1:return gt(t.type)&&ho(),tt(t),null;case 3:return i=t.stateNode,qs(),ve(ht),ve(st),Hc(),i.pendingContext&&(i.context=i.pendingContext,i.pendingContext=null),(e===null||e.child===null)&&(wn(t)?t.flags|=4:e===null||e.memoizedState.isDehydrated&&!(t.flags&256)||(t.flags|=1024,Zt!==null&&(Bu(Zt),Zt=null))),Au(e,t),tt(t),null;case 5:Vc(t);var s=Ci(Nr.current);if(a=t.type,e!==null&&t.stateNode!=null)t_(e,t,a,i,s),e.ref!==t.ref&&(t.flags|=512,t.flags|=2097152);else{if(!i){if(t.stateNode===null)throw Error(R(166));return tt(t),null}if(e=Ci(fa.current),wn(t)){i=t.stateNode,a=t.type;var r=t.memoizedProps;switch(i[ua]=t,i[jr]=r,e=(t.mode&1)!==0,a){case"dialog":_e("cancel",i),_e("close",i);break;case"iframe":case"object":case"embed":_e("load",i);break;case"video":case"audio":for(s=0;s<nr.length;s++)_e(nr[s],i);break;case"source":_e("error",i);break;case"img":case"image":case"link":_e("error",i),_e("load",i);break;case"details":_e("toggle",i);break;case"input":yf(i,r),_e("invalid",i);break;case"select":i._wrapperState={wasMultiple:!!r.multiple},_e("invalid",i);break;case"textarea":vf(i,r),_e("invalid",i)}iu(a,r),s=null;for(var n in r)if(r.hasOwnProperty(n)){var o=r[n];n==="children"?typeof o=="string"?i.textContent!==o&&(r.suppressHydrationWarning!==!0&&bn(i.textContent,o,e),s=["children",o]):typeof o=="number"&&i.textContent!==""+o&&(r.suppressHydrationWarning!==!0&&bn(i.textContent,o,e),s=["children",""+o]):Tr.hasOwnProperty(n)&&o!=null&&n==="onScroll"&&_e("scroll",i)}switch(a){case"input":pn(i),_f(i,r,!0);break;case"textarea":pn(i),bf(i);break;case"select":case"option":break;default:typeof r.onClick=="function"&&(i.onclick=mo)}i=s,t.updateQueue=i,i!==null&&(t.flags|=4)}else{n=s.nodeType===9?s:s.ownerDocument,e==="http://www.w3.org/1999/xhtml"&&(e=Ag(a)),e==="http://www.w3.org/1999/xhtml"?a==="script"?(e=n.createElement("div"),e.innerHTML="<script><\/script>",e=e.removeChild(e.firstChild)):typeof i.is=="string"?e=n.createElement(a,{is:i.is}):(e=n.createElement(a),a==="select"&&(n=e,i.multiple?n.multiple=!0:i.size&&(n.size=i.size))):e=n.createElementNS(e,a),e[ua]=t,e[jr]=i,e_(e,t,!1,!1),t.stateNode=e;e:{switch(n=su(a,i),a){case"dialog":_e("cancel",e),_e("close",e),s=i;break;case"iframe":case"object":case"embed":_e("load",e),s=i;break;case"video":case"audio":for(s=0;s<nr.length;s++)_e(nr[s],e);s=i;break;case"source":_e("error",e),s=i;break;case"img":case"image":case"link":_e("error",e),_e("load",e),s=i;break;case"details":_e("toggle",e),s=i;break;case"input":yf(e,i),s=Yd(e,i),_e("invalid",e);break;case"option":s=i;break;case"select":e._wrapperState={wasMultiple:!!i.multiple},s=Pe({},i,{value:void 0}),_e("invalid",e);break;case"textarea":vf(e,i),s=tu(e,i),_e("invalid",e);break;default:s=i}iu(a,s),o=s;for(r in o)if(o.hasOwnProperty(r)){var l=o[r];r==="style"?Ig(e,l):r==="dangerouslySetInnerHTML"?(l=l?l.__html:void 0,l!=null&&Rg(e,l)):r==="children"?typeof l=="string"?(a!=="textarea"||l!=="")&&kr(e,l):typeof l=="number"&&kr(e,""+l):r!=="suppressContentEditableWarning"&&r!=="suppressHydrationWarning"&&r!=="autoFocus"&&(Tr.hasOwnProperty(r)?l!=null&&r==="onScroll"&&_e("scroll",e):l!=null&&kc(e,r,l,n))}switch(a){case"input":pn(e),_f(e,i,!1);break;case"textarea":pn(e),bf(e);break;case"option":i.value!=null&&e.setAttribute("value",""+li(i.value));break;case"select":e.multiple=!!i.multiple,r=i.value,r!=null?ps(e,!!i.multiple,r,!1):i.defaultValue!=null&&ps(e,!!i.multiple,i.defaultValue,!0);break;default:typeof s.onClick=="function"&&(e.onclick=mo)}switch(a){case"button":case"input":case"select":case"textarea":i=!!i.autoFocus;break e;case"img":i=!0;break e;default:i=!1}}i&&(t.flags|=4)}t.ref!==null&&(t.flags|=512,t.flags|=2097152)}return tt(t),null;case 6:if(e&&t.stateNode!=null)a_(e,t,e.memoizedProps,i);else{if(typeof i!="string"&&t.stateNode===null)throw Error(R(166));if(a=Ci(Nr.current),Ci(fa.current),wn(t)){if(i=t.stateNode,a=t.memoizedProps,i[ua]=t,(r=i.nodeValue!==a)&&(e=Dt,e!==null))switch(e.tag){case 3:bn(i.nodeValue,a,(e.mode&1)!==0);break;case 5:e.memoizedProps.suppressHydrationWarning!==!0&&bn(i.nodeValue,a,(e.mode&1)!==0)}r&&(t.flags|=4)}else i=(a.nodeType===9?a:a.ownerDocument).createTextNode(i),i[ua]=t,t.stateNode=i}return tt(t),null;case 13:if(ve(Ce),i=t.memoizedState,e===null||e.memoizedState!==null&&e.memoizedState.dehydrated!==null){if(qe&&qt!==null&&t.mode&1&&!(t.flags&128))by(),Ts(),t.flags|=98560,r=!1;else if(r=wn(t),i!==null&&i.dehydrated!==null){if(e===null){if(!r)throw Error(R(318));if(r=t.memoizedState,r=r!==null?r.dehydrated:null,!r)throw Error(R(317));r[ua]=t}else Ts(),!(t.flags&128)&&(t.memoizedState=null),t.flags|=4;tt(t),r=!1}else Zt!==null&&(Bu(Zt),Zt=null),r=!0;if(!r)return t.flags&65536?t:null}return t.flags&128?(t.lanes=a,t):(i=i!==null,i!==(e!==null&&e.memoizedState!==null)&&i&&(t.child.flags|=8192,t.mode&1&&(e===null||Ce.current&1?ze===0&&(ze=3):rp())),t.updateQueue!==null&&(t.flags|=4),tt(t),null);case 4:return qs(),Au(e,t),e===null&&Ar(t.stateNode.containerInfo),tt(t),null;case 10:return zc(t.type._context),tt(t),null;case 17:return gt(t.type)&&ho(),tt(t),null;case 19:if(ve(Ce),r=t.memoizedState,r===null)return 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n.componentDidUpdate!="function"||o===e.memoizedProps&&u===e.memoizedState||(t.flags|=4),typeof n.getSnapshotBeforeUpdate!="function"||o===e.memoizedProps&&u===e.memoizedState||(t.flags|=1024),i=!1)}return Cu(e,t,a,i,r,s)}function Cu(e,t,a,i,s,r){Jy(e,t);var n=(t.flags&128)!==0;if(!i&&!n)return s&&Kf(t,a,!1),Ra(e,t,r);i=t.stateNode,i1.current=t;var o=n&&typeof a.getDerivedStateFromError!="function"?null:i.render();return t.flags|=1,e!==null&&n?(t.child=ks(t,e.child,null,r),t.child=ks(t,null,o,r)):rt(e,t,o,r),t.memoizedState=i.state,s&&Kf(t,a,!0),t.child}function Qy(e){var t=e.stateNode;t.pendingContext?Uf(e,t.pendingContext,t.pendingContext!==t.context):t.context&&Uf(e,t.context,!1),Kc(e,t.containerInfo)}function om(e,t,a,i,s){return Ts(),Mc(s),t.flags|=256,rt(e,t,a,i),t.child}var Su={dehydrated:null,treeContext:null,retryLane:0};function Pu(e){return{baseLanes:e,cachePool:null,transitions:null}}function Yy(e,t,a){var i=t.pendingProps,s=Ce.current,r=!1,n=(t.flags&128)!==0,o;if((o=n)||(o=e!==null&&e.memoizedState===null?!1:(s&2)!==0),o?(r=!0,t.flags&=-129):(e===null||e.memoizedState!==null)&&(s|=1),ge(Ce,s&1),e===null)return wu(t),e=t.memoizedState,e!==null&&(e=e.dehydrated,e!==null)?(t.mode&1?e.data==="$!"?t.lanes=8:t.lanes=1073741824:t.lanes=1,null):(n=i.children,e=i.fallback,r?(i=t.mode,r=t.child,n={mode:"hidden",children:n},!(i&1)&&r!==null?(r.childLanes=0,r.pendingProps=n):r=Yo(n,i,0,null),e=Ri(e,i,a,null),r.return=t,e.return=t,r.sibling=e,t.child=r,t.child.memoizedState=Pu(a),t.memoizedState=Su,e):Zc(t,n));if(s=e.memoizedState,s!==null&&(o=s.dehydrated,o!==null))return s1(e,t,n,i,o,s,a);if(r){r=i.fallback,n=t.mode,s=e.child,o=s.sibling;var l={mode:"hidden",children:i.children};return!(n&1)&&t.child!==s?(i=t.child,i.childLanes=0,i.pendingProps=l,t.deletions=null):(i=ni(s,l),i.subtreeFlags=s.subtreeFlags&14680064),o!==null?r=ni(o,r):(r=Ri(r,n,a,null),r.flags|=2),r.return=t,i.return=t,i.sibling=r,t.child=i,i=r,r=t.child,n=e.child.memoizedState,n=n===null?Pu(a):{baseLanes:n.baseLanes|a,cachePool:null,transitions:n.transitions},r.memoizedState=n,r.childLanes=e.childLanes&~a,t.memoizedState=Su,i}return r=e.child,e=r.sibling,i=ni(r,{mode:"visible",children:i.children}),!(t.mode&1)&&(i.lanes=a),i.return=t,i.sibling=null,e!==null&&(a=t.deletions,a===null?(t.deletions=[e],t.flags|=16):a.push(e)),t.child=i,t.memoizedState=null,i}function Zc(e,t){return t=Yo({mode:"visible",children:t},e.mode,0,null),t.return=e,e.child=t}function qn(e,t,a,i){return i!==null&&Mc(i),ks(t,e.child,null,a),e=Zc(t,t.pendingProps.children),e.flags|=2,t.memoizedState=null,e}function s1(e,t,a,i,s,r,n){if(a)return t.flags&256?(t.flags&=-257,i=Td(Error(R(422))),qn(e,t,n,i)):t.memoizedState!==null?(t.child=e.child,t.flags|=128,null):(r=i.fallback,s=t.mode,i=Yo({mode:"visible",children:i.children},s,0,null),r=Ri(r,s,n,null),r.flags|=2,i.return=t,r.return=t,i.sibling=r,t.child=i,t.mode&1&&ks(t,e.child,null,n),t.child.memoizedState=Pu(n),t.memoizedState=Su,r);if(!(t.mode&1))return qn(e,t,n,null);if(s.data==="$!"){if(i=s.nextSibling&&s.nextSibling.dataset,i)var o=i.dgst;return i=o,r=Error(R(419)),i=Td(r,i,void 0),qn(e,t,n,i)}if(o=(n&e.childLanes)!==0,mt||o){if(i=Ue,i!==null){switch(n&-n){case 4:s=2;break;case 16:s=8;break;case 64:case 128:case 256:case 512:case 1024:case 2048:case 4096:case 8192:case 16384:case 32768:case 65536:case 131072:case 262144:case 524288:case 1048576:case 2097152:case 4194304:case 8388608:case 16777216:case 33554432:case 67108864:s=32;break;case 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if(e.tag===19)lm(e,a,t);else if(e.child!==null){e.child.return=e,e=e.child;continue}if(e===t)break e;for(;e.sibling===null;){if(e.return===null||e.return===t)break e;e=e.return}e.sibling.return=e.return,e=e.sibling}i&=1}if(ge(Ce,i),!(t.mode&1))t.memoizedState=null;else switch(s){case"forwards":for(a=t.child,s=null;a!==null;)e=a.alternate,e!==null&&To(e)===null&&(s=a),a=a.sibling;a=s,a===null?(s=t.child,t.child=null):(s=a.sibling,a.sibling=null),kd(t,!1,s,a,r);break;case"backwards":for(a=null,s=t.child,t.child=null;s!==null;){if(e=s.alternate,e!==null&&To(e)===null){t.child=s;break}e=s.sibling,s.sibling=a,a=s,s=e}kd(t,!0,a,null,r);break;case"together":kd(t,!1,null,null,void 0);break;default:t.memoizedState=null}return t.child}function Hn(e,t){!(t.mode&1)&&e!==null&&(e.alternate=null,t.alternate=null,t.flags|=2)}function Ra(e,t,a){if(e!==null&&(t.dependencies=e.dependencies),Ei|=t.lanes,!(a&t.childLanes))return null;if(e!==null&&t.child!==e.child)throw Error(R(153));if(t.child!==null){for(e=t.child,a=ni(e,e.pendingProps),t.child=a,a.return=t;e.sibling!==null;)e=e.sibling,a=a.sibling=ni(e,e.pendingProps),a.return=t;a.sibling=null}return t.child}function r1(e,t,a){switch(t.tag){case 3:Qy(t),Ts();break;case 5:Dy(t);break;case 1:gt(t.type)&&go(t);break;case 4:Kc(t,t.stateNode.containerInfo);break;case 10:var i=t.type._context,s=t.memoizedProps.value;ge(vo,i._currentValue),i._currentValue=s;break;case 13:if(i=t.memoizedState,i!==null)return i.dehydrated!==null?(ge(Ce,Ce.current&1),t.flags|=128,null):a&t.child.childLanes?Yy(e,t,a):(ge(Ce,Ce.current&1),e=Ra(e,t,a),e!==null?e.sibling:null);ge(Ce,Ce.current&1);break;case 19:if(i=(a&t.childLanes)!==0,e.flags&128){if(i)return Zy(e,t,a);t.flags|=128}if(s=t.memoizedState,s!==null&&(s.rendering=null,s.tail=null,s.lastEffect=null),ge(Ce,Ce.current),i)break;return null;case 22:case 23:return t.lanes=0,Xy(e,t,a)}return Ra(e,t,a)}var e_,Au,t_,a_;e_=function(e,t){for(var a=t.child;a!==null;){if(a.tag===5||a.tag===6)e.appendChild(a.stateNode);else if(a.tag!==4&&a.child!==null){a.child.return=a,a=a.child;continue}if(a===t)break;for(;a.sibling===null;){if(a.return===null||a.return===t)return;a=a.return}a.sibling.return=a.return,a=a.sibling}};Au=function(){};t_=function(e,t,a,i){var s=e.memoizedProps;if(s!==i){e=t.stateNode,Ci(fa.current);var r=null;switch(a){case"input":s=Yd(e,s),i=Yd(e,i),r=[];break;case"select":s=Pe({},s,{value:void 0}),i=Pe({},i,{value:void 0}),r=[];break;case"textarea":s=tu(e,s),i=tu(e,i),r=[];break;default:typeof s.onClick!="function"&&typeof i.onClick=="function"&&(e.onclick=mo)}iu(a,i);var n;a=null;for(d in s)if(!i.hasOwnProperty(d)&&s.hasOwnProperty(d)&&s[d]!=null)if(d==="style"){var o=s[d];for(n in o)o.hasOwnProperty(n)&&(a||(a={}),a[n]="")}else 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Gs(e,t){if(!qe)switch(e.tailMode){case"hidden":t=e.tail;for(var a=null;t!==null;)t.alternate!==null&&(a=t),t=t.sibling;a===null?e.tail=null:a.sibling=null;break;case"collapsed":a=e.tail;for(var i=null;a!==null;)a.alternate!==null&&(i=a),a=a.sibling;i===null?t||e.tail===null?e.tail=null:e.tail.sibling=null:i.sibling=null}}function tt(e){var t=e.alternate!==null&&e.alternate.child===e.child,a=0,i=0;if(t)for(var s=e.child;s!==null;)a|=s.lanes|s.childLanes,i|=s.subtreeFlags&14680064,i|=s.flags&14680064,s.return=e,s=s.sibling;else for(s=e.child;s!==null;)a|=s.lanes|s.childLanes,i|=s.subtreeFlags,i|=s.flags,s.return=e,s=s.sibling;return e.subtreeFlags|=i,e.childLanes=a,t}function n1(e,t,a){var i=t.pendingProps;switch(Bc(t),t.tag){case 2:case 16:case 15:case 0:case 11:case 7:case 8:case 12:case 9:case 14:return tt(t),null;case 1:return gt(t.type)&&ho(),tt(t),null;case 3:return i=t.stateNode,qs(),ve(ht),ve(st),Hc(),i.pendingContext&&(i.context=i.pendingContext,i.pendingContext=null),(e===null||e.child===null)&&(Tn(t)?t.flags|=4:e===null||e.memoizedState.isDehydrated&&!(t.flags&256)||(t.flags|=1024,Zt!==null&&(Bu(Zt),Zt=null))),Au(e,t),tt(t),null;case 5:Vc(t);var s=Ci(Er.current);if(a=t.type,e!==null&&t.stateNode!=null)t_(e,t,a,i,s),e.ref!==t.ref&&(t.flags|=512,t.flags|=2097152);else{if(!i){if(t.stateNode===null)throw Error(R(166));return tt(t),null}if(e=Ci(fa.current),Tn(t)){i=t.stateNode,a=t.type;var r=t.memoizedProps;switch(i[ua]=t,i[jr]=r,e=(t.mode&1)!==0,a){case"dialog":_e("cancel",i),_e("close",i);break;case"iframe":case"object":case"embed":_e("load",i);break;case"video":case"audio":for(s=0;s<or.length;s++)_e(or[s],i);break;case"source":_e("error",i);break;case"img":case"image":case"link":_e("error",i),_e("load",i);break;case"details":_e("toggle",i);break;case"input":yf(i,r),_e("invalid",i);break;case"select":i._wrapperState={wasMultiple:!!r.multiple},_e("invalid",i);break;case"textarea":vf(i,r),_e("invalid",i)}iu(a,r),s=null;for(var n in r)if(r.hasOwnProperty(n)){var o=r[n];n==="children"?typeof o=="string"?i.textContent!==o&&(r.suppressHydrationWarning!==!0&&wn(i.textContent,o,e),s=["children",o]):typeof o=="number"&&i.textContent!==""+o&&(r.suppressHydrationWarning!==!0&&wn(i.textContent,o,e),s=["children",""+o]):kr.hasOwnProperty(n)&&o!=null&&n==="onScroll"&&_e("scroll",i)}switch(a){case"input":fn(i),_f(i,r,!0);break;case"textarea":fn(i),bf(i);break;case"select":case"option":break;default:typeof r.onClick=="function"&&(i.onclick=mo)}i=s,t.updateQueue=i,i!==null&&(t.flags|=4)}else{n=s.nodeType===9?s:s.ownerDocument,e==="http://www.w3.org/1999/xhtml"&&(e=Ag(a)),e==="http://www.w3.org/1999/xhtml"?a==="script"?(e=n.createElement("div"),e.innerHTML="<script><\/script>",e=e.removeChild(e.firstChild)):typeof i.is=="string"?e=n.createElement(a,{is:i.is}):(e=n.createElement(a),a==="select"&&(n=e,i.multiple?n.multiple=!0:i.size&&(n.size=i.size))):e=n.createElementNS(e,a),e[ua]=t,e[jr]=i,e_(e,t,!1,!1),t.stateNode=e;e:{switch(n=su(a,i),a){case"dialog":_e("cancel",e),_e("close",e),s=i;break;case"iframe":case"object":case"embed":_e("load",e),s=i;break;case"video":case"audio":for(s=0;s<or.length;s++)_e(or[s],e);s=i;break;case"source":_e("error",e),s=i;break;case"img":case"image":case"link":_e("error",e),_e("load",e),s=i;break;case"details":_e("toggle",e),s=i;break;case"input":yf(e,i),s=Yd(e,i),_e("invalid",e);break;case"option":s=i;break;case"select":e._wrapperState={wasMultiple:!!i.multiple},s=Pe({},i,{value:void 0}),_e("invalid",e);break;case"textarea":vf(e,i),s=tu(e,i),_e("invalid",e);break;default:s=i}iu(a,s),o=s;for(r in o)if(o.hasOwnProperty(r)){var l=o[r];r==="style"?jg(e,l):r==="dangerouslySetInnerHTML"?(l=l?l.__html:void 0,l!=null&&Rg(e,l)):r==="children"?typeof l=="string"?(a!=="textarea"||l!=="")&&qr(e,l):typeof l=="number"&&qr(e,""+l):r!=="suppressContentEditableWarning"&&r!=="suppressHydrationWarning"&&r!=="autoFocus"&&(kr.hasOwnProperty(r)?l!=null&&r==="onScroll"&&_e("scroll",e):l!=null&&kc(e,r,l,n))}switch(a){case"input":fn(e),_f(e,i,!1);break;case"textarea":fn(e),bf(e);break;case"option":i.value!=null&&e.setAttribute("value",""+li(i.value));break;case"select":e.multiple=!!i.multiple,r=i.value,r!=null?ps(e,!!i.multiple,r,!1):i.defaultValue!=null&&ps(e,!!i.multiple,i.defaultValue,!0);break;default:typeof s.onClick=="function"&&(e.onclick=mo)}switch(a){case"button":case"input":case"select":case"textarea":i=!!i.autoFocus;break e;case"img":i=!0;break e;default:i=!1}}i&&(t.flags|=4)}t.ref!==null&&(t.flags|=512,t.flags|=2097152)}return tt(t),null;case 6:if(e&&t.stateNode!=null)a_(e,t,e.memoizedProps,i);else{if(typeof i!="string"&&t.stateNode===null)throw Error(R(166));if(a=Ci(Er.current),Ci(fa.current),Tn(t)){if(i=t.stateNode,a=t.memoizedProps,i[ua]=t,(r=i.nodeValue!==a)&&(e=Dt,e!==null))switch(e.tag){case 3:wn(i.nodeValue,a,(e.mode&1)!==0);break;case 5:e.memoizedProps.suppressHydrationWarning!==!0&&wn(i.nodeValue,a,(e.mode&1)!==0)}r&&(t.flags|=4)}else i=(a.nodeType===9?a:a.ownerDocument).createTextNode(i),i[ua]=t,t.stateNode=i}return tt(t),null;case 13:if(ve(Ce),i=t.memoizedState,e===null||e.memoizedState!==null&&e.memoizedState.dehydrated!==null){if(qe&&qt!==null&&t.mode&1&&!(t.flags&128))by(),Ts(),t.flags|=98560,r=!1;else if(r=Tn(t),i!==null&&i.dehydrated!==null){if(e===null){if(!r)throw Error(R(318));if(r=t.memoizedState,r=r!==null?r.dehydrated:null,!r)throw Error(R(317));r[ua]=t}else Ts(),!(t.flags&128)&&(t.memoizedState=null),t.flags|=4;tt(t),r=!1}else Zt!==null&&(Bu(Zt),Zt=null),r=!0;if(!r)return t.flags&65536?t:null}return 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b.createElement(b.Fragment,null,b.createElement("h2",null,"Unexpected Application Error!"),b.createElement("h3",{style:{fontStyle:"italic"}},t),a?b.createElement("pre",{style:s},a):null,r)}const nT=b.createElement(rT,null);class oT extends b.Component{constructor(t){super(t),this.state={location:t.location,revalidation:t.revalidation,error:t.error}}static getDerivedStateFromError(t){return{error:t}}static getDerivedStateFromProps(t,a){return a.location!==t.location||a.revalidation!=="idle"&&t.revalidation==="idle"?{error:t.error,location:t.location,revalidation:t.revalidation}:{error:t.error!==void 0?t.error:a.error,location:a.location,revalidation:t.revalidation||a.revalidation}}componentDidCatch(t,a){console.error("React Router caught the following error during render",t,a)}render(){return this.state.error!==void 0?b.createElement(fi.Provider,{value:this.props.routeContext},b.createElement(x_.Provider,{value:this.state.error,children:this.props.component})):this.props.children}}function lT(e){let{routeContext:t,match:a,children:i}=e,s=b.useContext(fp);return s&&s.static&&s.staticContext&&(a.route.errorElement||a.route.ErrorBoundary)&&(s.staticContext._deepestRenderedBoundaryId=a.route.id),b.createElement(fi.Provider,{value:t},i)}function dT(e,t,a,i){var s;if(t===void 0&&(t=[]),a===void 0&&(a=null),i===void 0&&(i=null),e==null){var r;if(!a)return null;if(a.errors)e=a.matches;else if((r=i)!=null&&r.v7_partialHydration&&t.length===0&&!a.initialized&&a.matches.length>0)e=a.matches;else return null}let n=e,o=(s=a)==null?void 0:s.errors;if(o!=null){let c=n.findIndex(p=>p.route.id&&(o==null?void 0:o[p.route.id])!==void 0);c>=0||Le(!1),n=n.slice(0,Math.min(n.length,c+1))}let l=!1,d=-1;if(a&&i&&i.v7_partialHydration)for(let c=0;c<n.length;c++){let p=n[c];if((p.route.HydrateFallback||p.route.hydrateFallbackElement)&&(d=c),p.route.id){let{loaderData:u,errors:v}=a,f=p.route.loader&&u[p.route.id]===void 0&&(!v||v[p.route.id]===void 0);if(p.route.lazy||f){l=!0,d>=0?n=n.slice(0,d+1):n=[n[0]];break}}}return n.reduceRight((c,p,u)=>{let v,f=!1,h=null,T=null;a&&(v=o&&p.route.id?o[p.route.id]:void 0,h=p.route.errorElement||nT,l&&(d<0&&u===0?(hT("route-fallback",!1),f=!0,T=null):d===u&&(f=!0,T=p.route.hydrateFallbackElement||null)));let y=t.concat(n.slice(0,u+1)),g=()=>{let _;return v?_=h:f?_=T:p.route.Component?_=b.createElement(p.route.Component,null):p.route.element?_=p.route.element:_=c,b.createElement(lT,{match:p,routeContext:{outlet:c,matches:y,isDataRoute:a!=null},children:_})};return a&&(p.route.ErrorBoundary||p.route.errorElement||u===0)?b.createElement(oT,{location:a.location,revalidation:a.revalidation,component:h,error:v,children:g(),routeContext:{outlet:null,matches:y,isDataRoute:!0}}):g()},null)}var P_=function(e){return e.UseBlocker="useBlocker",e.UseRevalidator="useRevalidator",e.UseNavigateStable="useNavigate",e}(P_||{}),Ro=function(e){return e.UseBlocker="useBlocker",e.UseLoaderData="useLoaderData",e.UseActionData="useActionData",e.UseRouteError="useRouteError",e.UseNavigation="useNavigation",e.UseRouteLoaderData="useRouteLoaderData",e.UseMatches="useMatches",e.UseRevalidator="useRevalidator",e.UseNavigateStable="useNavigate",e.UseRouteId="useRouteId",e}(Ro||{});function uT(e){let t=b.useContext(fp);return t||Le(!1),t}function cT(e){let t=b.useContext(Y1);return t||Le(!1),t}function pT(e){let t=b.useContext(fi);return t||Le(!1),t}function A_(e){let t=pT(),a=t.matches[t.matches.length-1];return a.route.id||Le(!1),a.route.id}function fT(){var e;let t=b.useContext(x_),a=cT(Ro.UseRouteError),i=A_(Ro.UseRouteError);return t!==void 0?t:(e=a.errors)==null?void 0:e[i]}function mT(){let{router:e}=uT(P_.UseNavigateStable),t=A_(Ro.UseNavigateStable),a=b.useRef(!1);return C_(()=>{a.current=!0}),b.useCallback(function(s,r){r===void 0&&(r={}),a.current&&(typeof s=="number"?e.navigate(s):e.navigate(s,Wr({fromRouteId:t},r)))},[e,t])}const Dm={};function hT(e,t,a){!t&&!Dm[e]&&(Dm[e]=!0)}const xm={};function gT(e,t){xm[t]||(xm[t]=!0,console.warn(t))}const Ki=(e,t,a)=>gT(e,"⚠️ React Router Future Flag Warning: "+t+". "+("You can use the `"+e+"` future flag to opt-in early. 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  * React Router DOM v6.28.0
  *
  * Copyright (c) Remix Software Inc.
@@ -64,7 +64,7 @@ Error generating stack: `+r.message+`
  * LICENSE.md file in the root directory of this source tree.
  *
  * @license MIT
- */function zu(){return zu=Object.assign?Object.assign.bind():function(e){for(var t=1;t<arguments.length;t++){var a=arguments[t];for(var i in a)Object.prototype.hasOwnProperty.call(a,i)&&(e[i]=a[i])}return e},zu.apply(this,arguments)}function bT(e,t){if(e==null)return{};var a={},i=Object.keys(e),s,r;for(r=0;r<i.length;r++)s=i[r],!(t.indexOf(s)>=0)&&(a[s]=e[s]);return a}function wT(e){return!!(e.metaKey||e.altKey||e.ctrlKey||e.shiftKey)}function TT(e,t){return e.button===0&&(!t||t==="_self")&&!wT(e)}const kT=["onClick","relative","reloadDocument","replace","state","target","to","preventScrollReset","viewTransition"],qT="6";try{window.__reactRouterVersion=qT}catch{}const DT="startTransition",Cm=so[DT];function xT(e){let{basename:t,children:a,future:i,window:s}=e,r=b.useRef();r.current==null&&(r.current=C1({window:s,v5Compat:!0}));let n=r.current,[o,l]=b.useState({action:n.action,location:n.location}),{v7_startTransition:d}=i||{},c=b.useCallback(p=>{d&&Cm?Cm(()=>l(p)):l(p)},[l,d]);return b.useLayoutEffect(()=>n.listen(c),[n,c]),b.useEffect(()=>yT(i),[i]),b.createElement(_T,{basename:t,children:a,location:o.location,navigationType:o.action,navigator:n,future:i})}const CT=typeof window<"u"&&typeof window.document<"u"&&typeof window.document.createElement<"u",ST=/^(?:[a-z][a-z0-9+.-]*:|\/\/)/i,Oi=b.forwardRef(function(t,a){let{onClick:i,relative:s,reloadDocument:r,replace:n,state:o,target:l,to:d,preventScrollReset:c,viewTransition:p}=t,u=bT(t,kT),{basename:v}=b.useContext(Wi),f,h=!1;if(typeof d=="string"&&ST.test(d)&&(f=d,CT))try{let _=new URL(window.location.href),w=d.startsWith("//")?new URL(_.protocol+d):new URL(d),D=pp(w.pathname,v);w.origin===_.origin&&D!=null?d=D+w.search+w.hash:h=!0}catch{}let T=Z1(d,{relative:s}),y=PT(d,{replace:n,state:o,target:l,preventScrollReset:c,relative:s,viewTransition:p});function g(_){i&&i(_),_.defaultPrevented||y(_)}return b.createElement("a",zu({},u,{href:f||T,onClick:h||r?i:g,ref:a,target:l}))});var Sm;(function(e){e.UseScrollRestoration="useScrollRestoration",e.UseSubmit="useSubmit",e.UseSubmitFetcher="useSubmitFetcher",e.UseFetcher="useFetcher",e.useViewTransitionState="useViewTransitionState"})(Sm||(Sm={}));var Pm;(function(e){e.UseFetcher="useFetcher",e.UseFetchers="useFetchers",e.UseScrollRestoration="useScrollRestoration"})(Pm||(Pm={}));function PT(e,t){let{target:a,replace:i,state:s,preventScrollReset:r,relative:n,viewTransition:o}=t===void 0?{}:t,l=eT(),d=sl(),c=S_(e,{relative:n});return b.useCallback(p=>{if(TT(p,a)){p.preventDefault();let u=i!==void 0?i:Ao(d)===Ao(c);l(e,{replace:u,state:s,preventScrollReset:r,relative:n,viewTransition:o})}},[d,l,c,i,s,a,e,r,n,o])}const AT="/aiida-registry/pr-preview/pr-340/assets/logo-white-text-16948862.svg",RT="/aiida-registry/pr-preview/pr-340/assets/MARVEL-32e738c9.png",jT="/aiida-registry/pr-preview/pr-340/assets/MaX-099f261c.png";const IT={"aiida-QECpWorkChain":{code_home:"https://github.com/rikigigi/aiida-QECpWorkChain",development_status:"beta",entry_point_prefix:"qecpworkchain",pip_url:"git+https://github.com/rikigigi/aiida-QECpWorkChain",name:"aiida-QECpWorkChain",package_name:"aiida_QECpWorkChain",hosted_on:"github.com",metadata:{author:"Riccardo Bertossa",author_email:"rbertoss@sissa.it",version:"0.2.0a0",description:"Car-Parrinello Work Chain with Quantum Espresso. This workchain does a full CP simulation, from the choice of the electronic mass and the timestep, to the choice of the best parallelization options, and then it does the NPT equilibration and a final NVE simulation at the prescribed P and T. Automates as much as possible.",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: GNU General Public License v3 (GPLv3)","Natural Language :: English","Framework :: AiiDA"]},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.workflows":{"qecpworkchain.cp":{description:["No description available"],spec:{inputs:[{name:"cp_code",required:!0,valid_types:"Code",info:""},{name:"cp_resources_cg_list",required:!0,valid_types:"List",info:"Same as cp_resources_cp_list but when doing a CG. The CG uses a different amount of resource and can use no band or task group parallelization."},{name:"cp_resources_cp_list",required:!0,valid_types:"List",info:`List of dictionary like the following:
+ */function zu(){return zu=Object.assign?Object.assign.bind():function(e){for(var t=1;t<arguments.length;t++){var a=arguments[t];for(var i in a)Object.prototype.hasOwnProperty.call(a,i)&&(e[i]=a[i])}return e},zu.apply(this,arguments)}function bT(e,t){if(e==null)return{};var a={},i=Object.keys(e),s,r;for(r=0;r<i.length;r++)s=i[r],!(t.indexOf(s)>=0)&&(a[s]=e[s]);return a}function wT(e){return!!(e.metaKey||e.altKey||e.ctrlKey||e.shiftKey)}function TT(e,t){return e.button===0&&(!t||t==="_self")&&!wT(e)}const kT=["onClick","relative","reloadDocument","replace","state","target","to","preventScrollReset","viewTransition"],qT="6";try{window.__reactRouterVersion=qT}catch{}const DT="startTransition",Cm=so[DT];function xT(e){let{basename:t,children:a,future:i,window:s}=e,r=b.useRef();r.current==null&&(r.current=C1({window:s,v5Compat:!0}));let n=r.current,[o,l]=b.useState({action:n.action,location:n.location}),{v7_startTransition:d}=i||{},c=b.useCallback(p=>{d&&Cm?Cm(()=>l(p)):l(p)},[l,d]);return b.useLayoutEffect(()=>n.listen(c),[n,c]),b.useEffect(()=>yT(i),[i]),b.createElement(_T,{basename:t,children:a,location:o.location,navigationType:o.action,navigator:n,future:i})}const CT=typeof window<"u"&&typeof window.document<"u"&&typeof window.document.createElement<"u",ST=/^(?:[a-z][a-z0-9+.-]*:|\/\/)/i,Oi=b.forwardRef(function(t,a){let{onClick:i,relative:s,reloadDocument:r,replace:n,state:o,target:l,to:d,preventScrollReset:c,viewTransition:p}=t,u=bT(t,kT),{basename:v}=b.useContext(Wi),f,h=!1;if(typeof d=="string"&&ST.test(d)&&(f=d,CT))try{let _=new URL(window.location.href),w=d.startsWith("//")?new URL(_.protocol+d):new URL(d),D=pp(w.pathname,v);w.origin===_.origin&&D!=null?d=D+w.search+w.hash:h=!0}catch{}let T=Z1(d,{relative:s}),y=PT(d,{replace:n,state:o,target:l,preventScrollReset:c,relative:s,viewTransition:p});function g(_){i&&i(_),_.defaultPrevented||y(_)}return b.createElement("a",zu({},u,{href:f||T,onClick:h||r?i:g,ref:a,target:l}))});var Sm;(function(e){e.UseScrollRestoration="useScrollRestoration",e.UseSubmit="useSubmit",e.UseSubmitFetcher="useSubmitFetcher",e.UseFetcher="useFetcher",e.useViewTransitionState="useViewTransitionState"})(Sm||(Sm={}));var Pm;(function(e){e.UseFetcher="useFetcher",e.UseFetchers="useFetchers",e.UseScrollRestoration="useScrollRestoration"})(Pm||(Pm={}));function PT(e,t){let{target:a,replace:i,state:s,preventScrollReset:r,relative:n,viewTransition:o}=t===void 0?{}:t,l=eT(),d=sl(),c=S_(e,{relative:n});return b.useCallback(p=>{if(TT(p,a)){p.preventDefault();let u=i!==void 0?i:Ao(d)===Ao(c);l(e,{replace:u,state:s,preventScrollReset:r,relative:n,viewTransition:o})}},[d,l,c,i,s,a,e,r,n,o])}const AT="/aiida-registry/pr-preview/pr-340/assets/logo-white-text-16948862.svg",RT="/aiida-registry/pr-preview/pr-340/assets/MARVEL-32e738c9.png",IT="/aiida-registry/pr-preview/pr-340/assets/MaX-099f261c.png";const jT={"aiida-QECpWorkChain":{code_home:"https://github.com/rikigigi/aiida-QECpWorkChain",development_status:"beta",entry_point_prefix:"qecpworkchain",pip_url:"git+https://github.com/rikigigi/aiida-QECpWorkChain",name:"aiida-QECpWorkChain",package_name:"aiida_QECpWorkChain",hosted_on:"github.com",metadata:{author:"Riccardo Bertossa",author_email:"rbertoss@sissa.it",version:"0.2.0a0",description:"Car-Parrinello Work Chain with Quantum Espresso. This workchain does a full CP simulation, from the choice of the electronic mass and the timestep, to the choice of the best parallelization options, and then it does the NPT equilibration and a final NVE simulation at the prescribed P and T. Automates as much as possible.",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: GNU General Public License v3 (GPLv3)","Natural Language :: English","Framework :: AiiDA"]},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.workflows":{"qecpworkchain.cp":{description:["No description available"],spec:{inputs:[{name:"cp_code",required:!0,valid_types:"Code",info:""},{name:"cp_resources_cg_list",required:!0,valid_types:"List",info:"Same as cp_resources_cp_list but when doing a CG. The CG uses a different amount of resource and can use no band or task group parallelization."},{name:"cp_resources_cp_list",required:!0,valid_types:"List",info:`List of dictionary like the following:
 {
  'resources' : {
    'num_machines' : 2,
@@ -77,8 +77,8 @@ Error generating stack: `+r.message+`
 c,porturrently only the first element of the list is used.
 'wallclock' is the maximum time that can be requested to the scheduler. This code can decide to ask for less.
 `},{name:"ecutwfc",required:!0,valid_types:"Float",info:"wavefunction cutoff (Ry), like in the QE input"},{name:"pseudo_family",required:!0,valid_types:"Str",info:"pseudopotential family to use, as in usual aiida operations"},{name:"pw_code",required:!0,valid_types:"Code",info:"input pw code (used to calculate force ratio)"},{name:"pw_resources_list",required:!0,valid_types:"List",info:"Same as cp_resources_cp_list but for pw.x code."},{name:"structure",required:!0,valid_types:"StructureData, TrajectoryData",info:"Input structure. If a trajectory is given, the workchain will use its last step to start the CG. If velocities are present, they will be used to initialize the simulation. Note that if you use a trajectory, usually kind information (like mass) are not included, so default values will be used. If you want to include kind information or override those provided with the input structure, use the input structure_kinds"},{name:"thermobarostat_points",required:!0,valid_types:"List",info:'List of dicts, each with the format [ { "temperature_K": 1000, "pressure_KBar": 10 , "equilibration_time_ps": 5.0, "thermostat_time_ps": 5.0} ]. The simulation will loop over this list of dictionaries, in the same order, equilibrating for the specified time at the given P,T point. Every point is repeated if the average T and P are not within the specified ranges'},{name:"additional_parameters_cp",required:!1,valid_types:"Dict",info:"parameters that will be included in the settings input of the QE CP plugin. These settings will be added on top of the default one. Same format as plugin input"},{name:"adjust_ionic_mass",required:!1,valid_types:"Bool",info:"Multiply the mass of the ions by the corresponding force ration between the cp forces and pw forces -- that is less than 1. Note that averages of static properties do not depend on the ionic masses."},{name:"benchmark_emass_dt_walltime_s",required:!1,valid_types:"Float",info:"same as benchmark_parallel_walltime_s but for dermining the best electronic mass and timestep."},{name:"benchmark_parallel_walltime_s",required:!1,valid_types:"Float",info:"time requested to the scheduler during the test for finding the best parallelization parameters."},{name:"cmdline_cp",required:!1,valid_types:"List, NoneType",info:"additional command line parameters of the cp verlet caclulations only (for example parallelization options)"},{name:"default_nose_frequency",required:!1,valid_types:"Float",info:"default nose frequency when a frequency cannot be estimated from the vibrational spectrum"},{name:"dt",required:!1,valid_types:"Float, NoneType",info:"timestep in atomic units, if not automatically chosen."},{name:"dt_start_stop_step",required:!1,valid_types:"List",info:"list of timesteps to try. Timesteps are changed to better integrate the equation of motion. When a new electronic mass is selected by this workchain timesteps are automatically adjusted."},{name:"emass",required:!1,valid_types:"Float, NoneType",info:"electronic mass, atomic mass units, if not automatically chosen"},{name:"emass_list",required:!1,valid_types:"List",info:"list of electronic masses to try. The emass is selected in order to satisfy the requested CP/DFT force ratio."},{name:"initial_atomic_velocities_A_ps",required:!1,valid_types:"ArrayData, NoneType",info:"optional input initial velocities in angstrom over picoseconds"},{name:"max_slope_const",required:!1,valid_types:"Float",info:"max slope in K/ps of the constant of motion linear fit."},{name:"max_slope_ekinc",required:!1,valid_types:"Float",info:"max slope in K/ps of the ekinc linear fit. If not satisfied try to change emass"},{name:"max_slope_min_emass",required:!1,valid_types:"Float",info:"minimum possible value of electronic mass that can be set by the max_slope correction routine. Will not go lower than that."},{name:"max_slope_min_ps",required:!1,valid_types:"Float",info:"minimum required lenght in ps of the last trajectory to do the linear fit on ekinc and const of motion"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"min_traj_steps_vdos",required:!1,valid_types:"Int",info:"minimum number of steps to consider the calculated vibrational spectrum maximum valid, to set the thermostat frequency"},{name:"minimum_nose_frequency",required:!1,valid_types:"Float",info:"minimum nose frequency: if the frequency estimated from the vibrational spectrum is lower than this value, this value is used"},{name:"nstep_initial_cg",required:!1,valid_types:"Int",info:"At the beginning of the simulation the CP algorithm is not used. This is the number of steps to do using Born-Oppenheimer molecular dynamics algorithm with a conjugate gradient minimization of the electronic ground state."},{name:"nstep_parallel_test",required:!1,valid_types:"Int",info:"the benchmark simulations will be that long, if performed"},{name:"number_of_pw_per_trajectory",required:!1,valid_types:"Int",info:"Number of pw submitted for every trajectory during calculation of force ratio."},{name:"nve_required_picoseconds",required:!1,valid_types:"Float",info:"The equilibrated NVE simulation will last at least this number of picoseconds. How much picoseconds do you want?"},{name:"pressure_tolerance",required:!1,valid_types:"Float",info:"Pressure tolerance in kBar used to say if the npt is equilibrated. If not setted, use the standard deviation of the P time series"},{name:"skip_emass_dt_test",required:!1,valid_types:"Bool",info:""},{name:"skip_parallel_test",required:!1,valid_types:"Bool",info:"do not run run benchmarks to discover a good internal Quantum Espresso parallelization scheme for the current system"},{name:"skip_thermobarostat",required:!1,valid_types:"Bool",info:""},{name:"structure_kinds",required:!1,valid_types:"List, NoneType",info:'These kinds will be used to override or set the masses of the various atomic types. Note that the workflow, if skip_emass_dt_test is True, will calculate the ratio between cp forces and pw forces and adjust the provided masses automatically according to this ratio. So if you provide this input, make sure to set skip_emass_dt_test to True and set also the inputs emass and dt, or "bad things can happen"'},{name:"target_force_ratio",required:!1,valid_types:"Float",info:"The forces calculated by the Car-Parrinello method are affected by two types of error: one is due to the oscillations of the electrons around the DFT energy minimum, and the second is due to the finite mass of the electronic fluid that produces a _sistematic_ error in the forces, as if the electrons add mass to the ionic core. This second kind of error is can be controlled by this parameter, that tries to adjust the electronic mass to obtain the desidered ratio between CP forces and true DFT forces. Then you may want to modify the ionic mass to correct the leading factor of this error."},{name:"temperature_tolerance",required:!1,valid_types:"Float",info:"Temperature tolerance in K used to say if the npt is equilibrated. If not setted, use the standard deviation of the T time series"},{name:"tempw_initial_random",required:!1,valid_types:"Float, NoneType",info:"If provided, sets the initial temperature when randomly initializing the starting velocities."}],outputs:[{name:"dt",required:!0,valid_types:"Float",info:"The best integration timestep found"},{name:"emass",required:!0,valid_types:"Float",info:"The best electronic mass found"},{name:"full_traj",required:!0,valid_types:"TrajectoryData",info:"The full merged trajectory of all the simulations"},{name:"nve_prod_traj",required:!0,valid_types:"TrajectoryData",info:"The trajectory of the last NVE simulation"},{name:"cmdline_cp",required:!1,valid_types:"List",info:"The best command line parameters for the cp code"},{name:"kinds",required:!1,valid_types:"List",info:"The kinds for the structure with the modified ionic masses"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The initial cg steps failed. I cannot start to work."},{status:402,message:"Nose-Hoover thermostat failed."},{status:403,message:"Final cg after Nose-Hoover failed."},{status:404,message:"Error in the NVE simulation"},{status:405,message:"The simulations are calculating very expensive random numbers. There is something wrong (cutoff? metal? boo?)"},{status:406,message:"Wrong input parameters"},{status:407,message:"Parallel test was not succesful, maybe there is something more wrong."},{status:408,message:"Multiple errors in the simulation that cannot fix."},{status:409,message:"This is a bug in the workchain."},{status:410,message:"The initial simulation failed. I cannot start to work. Probably the configuration is not suitable for a molecular dynamics run or the trial integration timestep is too big"}]},class:"aiida_QECpWorkChain.workflow:CpWorkChain"}}},commits_count:6,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/rikigigi/aiida-QECpWorkChain",is_installable:"True"},"aiida-abinit":{code_home:"https://github.com/sponce24/aiida-abinit",entry_point_prefix:"abinit",pip_url:"aiida-abinit",plugin_info:"https://raw.github.com/sponce24/aiida-abinit/master/setup.json",name:"aiida-abinit",package_name:"aiida_abinit",hosted_on:"github.com",metadata:{release_date:"2023-10-04",description:"The AiiDA plugin for ABINIT.",author_email:"Samuel Ponce <samuel.pon@gmail.com>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"0.5.0"},aiida_version:">=2.0,<3.0",entry_points:{"aiida.calculations":{abinit:{description:["AiiDA calculation plugin wrapping the abinit executable."],spec:{inputs:[{name:"kpoints",required:!0,valid_types:"KpointsData",info:"The k-point mesh or path"},{name:"parameters",required:!0,valid_types:"Dict",info:"The ABINIT input parameters."},{name:"pseudos",required:!0,valid_types:"Psp8Data, JthXmlData",info:"The pseudopotentials."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"A remote folder used for restarts."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Various special settings."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"Various output quantities."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_bands",required:!1,valid_types:"BandsData",info:"Final electronic bands if present."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"Final structure of the calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:"Trajectory of various output quantities over the calculation if present."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"Calculation did not produce all expected output files."},{status:101,message:"Calculation did not produce the expected `[prefix]o_GSR.nc` output file."},{status:102,message:"Calculation did not produce the expected `[prefix]o_HIST.nc` output file."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the `stdout` output file."},{status:301,message:"The `stdout` output file could not be read."},{status:302,message:"The `stdout` output file could not be parsed."},{status:303,message:"The `abipy` `EventsParser` reports that the runw as not completed."},{status:304,message:"The output file contains one or more error messages."},{status:305,message:"The output file contains one or more warning messages."},{status:312,message:"The output structure could not be parsed."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:500,message:"The SCF minimization cycle did not converge."},{status:501,message:"The ionic minimization cycle did not converge."}]},class:"aiida_abinit.calculations:AbinitCalculation"}},"aiida.parsers":{abinit:"aiida_abinit.parsers:AbinitParser"},"aiida.workflows":{"abinit.base":{description:["Base Abinit Workchain to perform a DFT calculation. Validates parameters and restart."],spec:{inputs:[{name:"abinit",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit k-points mesh or list. Either this or `kpoints_distance` must be provided."},{name:"kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-point mesh will be generated automatically by a calculation function based on the input structure."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"Various output quantities."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_bands",required:!1,valid_types:"BandsData",info:"Final electronic bands if present."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"Final structure of the calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:"Trajectory of various output quantities over the calculation if present."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"`pseudos` could not be used to get the necessary pseudos."},{status:202,message:"Neither the `kpoints` nor the `kpoints_distance` input was specified."},{status:203,message:"Neither the `options` nor `automatic_parallelization` input was specified."},{status:204,message:"The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_abinit.workflows.base:AbinitBaseWorkChain"}}},commits_count:0,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-abinit",is_installable:"True"},"aiida-aenet":{code_home:"https://gitlab.com/lattice737/aiida-aenet",development_status:"planning",entry_point_prefix:"aenet",pip_url:"https://gitlab.com/lattice737/aiida-aenet",name:"aiida-aenet",package_name:"aiida_aenet",hosted_on:"gitlab.com",metadata:{author:"Nicholas Martinez",author_email:"nicholasmartinez@my.unt.edu",version:"0.1.0",description:"AiiDA plugin to construct machine-learning potentials using aenet",classifiers:["Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Development Status :: 0 - Alpha"]},aiida_version:"~=1.2",entry_points:{"aiida.data":{"aenet.algorithm":"aiida_aenet.data.algorithm:AenetAlgorithm","aenet.potential":"aiida_aenet.data.potentials:AenetPotential"},"aiida.calculations":{"aenet.cur":"aiida_aenet.calculations.cur:CurCalculation","aenet.generate":"aiida_aenet.calculations.generate:AenetGenerateCalculation","aenet.predict":"aiida_aenet.calculations.predict:AenetPredictCalculation","aenet.simulate":"aiida_aenet.calculations.simulate:AenetLammpsMdCalculation","aenet.train":"aiida_aenet.calculations.train:AenetTrainCalculation","aenet.transform":"aiida_aenet.calculations.transform:TransformCalculation"},"aiida.parsers":{"aenet.generate":"aiida_aenet.parsers.generate:AenetGenerateParser","aenet.predict":"aiida_aenet.parsers.predict:AenetPredictParser","aenet.simulate":"aiida_aenet.parsers.simulate:AenetLammpsMdParser","aenet.train":"aiida_aenet.parsers.train:AenetTrainParser"},"aiida.workflows":{"aenet.build_reference":"aiida_aenet.workflows.build_reference:BuildReferenceWorkChain","aenet.compare_simulations":"aiida_aenet.workflows.compare_simulations:CompareSimulationsWorkChain","aenet.make_potential":"aiida_aenet.workflows.make_potential:MakePotentialWorkChain","aenet.make_structures":"aiida_aenet.workflows.make_structures:MakeStructuresWorkChain"},"aenet.potentials":{"lammps.ann":"aiida_aenet.data.potentials.lammps:ANN"}},commits_count:0,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:6},{colorclass:"brown",text:"Parsers",count:4},{colorclass:"red",text:"Data",count:2},{colorclass:"green",text:"Workflows",count:4},{colorclass:"orange",text:"Other (Aenet potentials)",count:1}],pip_install_cmd:"pip install https://gitlab.com/lattice737/aiida-aenet"},"aiida-aimall":{entry_point_prefix:"aimall",code_home:"https://github.com/kmlefran/aiida-aimall",pip_url:"aiida-aimall",documentation_url:"https://aiida-aimall.readthedocs.io/en/latest/",plugin_info:"https://raw.githubusercontent.com/kmlefran/aiida-aimall/main/pyproject.toml",version_file:"https://raw.githubusercontent.com/kmlefran/aiida-aimall/main/aiida_aimall/__init__.py",name:"aiida-aimall",package_name:"aiida_aimall",hosted_on:"github.com",metadata:{release_date:"2024-09-12",description:"A plugin to interface AIMAll with AiiDA",author_email:"Kevin Lefrancois-Gagnon <kgagnon@lakeheadu.ca>",classifiers:["Development Status :: 3 - Alpha","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11"],version:"1.0.1"},aiida_version:">=2.0,<3",entry_points:{"aiida.calculations":{"aimall.aimqb":{description:["AiiDA calculation plugin wrapping the aimqb executable.","","    Attributes:","        parameters (AimqbParameters): command line parameters for the AimqbCalculation","        file (aiida.orm.SinglefileData): the wfx, wfn, or fchk file to be run","        code (aiida.orm.Code): code of the AIMQB executable","        attached_atom_int (aiida.orm.Int): optional integer label of the atom that is attached to the rest of the molecule","        group_atoms (aiida.orm.List): optional integer list of ids of atoms comprising the group for AimqbGroupParser","","    Example:","        ::","","            code = orm.load_code('aimall@localhost')",'            AimqbParameters = DataFactory("aimall.aimqb")','            aim_params = AimqbParameters(parameter_dict={"naat": 2, "nproc": 2, "atlaprhocps": True})','            file = SinglefileData("/absolute/path/to/file")',"            # Alternatively, if you have the file as a string, you can build the file with:","            # file=SinglefileData(io.BytesIO(file_string.encode()))",'            AimqbCalculation = CalculationFactory("aimall.aimqb")',"            builder  = AimqbCalculation.get_builder()","            builder.parameters = aim_params","            builder.file = file","            builder.code = code",'            builder.metadata.options.resources = {"num_machines": 1, "num_mpiprocs_per_machine": 2}',"            builder.submit()","","    Note:","        By default, the AimqbBaseParser is used, getting atomic, BCP, and (if applicable) LapRhoCps.","            You can opt to use the AimqbGroupParser, which also returns the integrated group properties","            of a group, as well as the atomic graph descriptor of the group. In doing so, you can also","            define the atoms included in the group, which, by convention, defaults to all atoms except atom 2.","            You can further specify which atom of the group is the one bonded to the substrate, which defaults to","            atom 1.  This is done by providing this to the builder:","","        ::","",'            builder.metadata.options.parser_name = "aimall.group"',"            builder.attached_atom_int = Int(1)","            builder.group_atoms = List([1,3,4,5,6])"],spec:{inputs:[{name:"file",required:!0,valid_types:"SinglefileData",info:"fchk, wfn, or wfx to run AimQB on"},{name:"parameters",required:!0,valid_types:"AimqbParameters",info:"Command line parameters for aimqb"},{name:"attached_atom_int",required:!1,valid_types:"Int",info:"id # of attached atom for graph descriptor. Defaults to atom 1"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"group_atoms",required:!1,valid_types:"List",info:"Integer ids of atoms in groups to include. e.g. [1,3,4]. Defaults to all atoms in molecule except atom 2"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The computed parameters of an AIMAll calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:210,message:"The retrieved folder did not contain the output file."}]},class:"aiida_aimall.calculations:AimqbCalculation"}},"aiida.data":{"aimall.aimqb":"aiida_aimall.data:AimqbParameters"},"aiida.parsers":{"aimall.base":"aiida_aimall.parsers:AimqbBaseParser","aimall.group":"aiida_aimall.parsers:AimqbGroupParser"},"aiida.workflows":{"aimall.aimreor":"aiida_aimall.workchains.param_parts:AIMAllReorWorkChain","aimall.gausstoaim":"aiida_aimall.workchains.qc_programs:GaussianToAIMWorkChain","aimall.qmtoaim":"aiida_aimall.workchains.qc_programs:QMToAIMWorkChain","aimall.smitogauss":"aiida_aimall.workchains.param_parts:SmilesToGaussianWorkChain","aimall.subparam":"aiida_aimall.workchains.subparam:SubstituentParameterWorkChain","aimall.wfxtoaim":"aiida_aimall.workchains.qc_programs:GenerateWFXToAIMWorkChain"}},commits_count:274,development_status:"alpha",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"red",text:"Data",count:1},{colorclass:"green",text:"Workflows",count:6}],pip_install_cmd:"pip install aiida-aimall",is_installable:"True"},"aiida-alloy":{code_home:"https://github.com/DanielMarchand/aiida-alloy",development_status:"beta",entry_point_prefix:"alloy",pip_url:"git+https://github.com/DanielMarchand/aiida-alloy",name:"aiida-alloy",package_name:"aiida_alloy",hosted_on:"github.com",metadata:{author:"The AiiDA developers group",author_email:"",version:"0.1.0a0",description:"Aiida Workflows for Elastic Constants using Quantum Espresso",classifiers:["Programming Language :: Python"]},aiida_version:">=1.0.0a0",entry_points:{"aiida.workflows":{elastic:"aiida_alloy.workflows.ElasticWorkChain:ElasticWorkChain"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-alloy<pre>Collecting git+https://github.com/DanielMarchand/aiida-alloy
-  Cloning https://github.com/DanielMarchand/aiida-alloy to /tmp/pip-req-build-kq4jyzh9
-  Running command git clone --filter=blob:none --quiet https://github.com/DanielMarchand/aiida-alloy /tmp/pip-req-build-kq4jyzh9
+  Cloning https://github.com/DanielMarchand/aiida-alloy to /tmp/pip-req-build-rmh77p35
+  Running command git clone --filter=blob:none --quiet https://github.com/DanielMarchand/aiida-alloy /tmp/pip-req-build-rmh77p35
   Resolved https://github.com/DanielMarchand/aiida-alloy to commit dfae54b29291dfe94d4a5ca136738020f447bc1e
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'error'
@@ -90,7 +90,7 @@ c,porturrently only the first element of the list is used.
       Traceback (most recent call last):
         File "<string>", line 2, in <module>
         File "<pip-setuptools-caller>", line 34, in <module>
-        File "/tmp/pip-req-build-kq4jyzh9/setup.py", line 20, in <module>
+        File "/tmp/pip-req-build-rmh77p35/setup.py", line 20, in <module>
           long_description=open('README.md').read(),
       FileNotFoundError: [Errno 2] No such file or directory: 'README.md'
       [end of output]
@@ -119,8 +119,8 @@ ImportError: cannot import name 'JobCalculation' from 'aiida.orm' (/opt/conda/li
 ERROR: Packages installed from PyPI cannot depend on packages which are not also hosted on PyPI.
 aiida-catmat depends on aiida-vasp@ git+https://github.com/aiida-vasp/aiida-vasp.git@14771c14ac5ccb08ac521d5936eb0c4ec5b9337f
 </pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W019'>W019</a>: No <code>bdist_wheel</code> available for PyPI release.","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found","<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'vasp_base_parser' does not start with prefix 'catmat.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'vasp.base' does not start with prefix 'catmat.'"],summaryinfo:[{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:5}],pip_install_cmd:"pip install --pre aiida-catmat",is_installable:"False"},"aiida-ce":{code_home:"https://github.com/unkcpz/aiida-ce",development_status:"beta",entry_point_prefix:"ce",pip_url:"git+https://github.com/unkcpz/aiida-ce",name:"aiida-ce",package_name:"aiida_ce",hosted_on:"github.com",metadata:{author:"unkcpz",author_email:"morty.yu@yahoo.com",version:"0.1.0a0",description:"AiiDA plugin for running cluster expansion using icet.",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Framework :: AiiDA"]},aiida_version:">=1.0.0,<2.0.0",entry_points:{"aiida.data":{ce:"aiida_ce.data:DiffParameters","ce.structures":"aiida_ce.data.structure_set:StructureSet","ce.cluster":"aiida_ce.data.cluster:ClusterSpaceData"},"aiida.calculations":{"ce.genenum":"aiida_ce.calculations.genenum:EnumCalculation","ce.gensqs":"aiida_ce.calculations.gensqs:SqsCalculation","ce.train":"aiida_ce.calculations.train:TrainCalculation"},"aiida.parsers":{"ce.genenum":"aiida_ce.parsers.genenum:EnumParser","ce.gensqs":"aiida_ce.parsers.gensqs:SqsParser","ce.train":"aiida_ce.parsers.train:TrainParser"},"aiida.cmdline.data":{ce:"aiida_ce.cli:data_cli"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-ce<pre>Collecting git+https://github.com/unkcpz/aiida-ce
-  Cloning https://github.com/unkcpz/aiida-ce to /tmp/pip-req-build-vzeryh87
-  Running command git clone --filter=blob:none --quiet https://github.com/unkcpz/aiida-ce /tmp/pip-req-build-vzeryh87
+  Cloning https://github.com/unkcpz/aiida-ce to /tmp/pip-req-build-8und2gok
+  Running command git clone --filter=blob:none --quiet https://github.com/unkcpz/aiida-ce /tmp/pip-req-build-8und2gok
   Resolved https://github.com/unkcpz/aiida-ce to commit 84cbc7c1e14af3cac5530e092e529bc84cfcfe6d
   Installing build dependencies: started
   Installing build dependencies: finished with status 'done'
@@ -164,12 +164,12 @@ To fix this you could try to:
 2. remove package versions to allow pip attempt to solve the dependency conflict
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
-</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W019'>W019</a>: No <code>bdist_wheel</code> available for PyPI release.","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install aiida-champ",is_installable:"False"},"aiida-codtools":{code_home:"https://github.com/aiidateam/aiida-codtools",documentation_url:"https://aiida-codtools.readthedocs.io/",entry_point_prefix:"codtools",pip_url:"aiida-codtools",plugin_info:"https://raw.githubusercontent.com/aiidateam/aiida-codtools/master/setup.json",name:"aiida-codtools",package_name:"aiida_codtools",hosted_on:"github.com",metadata:{release_date:"2023-02-02",description:"The Official AiiDA plugin for the cod-tools package.",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"3.1.0"},aiida_version:">=2.1,<3.0",entry_points:{"aiida.calculations":{"codtools.cif_base":{description:["Generic `CalcJob` implementation that can easily be extended to work with any of the `cod-tools` scripts."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_base:CifBaseCalculation"},"codtools.cif_cell_contents":{description:["CalcJob plugin for the `cif_cell_contents` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"formulae",required:!0,valid_types:"Dict",info:"A dictionary of formulae present in the CIF."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_cell_contents:CifCellContentsCalculation"},"codtools.cif_cod_check":{description:["CalcJob plugin for the `cif_cod_check` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"messages",required:!0,valid_types:"Dict",info:"Warning and error messages returned by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_cod_check:CifCodCheckCalculation"},"codtools.cif_cod_deposit":{description:["CalcJob plugin for the `cif_cod_deposit` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:300,message:"The deposition failed for unknown reasons."},{status:310,message:"The deposition failed because the input was invalid."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."},{status:410,message:"The deposition failed because one or more CIFs already exist in the COD."},{status:420,message:"The structure is unchanged and so deposition is unnecessary."}]},class:"aiida_codtools.calculations.cif_cod_deposit:CifCodDepositCalculation"},"codtools.cif_cod_numbers":{description:["CalcJob plugin for the `cif_cod_numbers` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"numbers",required:!0,valid_types:"Dict",info:"Mapping of COD IDs found with their formula and count."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_cod_numbers:CifCodNumbersCalculation"},"codtools.cif_filter":{description:["CalcJob plugin for the `cif_filter` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF produced by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_filter:CifFilterCalculation"},"codtools.cif_select":{description:["CalcJob plugin for the `cif_select` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF produced by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_select:CifSelectCalculation"},"codtools.cif_split_primitive":{description:["CalcJob plugin for the `cif_split_primitive` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"cifs",required:!0,valid_types:"CifData",info:"The CIFs produced by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_split_primitive:CifSplitPrimitiveCalculation"},"codtools.primitive_structure_from_cif":{description:["Attempt to parse the given `CifData` and create a `StructureData` from it.","","    First the raw CIF file is parsed with the given `parse_engine`. The resulting `StructureData` is then passed through","    SeeKpath to try and get the primitive cell. If that is successful, important structural parameters as determined by","    SeeKpath will be set as extras on the structure node which is then returned as output.","","    :param cif: the `CifData` node","    :param parse_engine: the parsing engine, supported libraries 'ase' and 'pymatgen'","    :param symprec: a `Float` node with symmetry precision for determining primitive cell in SeeKpath","    :param site_tolerance: a `Float` node with the fractional coordinate distance tolerance for finding overlapping","        sites. This will only be used if the parse_engine is pymatgen","    :return: the primitive `StructureData` as determined by SeeKpath"],spec:{inputs:[{name:"cif",required:!0,valid_types:"Data",info:"the `CifData` node"},{name:"parse_engine",required:!0,valid_types:"Data",info:"the parsing engine, supported libraries 'ase' and 'pymatgen'"},{name:"site_tolerance",required:!0,valid_types:"Data",info:"a `Float` node with the fractional coordinate distance tolerance for finding overlapping\nsites. This will only be used if the parse_engine is pymatgen"},{name:"symprec",required:!0,valid_types:"Data",info:"a `Float` node with symmetry precision for determining primitive cell in SeeKpath"},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_codtools.calculations.functions.primitive_structure_from_cif:primitive_structure_from_cif"}},"aiida.parsers":{"codtools.cif_base":"aiida_codtools.parsers.cif_base:CifBaseParser","codtools.cif_cell_contents":"aiida_codtools.parsers.cif_cell_contents:CifCellContentsParser","codtools.cif_cod_check":"aiida_codtools.parsers.cif_cod_check:CifCodCheckParser","codtools.cif_cod_deposit":"aiida_codtools.parsers.cif_cod_deposit:CifCodDepositParser","codtools.cif_cod_numbers":"aiida_codtools.parsers.cif_cod_numbers:CifCodNumbersParser","codtools.cif_split_primitive":"aiida_codtools.parsers.cif_split_primitive:CifSplitPrimitiveParser"},"aiida.workflows":{"codtools.cif_clean":{description:["WorkChain to clean a `CifData` node using the `cif_filter` and `cif_select` scripts of `cod-tools`.","","    It will first run `cif_filter` to correct syntax errors, followed by `cif_select` which will canonicalize the tags.","    If a group is passed for the `group_structure` input, the atomic structure library defined by the `engine` input","    will be used to parse the final cleaned `CifData` to construct a `StructureData` object, which will then be passed","    to the `SeeKpath` library to analyze it and return the primitive structure"],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CifData node that is to be cleaned."},{name:"cif_filter",required:!0,valid_types:"Data",info:""},{name:"cif_select",required:!0,valid_types:"Data",info:""},{name:"group_cif",required:!1,valid_types:"Group, NoneType",info:"An optional Group to which the final cleaned CifData node will be added."},{name:"group_structure",required:!1,valid_types:"Group, NoneType",info:"An optional Group to which the final reduced StructureData node will be added."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parse_engine",required:!1,valid_types:"Str",info:"The atomic structure engine to parse the cif and create the structure."},{name:"site_tolerance",required:!1,valid_types:"Float",info:"The fractional coordinate distance tolerance for finding overlapping sites (pymatgen only)."},{name:"symprec",required:!1,valid_types:"Float",info:"The symmetry precision used by SeeKpath for crystal symmetry refinement."}],outputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The cleaned CifData node."},{name:"structure",required:!1,valid_types:"StructureData",info:"The primitive cell structure created with SeeKpath from the cleaned CifData."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The CifFilterCalculation step failed."},{status:402,message:"The CifSelectCalculation step failed."},{status:410,message:"The cleaned CifData contains sites with unknown species."},{status:411,message:"The cleaned CifData defines no atomic sites."},{status:412,message:"The cleaned CifData defines sites with attached hydrogens with incomplete positional data."},{status:413,message:"The cleaned CifData defines sites with invalid atomic occupancies."},{status:414,message:"Failed to parse a StructureData from the cleaned CifData."},{status:420,message:"SeeKpath failed to determine the primitive structure."},{status:421,message:"SeeKpath detected inconsistent symmetry operations."}]},class:"aiida_codtools.workflows.cif_clean:CifCleanWorkChain"}},console_scripts:{"aiida-codtools":"aiida_codtools.cli:cmd_root"}},commits_count:0,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:9},{colorclass:"brown",text:"Parsers",count:6},{colorclass:"green",text:"Workflows",count:1},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install aiida-codtools",is_installable:"True"},"aiida-core":{code_home:"https://github.com/aiidateam/aiida-core",development_status:"stable",documentation_url:"https://aiida-core.readthedocs.io/",entry_point_prefix:"",package_name:"aiida",pip_url:"aiida-core",plugin_info:"https://raw.githubusercontent.com/aiidateam/aiida-core/master/setup.json",name:"aiida-core",hosted_on:"github.com",metadata:{release_date:"2024-11-06",description:"AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering"],version:"2.6.3"},aiida_version:"==2.6.3",entry_points:{"aiida.brokers":{"core.rabbitmq":"aiida.brokers.rabbitmq.broker:RabbitmqBroker"},"aiida.calculations":{"core.arithmetic.add":{description:["`CalcJob` implementation to add two numbers using bash for testing and demonstration purposes."],spec:{inputs:[{name:"x",required:!0,valid_types:"Int, Float",info:"The left operand."},{name:"y",required:!0,valid_types:"Int, Float",info:"The right operand."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"sum",required:!0,valid_types:"Int, Float",info:"The sum of the left and right operand."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:310,message:"The output file could not be read."},{status:320,message:"The output file contains invalid output."},{status:410,message:"The sum of the operands is a negative number."}]},class:"aiida.calculations.arithmetic.add:ArithmeticAddCalculation"},"core.templatereplacer":{description:["Simple stub of a plugin that can be used to replace some text in a given template.","    Can be used for many different codes, or as a starting point to develop a new plugin.","","    This simple plugin takes two node inputs, both of type Dict, with the labels","    'parameters' and 'template'","","    You can also add other SinglefileData nodes as input, that will be copied according to","    what is written in 'template' (see below).","","    * parameters: a set of parameters that will be used for substitution.","","    * template: can contain the following parameters:","","        * input_file_template: a string with substitutions to be managed with the format()","          function of python, i.e. if you want to substitute a variable called 'varname', you write","          {varname} in the text. See http://www.python.org/dev/peps/pep-3101/ for more","          details. The replaced file will be the input file.","","        * input_file_name: a string with the file name for the input. If it is not provided, no","          file will be created.","","        * output_file_name: a string with the file name for the output. If it is not provided, no","          redirection will be done and the output will go in the scheduler output file.","","        * cmdline_params: a list of strings, to be passed as command line parameters.","          Each one is substituted with the same rule of input_file_template. Optional","","        * input_through_stdin: if True, the input file name is passed via stdin. Default is False if missing.","","        * files_to_copy: if defined, a list of tuple pairs, with format ('link_name', 'dest_rel_path');","            for each tuple, an input link to this calculation is looked for, with link labeled 'link_label',","            and with file type 'Singlefile', and the content is copied to a remote file named 'dest_rel_path'","            Errors are raised in the input links are non-existent, or of the wrong type, or if there are","            unused input files.","","        * retrieve_temporary_files: a list of relative filepaths, that if defined, will be retrieved and","            temporarily stored in an unstored FolderData node that will be available during the","            Parser.parser_with_retrieved call under the key specified by the Parser.retrieved_temporary_folder key"],spec:{inputs:[{name:"template",required:!0,valid_types:"Dict",info:"A template for the input file."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"files",required:!1,valid_types:"RemoteData, SinglefileData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters used to replace placeholders in the template."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"The temporary retrieved folder data node could not be accessed."},{status:305,message:"The `template` input node did not specify the key `output_file_name`."},{status:310,message:"The output file could not be read from the retrieved folder."},{status:311,message:"A temporary retrieved file could not be read from the temporary retrieved folder."},{status:320,message:"The output file contains invalid output."}]},class:"aiida.calculations.templatereplacer:TemplatereplacerCalculation"},"core.transfer":{description:["Utility to copy files from different FolderData and RemoteData nodes into a single place.","","    The final destination for these files can be either the local repository (by creating a","    new FolderData node to store them) or in the remote computer (by leaving the files in a","    new remote folder saved in a RemoteData node).","","    Only files from the local computer and from remote folders in the same external computer","    can be moved at the same time with a single instance of this CalcJob.","","    The user needs to provide three inputs:","","        * ``instructions``: a dict node specifying which files to copy from which nodes.","        * ``source_nodes``: a dict of nodes, each with a unique identifier label as its key.","        * ``metadata.computer``: the computer that contains the remote files and will contain","          the final RemoteData node.","","    The ``instructions`` dict must have the ``retrieve_files`` flag. The CalcJob will create a","    new folder in the remote machine (``RemoteData``) and put all the files there and will either:","","        (1) leave them there (``retrieve_files = False``) or ...","        (2) retrieve all the files and store them locally in a ``FolderData``  (``retrieve_files = True``)","","    The `instructions` dict must also contain at least one list with specifications of which files","    to copy and from where. All these lists take tuples of 3 that have the following format:","","    .. code-block:: python","","        ( source_node_key, path_to_file_in_source, path_to_file_in_target)","","    where the ``source_node_key`` has to be the respective one used when providing the node in the","    ``source_nodes`` input nodes dictionary.","","","    The two main lists to include are ``local_files`` (for files to be taken from FolderData nodes)","    and ``remote_files`` (for files to be taken from RemoteData nodes). Alternatively, files inside","    of RemoteData nodes can instead be put in the ``symlink_files`` list: the only difference is that","    files from the first list will be fully copied in the target RemoteData folder, whereas for the","    files in second list only a symlink to the original file will be created there. This will only","    affect the content of the final RemoteData target folder, but in both cases the full file will","    be copied back in the local target FolderData (if ``retrieve_files = True``)."],spec:{inputs:[{name:"instructions",required:!0,valid_types:"Dict",info:"A dictionary containing the `retrieve_files` flag and at least one of the file lists:`local_files`, `remote_files` and/or `symlink_files`."},{name:"source_nodes",required:!0,valid_types:"FolderData, RemoteData",info:"All the nodes that contain files referenced in the instructions."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida.calculations.transfer:TransferCalculation"}},"aiida.calculations.importers":{"core.arithmetic.add":"aiida.calculations.importers.arithmetic.add:ArithmeticAddCalculationImporter"},"aiida.calculations.monitors":{"core.always_kill":"aiida.calculations.monitors.base:always_kill"},"aiida.cmdline.computer.configure":{"core.local":"aiida.transports.plugins.local:CONFIGURE_LOCAL_CMD","core.ssh":"aiida.transports.plugins.ssh:CONFIGURE_SSH_CMD"},"aiida.cmdline.data":{"core.array":"aiida.cmdline.commands.cmd_data.cmd_array:array","core.bands":"aiida.cmdline.commands.cmd_data.cmd_bands:bands","core.cif":"aiida.cmdline.commands.cmd_data.cmd_cif:cif","core.dict":"aiida.cmdline.commands.cmd_data.cmd_dict:dictionary","core.remote":"aiida.cmdline.commands.cmd_data.cmd_remote:remote","core.singlefile":"aiida.cmdline.commands.cmd_data.cmd_singlefile:singlefile","core.structure":"aiida.cmdline.commands.cmd_data.cmd_structure:structure","core.trajectory":"aiida.cmdline.commands.cmd_data.cmd_trajectory:trajectory","core.upf":"aiida.cmdline.commands.cmd_data.cmd_upf:upf"},"aiida.cmdline.data.structure.import":{},"aiida.data":{"core.array":"aiida.orm.nodes.data.array.array:ArrayData","core.array.bands":"aiida.orm.nodes.data.array.bands:BandsData","core.array.kpoints":"aiida.orm.nodes.data.array.kpoints:KpointsData","core.array.projection":"aiida.orm.nodes.data.array.projection:ProjectionData","core.array.trajectory":"aiida.orm.nodes.data.array.trajectory:TrajectoryData","core.array.xy":"aiida.orm.nodes.data.array.xy:XyData","core.base":"aiida.orm.nodes.data:BaseType","core.bool":"aiida.orm.nodes.data.bool:Bool","core.cif":"aiida.orm.nodes.data.cif:CifData","core.code":"aiida.orm.nodes.data.code.legacy:Code","core.code.containerized":"aiida.orm.nodes.data.code.containerized:ContainerizedCode","core.code.installed":"aiida.orm.nodes.data.code.installed:InstalledCode","core.code.portable":"aiida.orm.nodes.data.code.portable:PortableCode","core.dict":"aiida.orm.nodes.data.dict:Dict","core.enum":"aiida.orm.nodes.data.enum:EnumData","core.float":"aiida.orm.nodes.data.float:Float","core.folder":"aiida.orm.nodes.data.folder:FolderData","core.int":"aiida.orm.nodes.data.int:Int","core.jsonable":"aiida.orm.nodes.data.jsonable:JsonableData","core.list":"aiida.orm.nodes.data.list:List","core.numeric":"aiida.orm.nodes.data.numeric:NumericType","core.orbital":"aiida.orm.nodes.data.orbital:OrbitalData","core.remote":"aiida.orm.nodes.data.remote.base:RemoteData","core.remote.stash":"aiida.orm.nodes.data.remote.stash.base:RemoteStashData","core.remote.stash.folder":"aiida.orm.nodes.data.remote.stash.folder:RemoteStashFolderData","core.singlefile":"aiida.orm.nodes.data.singlefile:SinglefileData","core.str":"aiida.orm.nodes.data.str:Str","core.structure":"aiida.orm.nodes.data.structure:StructureData","core.upf":"aiida.orm.nodes.data.upf:UpfData"},"aiida.groups":{core:"aiida.orm.groups:Group","core.auto":"aiida.orm.groups:AutoGroup","core.import":"aiida.orm.groups:ImportGroup","core.upf":"aiida.orm.groups:UpfFamily"},"aiida.node":{data:"aiida.orm.nodes.data.data:Data",process:"aiida.orm.nodes.process.process:ProcessNode","process.calculation":"aiida.orm.nodes.process.calculation.calculation:CalculationNode","process.calculation.calcfunction":"aiida.orm.nodes.process.calculation.calcfunction:CalcFunctionNode","process.calculation.calcjob":"aiida.orm.nodes.process.calculation.calcjob:CalcJobNode","process.workflow":"aiida.orm.nodes.process.workflow.workflow:WorkflowNode","process.workflow.workchain":"aiida.orm.nodes.process.workflow.workchain:WorkChainNode","process.workflow.workfunction":"aiida.orm.nodes.process.workflow.workfunction:WorkFunctionNode"},"aiida.parsers":{"core.arithmetic.add":"aiida.parsers.plugins.arithmetic.add:ArithmeticAddParser","core.templatereplacer":"aiida.parsers.plugins.templatereplacer.parser:TemplatereplacerParser"},"aiida.schedulers":{"core.direct":"aiida.schedulers.plugins.direct:DirectScheduler","core.lsf":"aiida.schedulers.plugins.lsf:LsfScheduler","core.pbspro":"aiida.schedulers.plugins.pbspro:PbsproScheduler","core.sge":"aiida.schedulers.plugins.sge:SgeScheduler","core.slurm":"aiida.schedulers.plugins.slurm:SlurmScheduler","core.torque":"aiida.schedulers.plugins.torque:TorqueScheduler"},"aiida.storage":{"core.psql_dos":"aiida.storage.psql_dos.backend:PsqlDosBackend","core.sqlite_dos":"aiida.storage.sqlite_dos.backend:SqliteDosStorage","core.sqlite_temp":"aiida.storage.sqlite_temp.backend:SqliteTempBackend","core.sqlite_zip":"aiida.storage.sqlite_zip.backend:SqliteZipBackend"},"aiida.tools.calculations":{},"aiida.tools.data.orbitals":{"core.orbital":"aiida.tools.data.orbital.orbital:Orbital","core.realhydrogen":"aiida.tools.data.orbital.realhydrogen:RealhydrogenOrbital"},"aiida.tools.dbexporters":{},"aiida.tools.dbimporters":{"core.cod":"aiida.tools.dbimporters.plugins.cod:CodDbImporter","core.icsd":"aiida.tools.dbimporters.plugins.icsd:IcsdDbImporter","core.materialsproject":"aiida.tools.dbimporters.plugins.materialsproject:MaterialsProjectImporter","core.mpds":"aiida.tools.dbimporters.plugins.mpds:MpdsDbImporter","core.mpod":"aiida.tools.dbimporters.plugins.mpod:MpodDbImporter","core.nninc":"aiida.tools.dbimporters.plugins.nninc:NnincDbImporter","core.oqmd":"aiida.tools.dbimporters.plugins.oqmd:OqmdDbImporter","core.pcod":"aiida.tools.dbimporters.plugins.pcod:PcodDbImporter","core.tcod":"aiida.tools.dbimporters.plugins.tcod:TcodDbImporter"},"aiida.transports":{"core.local":"aiida.transports.plugins.local:LocalTransport","core.ssh":"aiida.transports.plugins.ssh:SshTransport"},"aiida.workflows":{"core.arithmetic.add_multiply":{description:["Add two numbers and multiply it with a third."],spec:{inputs:[{name:"x",required:!0,valid_types:"Data",info:""},{name:"y",required:!0,valid_types:"Data",info:""},{name:"z",required:!0,valid_types:"Data",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida.workflows.arithmetic.add_multiply:add_multiply"},"core.arithmetic.multiply_add":{description:["WorkChain to multiply two numbers and add a third, for testing and demonstration purposes."],spec:{inputs:[{name:"code",required:!0,valid_types:"AbstractCode",info:""},{name:"x",required:!0,valid_types:"Int",info:""},{name:"y",required:!0,valid_types:"Int",info:""},{name:"z",required:!0,valid_types:"Int",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"result",required:!0,valid_types:"Int",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:400,message:"The result is a negative number."}]},class:"aiida.workflows.arithmetic.multiply_add:MultiplyAddWorkChain"}},console_scripts:{runaiida:"aiida.cmdline.commands.cmd_run:run",verdi:"aiida.cmdline.commands.cmd_verdi:verdi"}},commits_count:283,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:3},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"red",text:"Data",count:29},{colorclass:"green",text:"Workflows",count:2},{colorclass:"purple",text:"Console scripts",count:2},{colorclass:"orange",text:"Other (Brokers, Calculations importers, Calculations monitors, ...)",count:49}],pip_install_cmd:"pip install aiida-core",is_installable:"True"},"aiida-cp2k":{code_home:"https://github.com/cp2k/aiida-cp2k",entry_point_prefix:"cp2k",pip_url:"aiida-cp2k",plugin_info:"https://raw.githubusercontent.com/cp2k/aiida-cp2k/master/setup.json",name:"aiida-cp2k",package_name:"aiida_cp2k",hosted_on:"github.com",metadata:{release_date:"2023-03-06",description:"The official AiiDA plugin for CP2K.",author:"The AiiDA team",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python :: 3"],version:"2.0.0"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{cp2k:{description:["This is a Cp2kCalculation, subclass of JobCalculation, to prepare input for an ab-initio CP2K calculation.","","    For information on CP2K, refer to: https://www.cp2k.org."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"The input parameters."},{name:"basissets",required:!1,valid_types:"",info:"A dictionary of basissets to be used in the calculations: key is the atomic symbol, value is either a single basisset or a list of basissets. If multiple basissets for a single symbol are passed, it is mandatory to specify a KIND section with a BASIS_SET keyword matching the names (or aliases) of the basissets."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"file",required:!1,valid_types:"SinglefileData, StructureData",info:"Additional input files."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoint mesh."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Working directory of a previously ran calculation to restart from."},{name:"pseudos",required:!1,valid_types:"",info:"A dictionary of pseudopotentials to be used in the calculations: key is the atomic symbol, value is either a single pseudopotential or a list of pseudopotentials. If multiple pseudos for a single symbol are passed, it is mandatory to specify a KIND section with a PSEUDOPOTENTIAL keyword matching the names (or aliases) of the pseudopotentials."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional input parameters."},{name:"structure",required:!1,valid_types:"StructureData, NoneType",info:"The main input structure."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The output dictionary containing results of the calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_bands",required:!1,valid_types:"BandsData",info:"Computed electronic band structure."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required output file."},{status:301,message:"The output file could not be read."},{status:302,message:"The output file could not be parsed."},{status:303,message:"The output file was incomplete."},{status:304,message:'The output file contains the word "ABORT".'},{status:312,message:"The output structure could not be parsed."},{status:350,message:"The parser raised an unexpected exception."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:500,message:"The ionic minimization cycle did not converge for the given thresholds."},{status:501,message:"The maximum number of optimization steps reached."}]},class:"aiida_cp2k.calculations:Cp2kCalculation"}},"aiida.parsers":{cp2k_advanced_parser:"aiida_cp2k.parsers:Cp2kAdvancedParser",cp2k_base_parser:"aiida_cp2k.parsers:Cp2kBaseParser",cp2k_tools_parser:"aiida_cp2k.parsers:Cp2kToolsParser"},"aiida.workflows":{"cp2k.base":{description:["Workchain to run a CP2K calculation with automated error handling and restarts."],spec:{inputs:[{name:"cp2k",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The output dictionary containing results of the calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"final_input_parameters",required:!1,valid_types:"Dict",info:"The input parameters used for the final calculation."},{name:"output_bands",required:!1,valid_types:"BandsData",info:"Computed electronic band structure."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unidentified unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:310,message:"The calculation failed with a known unrecoverable error."},{status:400,message:"The calculation didn't produce any data to restart from."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_cp2k.workchains:Cp2kBaseWorkChain"}}},commits_count:15,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:3},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-cp2k",is_installable:"True"},"aiida-crystal-dft":{code_home:"https://github.com/tilde-lab/aiida-crystal-dft",development_status:"beta",documentation_url:"https://github.com/tilde-lab/aiida-crystal-dft",entry_point_prefix:"crystal_dft",pip_url:"git+https://github.com/tilde-lab/aiida-crystal-dft",name:"aiida-crystal-dft",package_name:"aiida_crystal_dft",hosted_on:"github.com",metadata:{description:`Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the cloud infrastructures
+</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W019'>W019</a>: No <code>bdist_wheel</code> available for PyPI release.","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'CHAMP' does not start with prefix 'champ.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install aiida-champ",is_installable:"False"},"aiida-codtools":{code_home:"https://github.com/aiidateam/aiida-codtools",documentation_url:"https://aiida-codtools.readthedocs.io/",entry_point_prefix:"codtools",pip_url:"aiida-codtools",plugin_info:"https://raw.githubusercontent.com/aiidateam/aiida-codtools/master/setup.json",name:"aiida-codtools",package_name:"aiida_codtools",hosted_on:"github.com",metadata:{release_date:"2023-02-02",description:"The Official AiiDA plugin for the cod-tools package.",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"3.1.0"},aiida_version:">=2.1,<3.0",entry_points:{"aiida.calculations":{"codtools.cif_base":{description:["Generic `CalcJob` implementation that can easily be extended to work with any of the `cod-tools` scripts."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_base:CifBaseCalculation"},"codtools.cif_cell_contents":{description:["CalcJob plugin for the `cif_cell_contents` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"formulae",required:!0,valid_types:"Dict",info:"A dictionary of formulae present in the CIF."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_cell_contents:CifCellContentsCalculation"},"codtools.cif_cod_check":{description:["CalcJob plugin for the `cif_cod_check` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"messages",required:!0,valid_types:"Dict",info:"Warning and error messages returned by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_cod_check:CifCodCheckCalculation"},"codtools.cif_cod_deposit":{description:["CalcJob plugin for the `cif_cod_deposit` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:300,message:"The deposition failed for unknown reasons."},{status:310,message:"The deposition failed because the input was invalid."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."},{status:410,message:"The deposition failed because one or more CIFs already exist in the COD."},{status:420,message:"The structure is unchanged and so deposition is unnecessary."}]},class:"aiida_codtools.calculations.cif_cod_deposit:CifCodDepositCalculation"},"codtools.cif_cod_numbers":{description:["CalcJob plugin for the `cif_cod_numbers` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"numbers",required:!0,valid_types:"Dict",info:"Mapping of COD IDs found with their formula and count."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_cod_numbers:CifCodNumbersCalculation"},"codtools.cif_filter":{description:["CalcJob plugin for the `cif_filter` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF produced by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_filter:CifFilterCalculation"},"codtools.cif_select":{description:["CalcJob plugin for the `cif_select` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF produced by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_select:CifSelectCalculation"},"codtools.cif_split_primitive":{description:["CalcJob plugin for the `cif_split_primitive` script of the `cod-tools` package."],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CIF to be processed."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Command line parameters."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"cifs",required:!0,valid_types:"CifData",info:"The CIFs produced by the script."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"messages",required:!1,valid_types:"Dict",info:"Warning and error messages returned by script."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Neither the output for the error file could be read from the retrieved folder."},{status:311,message:"The output file could not be read from the retrieved folder."},{status:312,message:"The error file could not be read from the retrieved folder."},{status:313,message:"The output file is empty."},{status:320,message:"Invalid command line option passed."},{status:400,message:"The output file could not be parsed."},{status:410,message:"The output file could not be parsed into a CifData object."}]},class:"aiida_codtools.calculations.cif_split_primitive:CifSplitPrimitiveCalculation"},"codtools.primitive_structure_from_cif":{description:["Attempt to parse the given `CifData` and create a `StructureData` from it.","","    First the raw CIF file is parsed with the given `parse_engine`. The resulting `StructureData` is then passed through","    SeeKpath to try and get the primitive cell. If that is successful, important structural parameters as determined by","    SeeKpath will be set as extras on the structure node which is then returned as output.","","    :param cif: the `CifData` node","    :param parse_engine: the parsing engine, supported libraries 'ase' and 'pymatgen'","    :param symprec: a `Float` node with symmetry precision for determining primitive cell in SeeKpath","    :param site_tolerance: a `Float` node with the fractional coordinate distance tolerance for finding overlapping","        sites. This will only be used if the parse_engine is pymatgen","    :return: the primitive `StructureData` as determined by SeeKpath"],spec:{inputs:[{name:"cif",required:!0,valid_types:"Data",info:"the `CifData` node"},{name:"parse_engine",required:!0,valid_types:"Data",info:"the parsing engine, supported libraries 'ase' and 'pymatgen'"},{name:"site_tolerance",required:!0,valid_types:"Data",info:"a `Float` node with the fractional coordinate distance tolerance for finding overlapping\nsites. This will only be used if the parse_engine is pymatgen"},{name:"symprec",required:!0,valid_types:"Data",info:"a `Float` node with symmetry precision for determining primitive cell in SeeKpath"},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_codtools.calculations.functions.primitive_structure_from_cif:primitive_structure_from_cif"}},"aiida.parsers":{"codtools.cif_base":"aiida_codtools.parsers.cif_base:CifBaseParser","codtools.cif_cell_contents":"aiida_codtools.parsers.cif_cell_contents:CifCellContentsParser","codtools.cif_cod_check":"aiida_codtools.parsers.cif_cod_check:CifCodCheckParser","codtools.cif_cod_deposit":"aiida_codtools.parsers.cif_cod_deposit:CifCodDepositParser","codtools.cif_cod_numbers":"aiida_codtools.parsers.cif_cod_numbers:CifCodNumbersParser","codtools.cif_split_primitive":"aiida_codtools.parsers.cif_split_primitive:CifSplitPrimitiveParser"},"aiida.workflows":{"codtools.cif_clean":{description:["WorkChain to clean a `CifData` node using the `cif_filter` and `cif_select` scripts of `cod-tools`.","","    It will first run `cif_filter` to correct syntax errors, followed by `cif_select` which will canonicalize the tags.","    If a group is passed for the `group_structure` input, the atomic structure library defined by the `engine` input","    will be used to parse the final cleaned `CifData` to construct a `StructureData` object, which will then be passed","    to the `SeeKpath` library to analyze it and return the primitive structure"],spec:{inputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The CifData node that is to be cleaned."},{name:"cif_filter",required:!0,valid_types:"Data",info:""},{name:"cif_select",required:!0,valid_types:"Data",info:""},{name:"group_cif",required:!1,valid_types:"Group, NoneType",info:"An optional Group to which the final cleaned CifData node will be added."},{name:"group_structure",required:!1,valid_types:"Group, NoneType",info:"An optional Group to which the final reduced StructureData node will be added."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parse_engine",required:!1,valid_types:"Str",info:"The atomic structure engine to parse the cif and create the structure."},{name:"site_tolerance",required:!1,valid_types:"Float",info:"The fractional coordinate distance tolerance for finding overlapping sites (pymatgen only)."},{name:"symprec",required:!1,valid_types:"Float",info:"The symmetry precision used by SeeKpath for crystal symmetry refinement."}],outputs:[{name:"cif",required:!0,valid_types:"CifData",info:"The cleaned CifData node."},{name:"structure",required:!1,valid_types:"StructureData",info:"The primitive cell structure created with SeeKpath from the cleaned CifData."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The CifFilterCalculation step failed."},{status:402,message:"The CifSelectCalculation step failed."},{status:410,message:"The cleaned CifData contains sites with unknown species."},{status:411,message:"The cleaned CifData defines no atomic sites."},{status:412,message:"The cleaned CifData defines sites with attached hydrogens with incomplete positional data."},{status:413,message:"The cleaned CifData defines sites with invalid atomic occupancies."},{status:414,message:"Failed to parse a StructureData from the cleaned CifData."},{status:420,message:"SeeKpath failed to determine the primitive structure."},{status:421,message:"SeeKpath detected inconsistent symmetry operations."}]},class:"aiida_codtools.workflows.cif_clean:CifCleanWorkChain"}},console_scripts:{"aiida-codtools":"aiida_codtools.cli:cmd_root"}},commits_count:0,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:9},{colorclass:"brown",text:"Parsers",count:6},{colorclass:"green",text:"Workflows",count:1},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install aiida-codtools",is_installable:"True"},"aiida-core":{code_home:"https://github.com/aiidateam/aiida-core",development_status:"stable",documentation_url:"https://aiida-core.readthedocs.io/",entry_point_prefix:"",package_name:"aiida",pip_url:"aiida-core",plugin_info:"https://raw.githubusercontent.com/aiidateam/aiida-core/master/setup.json",name:"aiida-core",hosted_on:"github.com",metadata:{release_date:"2024-11-06",description:"AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering"],version:"2.6.3"},aiida_version:"==2.6.3",entry_points:{"aiida.brokers":{"core.rabbitmq":"aiida.brokers.rabbitmq.broker:RabbitmqBroker"},"aiida.calculations":{"core.arithmetic.add":{description:["`CalcJob` implementation to add two numbers using bash for testing and demonstration purposes."],spec:{inputs:[{name:"x",required:!0,valid_types:"Int, Float",info:"The left operand."},{name:"y",required:!0,valid_types:"Int, Float",info:"The right operand."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"sum",required:!0,valid_types:"Int, Float",info:"The sum of the left and right operand."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:310,message:"The output file could not be read."},{status:320,message:"The output file contains invalid output."},{status:410,message:"The sum of the operands is a negative number."}]},class:"aiida.calculations.arithmetic.add:ArithmeticAddCalculation"},"core.templatereplacer":{description:["Simple stub of a plugin that can be used to replace some text in a given template.","    Can be used for many different codes, or as a starting point to develop a new plugin.","","    This simple plugin takes two node inputs, both of type Dict, with the labels","    'parameters' and 'template'","","    You can also add other SinglefileData nodes as input, that will be copied according to","    what is written in 'template' (see below).","","    * parameters: a set of parameters that will be used for substitution.","","    * template: can contain the following parameters:","","        * input_file_template: a string with substitutions to be managed with the format()","          function of python, i.e. if you want to substitute a variable called 'varname', you write","          {varname} in the text. See http://www.python.org/dev/peps/pep-3101/ for more","          details. The replaced file will be the input file.","","        * input_file_name: a string with the file name for the input. If it is not provided, no","          file will be created.","","        * output_file_name: a string with the file name for the output. If it is not provided, no","          redirection will be done and the output will go in the scheduler output file.","","        * cmdline_params: a list of strings, to be passed as command line parameters.","          Each one is substituted with the same rule of input_file_template. Optional","","        * input_through_stdin: if True, the input file name is passed via stdin. Default is False if missing.","","        * files_to_copy: if defined, a list of tuple pairs, with format ('link_name', 'dest_rel_path');","            for each tuple, an input link to this calculation is looked for, with link labeled 'link_label',","            and with file type 'Singlefile', and the content is copied to a remote file named 'dest_rel_path'","            Errors are raised in the input links are non-existent, or of the wrong type, or if there are","            unused input files.","","        * retrieve_temporary_files: a list of relative filepaths, that if defined, will be retrieved and","            temporarily stored in an unstored FolderData node that will be available during the","            Parser.parser_with_retrieved call under the key specified by the Parser.retrieved_temporary_folder key"],spec:{inputs:[{name:"template",required:!0,valid_types:"Dict",info:"A template for the input file."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"files",required:!1,valid_types:"RemoteData, SinglefileData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters used to replace placeholders in the template."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"The temporary retrieved folder data node could not be accessed."},{status:305,message:"The `template` input node did not specify the key `output_file_name`."},{status:310,message:"The output file could not be read from the retrieved folder."},{status:311,message:"A temporary retrieved file could not be read from the temporary retrieved folder."},{status:320,message:"The output file contains invalid output."}]},class:"aiida.calculations.templatereplacer:TemplatereplacerCalculation"},"core.transfer":{description:["Utility to copy files from different FolderData and RemoteData nodes into a single place.","","    The final destination for these files can be either the local repository (by creating a","    new FolderData node to store them) or in the remote computer (by leaving the files in a","    new remote folder saved in a RemoteData node).","","    Only files from the local computer and from remote folders in the same external computer","    can be moved at the same time with a single instance of this CalcJob.","","    The user needs to provide three inputs:","","        * ``instructions``: a dict node specifying which files to copy from which nodes.","        * ``source_nodes``: a dict of nodes, each with a unique identifier label as its key.","        * ``metadata.computer``: the computer that contains the remote files and will contain","          the final RemoteData node.","","    The ``instructions`` dict must have the ``retrieve_files`` flag. The CalcJob will create a","    new folder in the remote machine (``RemoteData``) and put all the files there and will either:","","        (1) leave them there (``retrieve_files = False``) or ...","        (2) retrieve all the files and store them locally in a ``FolderData``  (``retrieve_files = True``)","","    The `instructions` dict must also contain at least one list with specifications of which files","    to copy and from where. All these lists take tuples of 3 that have the following format:","","    .. code-block:: python","","        ( source_node_key, path_to_file_in_source, path_to_file_in_target)","","    where the ``source_node_key`` has to be the respective one used when providing the node in the","    ``source_nodes`` input nodes dictionary.","","","    The two main lists to include are ``local_files`` (for files to be taken from FolderData nodes)","    and ``remote_files`` (for files to be taken from RemoteData nodes). Alternatively, files inside","    of RemoteData nodes can instead be put in the ``symlink_files`` list: the only difference is that","    files from the first list will be fully copied in the target RemoteData folder, whereas for the","    files in second list only a symlink to the original file will be created there. This will only","    affect the content of the final RemoteData target folder, but in both cases the full file will","    be copied back in the local target FolderData (if ``retrieve_files = True``)."],spec:{inputs:[{name:"instructions",required:!0,valid_types:"Dict",info:"A dictionary containing the `retrieve_files` flag and at least one of the file lists:`local_files`, `remote_files` and/or `symlink_files`."},{name:"source_nodes",required:!0,valid_types:"FolderData, RemoteData",info:"All the nodes that contain files referenced in the instructions."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job 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two numbers and multiply it with a third."],spec:{inputs:[{name:"x",required:!0,valid_types:"Data",info:""},{name:"y",required:!0,valid_types:"Data",info:""},{name:"z",required:!0,valid_types:"Data",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida.workflows.arithmetic.add_multiply:add_multiply"},"core.arithmetic.multiply_add":{description:["WorkChain to multiply two numbers and add a third, for testing and demonstration purposes."],spec:{inputs:[{name:"code",required:!0,valid_types:"AbstractCode",info:""},{name:"x",required:!0,valid_types:"Int",info:""},{name:"y",required:!0,valid_types:"Int",info:""},{name:"z",required:!0,valid_types:"Int",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"result",required:!0,valid_types:"Int",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:400,message:"The result is a negative number."}]},class:"aiida.workflows.arithmetic.multiply_add:MultiplyAddWorkChain"}},console_scripts:{runaiida:"aiida.cmdline.commands.cmd_run:run",verdi:"aiida.cmdline.commands.cmd_verdi:verdi"}},commits_count:286,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:3},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"red",text:"Data",count:29},{colorclass:"green",text:"Workflows",count:2},{colorclass:"purple",text:"Console scripts",count:2},{colorclass:"orange",text:"Other (Brokers, Calculations importers, Calculations monitors, ...)",count:49}],pip_install_cmd:"pip install aiida-core",is_installable:"True"},"aiida-cp2k":{code_home:"https://github.com/cp2k/aiida-cp2k",entry_point_prefix:"cp2k",pip_url:"aiida-cp2k",plugin_info:"https://raw.githubusercontent.com/cp2k/aiida-cp2k/master/setup.json",name:"aiida-cp2k",package_name:"aiida_cp2k",hosted_on:"github.com",metadata:{release_date:"2023-03-06",description:"The official AiiDA plugin for CP2K.",author:"The AiiDA team",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python :: 3"],version:"2.0.0"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{cp2k:{description:["This is a Cp2kCalculation, subclass of JobCalculation, to prepare input for an ab-initio CP2K calculation.","","    For information on CP2K, refer to: https://www.cp2k.org."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"The input parameters."},{name:"basissets",required:!1,valid_types:"",info:"A dictionary of basissets to be used in the calculations: key is the atomic symbol, value is either a single basisset or a list of basissets. If multiple basissets for a single symbol are passed, it is mandatory to specify a KIND section with a BASIS_SET keyword matching the names (or aliases) of the basissets."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"file",required:!1,valid_types:"SinglefileData, StructureData",info:"Additional input files."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoint mesh."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Working directory of a previously ran calculation to restart from."},{name:"pseudos",required:!1,valid_types:"",info:"A dictionary of pseudopotentials to be used in the calculations: key is the atomic symbol, value is either a single pseudopotential or a list of pseudopotentials. If multiple pseudos for a single symbol are passed, it is mandatory to specify a KIND section with a PSEUDOPOTENTIAL keyword matching the names (or aliases) of the pseudopotentials."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional input parameters."},{name:"structure",required:!1,valid_types:"StructureData, NoneType",info:"The main input structure."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The output dictionary containing results of the calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_bands",required:!1,valid_types:"BandsData",info:"Computed electronic band structure."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required output file."},{status:301,message:"The output file could not be read."},{status:302,message:"The output file could not be parsed."},{status:303,message:"The output file was incomplete."},{status:304,message:'The output file contains the word "ABORT".'},{status:312,message:"The output structure could not be parsed."},{status:350,message:"The parser raised an unexpected exception."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:500,message:"The ionic minimization cycle did not converge for the given thresholds."},{status:501,message:"The maximum number of optimization steps reached."}]},class:"aiida_cp2k.calculations:Cp2kCalculation"}},"aiida.parsers":{cp2k_advanced_parser:"aiida_cp2k.parsers:Cp2kAdvancedParser",cp2k_base_parser:"aiida_cp2k.parsers:Cp2kBaseParser",cp2k_tools_parser:"aiida_cp2k.parsers:Cp2kToolsParser"},"aiida.workflows":{"cp2k.base":{description:["Workchain to run a CP2K calculation with automated error handling and restarts."],spec:{inputs:[{name:"cp2k",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The output dictionary containing results of the calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"final_input_parameters",required:!1,valid_types:"Dict",info:"The input parameters used for the final calculation."},{name:"output_bands",required:!1,valid_types:"BandsData",info:"Computed electronic band structure."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unidentified unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:310,message:"The calculation failed with a known unrecoverable error."},{status:400,message:"The calculation didn't produce any data to restart from."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_cp2k.workchains:Cp2kBaseWorkChain"}}},commits_count:15,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:3},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-cp2k",is_installable:"True"},"aiida-crystal-dft":{code_home:"https://github.com/tilde-lab/aiida-crystal-dft",development_status:"beta",documentation_url:"https://github.com/tilde-lab/aiida-crystal-dft",entry_point_prefix:"crystal_dft",pip_url:"git+https://github.com/tilde-lab/aiida-crystal-dft",name:"aiida-crystal-dft",package_name:"aiida_crystal_dft",hosted_on:"github.com",metadata:{description:`Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the cloud infrastructures
 (currently, MPDS)`,classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Intended Audience :: Science/Research","Operating System :: OS Independent","Programming Language :: Python","Programming Language :: Python :: 3","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Topic :: Scientific/Engineering","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics","Topic :: Scientific/Engineering :: Information Analysis"],author:"Andrey Sobolev, based on aiida-crystal17 plugin by Chris Sewell",author_email:"as@tilde.pro"},aiida_version:">=2.0.2",entry_points:{"aiida.data":{"crystal_dft.basis":"aiida_crystal_dft.data.basis:CrystalBasisData","crystal_dft.basis_family":"aiida_crystal_dft.data.basis_family:CrystalBasisFamilyData"},"aiida.calculations":{"crystal_dft.serial":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"basis",required:!1,valid_types:"CrystalBasisData",info:""},{name:"basis_family",required:!1,valid_types:"CrystalBasisFamilyData, NoneType",info:""},{name:"guess_oxistates",required:!1,valid_types:"Bool, NoneType",info:""},{name:"high_spin_preferred",required:!1,valid_types:"Bool, NoneType",info:""},{name:"is_magnetic",required:!1,valid_types:"Bool, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"spinlock_steps",required:!1,valid_types:"Int, NoneType",info:""},{name:"use_oxistates",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"oxidation_states",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:""},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"output_wavefunction",required:!1,valid_types:"SinglefileData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"SCF calculation not converged"},{status:301,message:"Geometry optimization failed"},{status:302,message:"Unit cell not neutral"},{status:303,message:"Basis set linearly dependent"},{status:304,message:"Neighbour list too large"},{status:305,message:"No G-vectors left"},{status:306,message:"Collapsed geometry"},{status:307,message:"Closed shell run - spin polarization not allowed"},{status:308,message:"Parameters for model hessian not defined"},{status:309,message:"Fermi energy not in interval"},{status:310,message:"Insufficient indices for Madelung sums"},{status:350,message:"Internal memory error"},{status:360,message:"Inadequate elastic calculation: additional optimization needed"},{status:400,message:"Unknown error"},{status:401,message:"The retrieved folder data node could not be accessed"}]},class:"aiida_crystal_dft.calculations.serial:CrystalSerialCalculation"},"crystal_dft.parallel":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"basis",required:!1,valid_types:"CrystalBasisData",info:""},{name:"basis_family",required:!1,valid_types:"CrystalBasisFamilyData, NoneType",info:""},{name:"guess_oxistates",required:!1,valid_types:"Bool, NoneType",info:""},{name:"high_spin_preferred",required:!1,valid_types:"Bool, NoneType",info:""},{name:"is_magnetic",required:!1,valid_types:"Bool, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"spinlock_steps",required:!1,valid_types:"Int, NoneType",info:""},{name:"use_oxistates",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"oxidation_states",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:""},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"output_wavefunction",required:!1,valid_types:"SinglefileData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"SCF calculation not converged"},{status:301,message:"Geometry optimization failed"},{status:302,message:"Unit cell not neutral"},{status:303,message:"Basis set linearly dependent"},{status:304,message:"Neighbour list too large"},{status:305,message:"No G-vectors left"},{status:306,message:"Collapsed geometry"},{status:307,message:"Closed shell run - spin polarization not allowed"},{status:308,message:"Parameters for model hessian not defined"},{status:309,message:"Fermi energy not in interval"},{status:310,message:"Insufficient indices for Madelung sums"},{status:350,message:"Internal memory error"},{status:360,message:"Inadequate elastic calculation: additional optimization needed"},{status:400,message:"Unknown error"},{status:401,message:"The retrieved folder data node could not be accessed"}]},class:"aiida_crystal_dft.calculations.parallel:CrystalParallelCalculation"},"crystal_dft.properties":{description:["AiiDA calculation plugin wrapping the properties executable."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"wavefunction",required:!0,valid_types:"SinglefileData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"structure",required:!1,valid_types:"StructureData, NoneType",info:""}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_bands",required:!1,valid_types:"BandsData",info:""},{name:"output_bands_down",required:!1,valid_types:"BandsData",info:""},{name:"output_dos",required:!1,valid_types:"ArrayData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The retrieved folder data node could not be accessed"},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_crystal_dft.calculations.properties:PropertiesCalculation"}},"aiida.parsers":{crystal_dft:"aiida_crystal_dft.parsers.cry_pycrystal:CrystalParser","crystal_dft.properties":"aiida_crystal_dft.parsers.properties:PropertiesParser"},"aiida.workflows":{"crystal_dft.base":{description:["Run CRYSTAL calculation"],spec:{inputs:[{name:"basis_family",required:!0,valid_types:"CrystalBasisFamilyData",info:""},{name:"code",required:!0,valid_types:"Code",info:""},{name:"options",required:!0,valid_types:"Dict",info:"Calculation options"},{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"restart_params",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[{name:"output_parameters",required:!1,valid_types:"Dict",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:""},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"output_wavefunction",required:!1,valid_types:"SinglefileData",info:""},{name:"oxidation_states",required:!1,valid_types:"Dict",info:""},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"CRYSTAL error"},{status:400,message:"Unknown error"}]},class:"aiida_crystal_dft.workflows.base:BaseCrystalWorkChain"}},"aiida.cmdline.data":{crystal_dft:"aiida_crystal_dft.cli.basis:basis_set"}},commits_count:12,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:3},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"red",text:"Data",count:2},{colorclass:"green",text:"Workflows",count:1},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install git+https://github.com/tilde-lab/aiida-crystal-dft",is_installable:"True"},"aiida-crystal17":{code_home:"https://github.com/aiidaplugins/aiida-crystal17",development_status:"beta",documentation_url:"https://aiida-crystal17.readthedocs.io",entry_point_prefix:"crystal17",pip_url:"aiida-crystal17",plugin_info:"https://raw.githubusercontent.com/aiidaplugins/aiida-crystal17/master/setup.json",name:"aiida-crystal17",package_name:"aiida_crystal17",hosted_on:"github.com",metadata:{release_date:"2020-09-29",description:"AiiDA plugin for running the CRYSTAL17 code",author:"Chris Sewell",author_email:"chrisj_sewell@hotmail.com",license:"MIT",home_page:"https://github.com/chrisjsewell/aiida-crystal17",classifiers:["Framework :: AiiDA","Programming Language :: Python","Programming Language :: Python :: 2.7","Programming Language :: Python :: 3.6","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics"],version:"0.11.0"},aiida_version:">=1.4.0,<2.0.0",entry_points:{"aiida.calculations":{"crystal17.basic":"aiida_crystal17.calculations.cry_basic:CryBasicCalculation","crystal17.doss":"aiida_crystal17.calculations.prop_doss:CryDossCalculation","crystal17.ech3":"aiida_crystal17.calculations.prop_ech3:CryEch3Calculation","crystal17.main":"aiida_crystal17.calculations.cry_main:CryMainCalculation","crystal17.newk":"aiida_crystal17.calculations.prop_newk:CryNewkCalculation","crystal17.ppan":"aiida_crystal17.calculations.prop_ppan:CryPpanCalculation"},"aiida.cmdline.data":{"crystal17.basis":"aiida_crystal17.cmndline.basis_set:basisset","crystal17.parse":"aiida_crystal17.cmndline.cmd_parser:parse","crystal17.symmetry":"aiida_crystal17.cmndline.symmetry:symmetry"},"aiida.data":{"crystal17.basisset":"aiida_crystal17.data.basis_set:BasisSetData","crystal17.gcube":"aiida_crystal17.data.gcube:GaussianCube","crystal17.kinds":"aiida_crystal17.data.kinds:KindData","crystal17.parameters":"aiida_crystal17.data.input_params:CryInputParamsData","crystal17.symmetry":"aiida_crystal17.data.symmetry:SymmetryData"},"aiida.groups":{"crystal17.basisset":"aiida_crystal17.data.basis_set:BasisSetFamily"},"aiida.parsers":{"crystal17.doss":"aiida_crystal17.parsers.cry_doss:CryDossParser","crystal17.ech3":"aiida_crystal17.parsers.cry_ech3:CryEch3Parser","crystal17.main":"aiida_crystal17.parsers.cry_main:CryMainParser","crystal17.newk":"aiida_crystal17.parsers.cry_newk:CryNewkParser","crystal17.ppan":"aiida_crystal17.parsers.cry_ppan:CryPpanParser"},"aiida.workflows":{"crystal17.main.base":"aiida_crystal17.workflows.crystal_main.base:CryMainBaseWorkChain","crystal17.properties":"aiida_crystal17.workflows.crystal_props.base:CryPropertiesWorkChain","crystal17.sym3d":"aiida_crystal17.workflows.symmetrise_3d_struct:Symmetrise3DStructure"},console_scripts:{mock_crystal17:"aiida_crystal17.tests.mock_crystal17:main",mock_properties17:"aiida_crystal17.tests.mock_properties17:main"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-crystal17<pre>Collecting aiida-crystal17
   Downloading aiida_crystal17-0.11.0-py3-none-any.whl.metadata (5.8 kB)
 INFO: pip is looking at multiple versions of aiida-crystal17 to determine which version is compatible with other requirements. This could take a while.
   Downloading aiida-crystal17-0.4.0.tar.gz (120 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 120.8/120.8 kB 4.3 MB/s eta 0:00:00
+     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 120.8/120.8 kB 4.8 MB/s eta 0:00:00
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'done'
 ERROR: Cannot install aiida-crystal17==0.11.0 and aiida-crystal17==0.4.0 because these package versions have conflicting dependencies.
@@ -186,9 +186,9 @@ To fix this you could try to:
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
 </pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:6},{colorclass:"brown",text:"Parsers",count:5},{colorclass:"red",text:"Data",count:5},{colorclass:"green",text:"Workflows",count:3},{colorclass:"purple",text:"Console scripts",count:2},{colorclass:"orange",text:"Other (Data commands, Groups)",count:4}],pip_install_cmd:"pip install aiida-crystal17",is_installable:"False"},"aiida-cusp":{code_home:"https://github.com/aiida-cusp/aiida-cusp",documentation_url:"https://aiida-cusp.readthedocs.io",entry_point_prefix:"cusp",pip_url:"https://pypi.org/project/aiida-cusp",name:"aiida-cusp",package_name:"aiida_cusp",hosted_on:"github.com",metadata:{author:"Andreas Stamminger",author_email:"stammingera@gmail.com",version:"0.1.0b2",description:"Custodian based VASP Plugin for AiiDA",classifiers:["Development Status :: 4 - Beta","License :: OSI Approved :: MIT License","Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Topic :: Scientific/Engineering :: Physics","Topic :: Scientific/Engineering :: Chemistry","Environment :: Plugins","Framework :: AiiDA"]},aiida_version:">=1.3.0,<2.0.0",entry_points:{"aiida.data":{"cusp.kpoints":"aiida_cusp.data.inputs.vasp_kpoint:VaspKpointData","cusp.poscar":"aiida_cusp.data.inputs.vasp_poscar:VaspPoscarData","cusp.incar":"aiida_cusp.data.inputs.vasp_incar:VaspIncarData","cusp.potcar":"aiida_cusp.data.inputs.vasp_potcar:VaspPotcarData","cusp.vasprun":"aiida_cusp.data.outputs.vasp_vasprun:VaspVasprunData","cusp.outcar":"aiida_cusp.data.outputs.vasp_outcar:VaspOutcarData","cusp.contcar":"aiida_cusp.data.outputs.vasp_contcar:VaspContcarData","cusp.chgcar":"aiida_cusp.data.outputs.vasp_chgcar:VaspChgcarData","cusp.wavecar":"aiida_cusp.data.outputs.vasp_wavecar:VaspWavecarData","cusp.generic":"aiida_cusp.data.outputs.vasp_generic:VaspGenericData","cusp.potcarfile":"aiida_cusp.data.inputs.vasp_potcar:VaspPotcarFile"},"aiida.calculations":{"cusp.vasp":"aiida_cusp.calculators.vasp_calculation:VaspCalculation"},"aiida.parsers":{"cusp.default":"aiida_cusp.parsers.vasp_file_parser:VaspFileParser"},"aiida.cmdline.data":{potcar:"aiida_cusp.cli.potcar_cmd:potcar"}},commits_count:0,development_status:"beta",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-cusp<pre>Collecting https://pypi.org/project/aiida-cusp
   Downloading https://pypi.org/project/aiida-cusp (43 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 43.3/43.3 kB 6.0 MB/s eta 0:00:00
-  ERROR: Cannot unpack file /tmp/pip-unpack-9ccmdps8/aiida-cusp (downloaded from /tmp/pip-req-build-c_vkybkq, content-type: text/html; charset=UTF-8); cannot detect archive format
-ERROR: Cannot determine archive format of /tmp/pip-req-build-c_vkybkq
+     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 43.3/43.3 kB 3.8 MB/s eta 0:00:00
+  ERROR: Cannot unpack file /tmp/pip-unpack-d9cjkx0q/aiida-cusp (downloaded from /tmp/pip-req-build-9jllojgc, content-type: text/html; charset=UTF-8); cannot detect archive format
+ERROR: Cannot determine archive format of /tmp/pip-req-build-9jllojgc
 </pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'potcar' does not start with prefix 'cusp.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:11},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install https://pypi.org/project/aiida-cusp",is_installable:"False"},"aiida-dataframe":{entry_point_prefix:"dataframe",plugin_info:"https://raw.github.com/janssenhenning/aiida-dataframe/main/pyproject.toml",code_home:"https://github.com/janssenhenning/aiida-dataframe",version_file:"https://raw.githubusercontent.com/janssenhenning/aiida-dataframe/main/aiida_dataframe/__init__.py",pip_url:"aiida-dataframe",documentation_url:"https://aiida-dataframe.readthedocs.io/en/latest/",name:"aiida-dataframe",package_name:"aiida_dataframe",hosted_on:"github.com",metadata:{release_date:"2023-05-05",description:"AiiDA data plugin for pandas DataFrame objects",author_email:"Henning Janßen <henning.janssen@gmx.net>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"0.1.3"},aiida_version:">=1.0,<3",entry_points:{"aiida.cmdline.data":{dataframe:"aiida_dataframe.cli:data_cli"},"aiida.data":{"dataframe.frame":"aiida_dataframe.data.dataframe:PandasFrameData"}},commits_count:0,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"red",text:"Data",count:1},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install aiida-dataframe",is_installable:"True"},"aiida-ddec":{code_home:"https://github.com/lsmo-epfl/aiida-ddec",entry_point_prefix:"ddec",pip_url:"git+https://github.com/yakutovicha/aiida-ddec",name:"aiida-ddec",package_name:"aiida_ddec",hosted_on:"github.com",metadata:{description:"AiiDA plugin for DDEC code",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11"],author:"Aliaksandr Yakutovich",author_email:"aliaksandr.yakutovich@epfl.ch"},aiida_version:"~=2.3",entry_points:{"aiida.calculations":{ddec:{description:["AiiDA plugin for the ddec code that performs density derived","    electrostatic and chemical atomic population analysis."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters such as net charge, protocol, atomic densities path, ..."},{name:"charge_density_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Use a remote folder (for restarts and similar)"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"structure_ddec",required:!0,valid_types:"CifData",info:"structure with DDEC charges"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The retrieved folder data node could not be accessed."},{status:101,message:"The retrieved folder does not contain an output file."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_ddec.calculations:DdecCalculation"}},"aiida.parsers":{ddec:"aiida_ddec.parsers:DdecParser"},"aiida.workflows":{"ddec.cp2k_ddec":{description:["A workchain that computes DDEC charges after a single-point","    DFT calculation using Cp2kBaseWorkChain"],spec:{inputs:[{name:"cp2k_base",required:!0,valid_types:"Data",info:""},{name:"ddec",required:!0,valid_types:"Data",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"structure_ddec",required:!0,valid_types:"CifData",info:"structure with DDEC charges"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:903,message:"Error while parsing CP2K output"},{status:904,message:"Error while parsing DDEC output"}]},class:"aiida_ddec.workchains:Cp2kDdecWorkChain"}}},commits_count:0,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/yakutovicha/aiida-ddec",is_installable:"True"},"aiida-defects":{code_home:"https://github.com/epfl-theos/aiida-defects",entry_point_prefix:"defects",pip_url:"aiida-defects",plugin_info:"https://raw.githubusercontent.com/epfl-theos/aiida-defects/master/pyproject.toml",name:"aiida-defects",package_name:"aiida_defects",hosted_on:"github.com",metadata:{release_date:"2023-03-29",description:"AiiDA-Defects is a plugin for the AiiDA computational materials science framework, and provides tools and automated workflows for the study of defects in materials.",author:"The AiiDA-Defects developers",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"1.0.1"},aiida_version:">=2.0,<3",entry_points:{"aiida.data":{"defects.array.stability":"aiida_defects.data.data:StabilityData"},"aiida.workflows":{"defects.formation_energy.chemical_potential":"aiida_defects.formation_energy.chemical_potential.chemical_potential:ChemicalPotentialWorkchain","defects.formation_energy.corrections.gaussian_countercharge":"aiida_defects.formation_energy.corrections.gaussian_countercharge.gaussian_countercharge:GaussianCounterChargeWorkchain","defects.formation_energy.corrections.gaussian_countercharge.model_potential":"aiida_defects.formation_energy.corrections.gaussian_countercharge.model_potential.model_potential:ModelPotentialWorkchain","defects.formation_energy.corrections.point_countercharge":"aiida_defects.formation_energy.corrections.point_countercharge.point_countercharge:PointCounterChargeWorkchain","defects.formation_energy.potential_alignment":"aiida_defects.formation_energy.potential_alignment.potential_alignment:PotentialAlignmentWorkchain","defects.formation_energy.qe":"aiida_defects.formation_energy.formation_energy_qe:FormationEnergyWorkchainQE","defects.formation_energy.siesta":"aiida_defects.formation_energy.formation_energy_siesta:FormatonEnergyWorkchainSiesta"}},commits_count:0,development_status:"beta",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E003'>E003</a>: Failed to fetch entry point metadata for package aiida_defects<pre>Traceback (most recent call last):
   File "/tmp/scripts/./bin/analyze_entrypoints.py", line 196, in <module>
 Failed to load entry point 'defects.formation_energy.corrections.point_countercharge':
@@ -230,8 +230,8 @@ ModuleNotFoundError: No module named 'aiida_defects.tools'
     return functools.reduce(getattr, attrs, module)
 AttributeError: module 'aiida_defects.formation_energy.formation_energy_siesta' has no attribute 'FormatonEnergyWorkchainSiesta'. Did you mean: 'FormationEnergyWorkchainSiesta'?
 </pre>`],warnings:[],summaryinfo:[{colorclass:"red",text:"Data",count:1},{colorclass:"green",text:"Workflows",count:7}],pip_install_cmd:"pip install aiida-defects",is_installable:"True"},"aiida-diff":{code_home:"https://github.com/aiidateam/aiida-diff",development_status:"stable",documentation_url:"https://aiida-diff.readthedocs.io/",entry_point_prefix:"diff",pip_url:"git+https://github.com/aiidateam/aiida-diff#egg=aiida-diff-0.1.0a0",name:"aiida-diff",package_name:"aiida_diff",hosted_on:"github.com",metadata:{description:"AiiDA demo plugin that wraps the `diff` executable for computing the difference between two files.",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Development Status :: 3 - Alpha","Framework :: AiiDA"],author:"The AiiDA Team"},aiida_version:">=2.5,<3",entry_points:{"aiida.data":{diff:"aiida_diff.data:DiffParameters"},"aiida.calculations":{diff:"aiida_diff.calculations:DiffCalculation"},"aiida.parsers":{diff:"aiida_diff.parsers:DiffParser"},"aiida.cmdline.data":{diff:"aiida_diff.cli:data_cli"}},commits_count:2,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-diff<pre>Collecting aiida-diff-0.1.0a0
-  Cloning https://github.com/aiidateam/aiida-diff to /tmp/pip-install-p8slv6uc/aiida-diff-0-1-0a0_5bf1e64f43f34739a03550d5d252e7e1
-  Running command git clone --filter=blob:none --quiet https://github.com/aiidateam/aiida-diff /tmp/pip-install-p8slv6uc/aiida-diff-0-1-0a0_5bf1e64f43f34739a03550d5d252e7e1
+  Cloning https://github.com/aiidateam/aiida-diff to /tmp/pip-install-97lutljm/aiida-diff-0-1-0a0_63290cf39fdb4b609c1b6f3f8ea3e24b
+  Running command git clone --filter=blob:none --quiet https://github.com/aiidateam/aiida-diff /tmp/pip-install-97lutljm/aiida-diff-0-1-0a0_63290cf39fdb4b609c1b6f3f8ea3e24b
   Resolved https://github.com/aiidateam/aiida-diff to commit f9b151e11634b16e6a42d5445da23735415872e0
   Installing build dependencies: started
   Installing build dependencies: finished with status 'done'
@@ -247,9 +247,9 @@ ERROR: No matching distribution found for aiida-diff-0-1-0a0 (unavailable)
 npool  : The number of 'pools', each taking care of a group of k-points.
 nband  : The number of 'band groups', each taking care of a group of Kohn-Sham orbitals.
 ntg    : The number of 'task groups' across which the FFT planes are distributed.
-ndiag  : The number of 'linear algebra groups' used when parallelizing the subspace diagonalization / iterative orthonormalization. By default, no parameter is passed to Quantum ESPRESSO, meaning it will use its default.`},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"An optional working directory of a previously completed calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional parameters to affect the way the calculation job and the parsing are performed."},{name:"vdw_table",required:!1,valid_types:"SinglefileData, NoneType",info:"Optional van der Waals table contained in a `SinglefileData`."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The `output_structure` output node of the successful calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:303,message:"The retrieved folder did not contain the required XML file."},{status:304,message:"The retrieved folder contained multiple XML files."},{status:305,message:"Both the stdout and XML output files could not be read or parsed."},{status:310,message:"The stdout output file could not be read."},{status:311,message:"The stdout output file could not be parsed."},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:320,message:"The XML output file could not be read."},{status:321,message:"The XML output file could not be parsed."},{status:322,message:"The XML output file has an unsupported format."},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception: {exception}"},{status:360,message:"The code failed in finding a valid reciprocal lattice vector."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:410,message:"The electronic minimization cycle did not reach self-consistency."},{status:461,message:"The code failed with negative dexx in the exchange calculation."},{status:462,message:"The code failed during the cholesky factorization."},{status:463,message:"Too many bands failed to converge during the diagonalization."},{status:464,message:"The S matrix was found to be not positive definite."},{status:465,message:"The `zhegvd` failed in the PPCG diagonalization."},{status:466,message:"The `[Q, R] = qr(X, 0)` failed in the PPCG diagonalization."},{status:467,message:"The eigenvector failed to converge."},{status:468,message:"The factorization in the Broyden routine failed."},{status:481,message:'The k-point parallelization "npools" is too high, some nodes have no k-points.'},{status:500,message:"The ionic minimization cycle did not converge for the given thresholds."},{status:501,message:"Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF."},{status:502,message:"The ionic minimization cycle did not converge after the maximum number of steps."},{status:503,message:"The ionic minimization cycle did not finish because the calculation was interrupted but a partial trajectory and output structure was successfully parsed which can be used for a restart."},{status:510,message:"The electronic minimization cycle failed during an ionic minimization cycle."},{status:511,message:"The ionic minimization cycle converged, but electronic convergence was not reached in the final SCF."},{status:520,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm."},{status:521,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm and electronic convergence failed in the final SCF."},{status:531,message:"The electronic minimization cycle did not reach self-consistency."},{status:541,message:"The variable cell optimization broke the symmetry of the k-points."},{status:542,message:"The cell relaxation caused a significant volume contraction and there is not enough space allocated for radial FFT."},{status:710,message:"The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0."}]},class:"aiida_environ.calculations.pw:EnvPwCalculation"},"environ.finite":{description:["Returns finite differences for a PK list and test settings.","","    Inputs:","        pk_list:        aiida.orm.List","        test_settings:  aiida.orm.Dict","        environ:        aiida.orm.Bool","","    Outputs:","        data:           aiida.orm.Dict"],spec:{inputs:[{name:"pk_list",required:!0,valid_types:"List",info:""},{name:"test_settings",required:!0,valid_types:"Dict",info:""},{name:"environ",required:!1,valid_types:"Bool",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_environ.calculations.finite:calculate_finite_differences"}},"aiida.data":{"environ.charges":"aiida_environ.data.charge:EnvironChargeData"},"aiida.parsers":{"environ.pw":"aiida_environ.parsers.pw:EnvPwParser"},"aiida.workflows":{"environ.pw.base":"aiida_environ.workflows.pw.base:EnvPwBaseWorkChain","environ.pw.relax":"aiida_environ.workflows.pw.relax:EnvPwRelaxWorkChain","environ.pw.solvation":"aiida_environ.workflows.pw.solvation:PwSolvationWorkChain","environ.pw.force_test":"aiida_environ.workflows.pw.force_test:EnvPwForceTestWorkChain"}},commits_count:0,development_status:"stable",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1},{colorclass:"green",text:"Workflows",count:4}],pip_install_cmd:"pip install git+https://github.com/environ-developers/aiida-environ",is_installable:"True"},"aiida-eon":{code_home:"https://github.com/HaoZeke/aiida-eon",entry_point_prefix:"eon",name:"aiida-eon",package_name:"aiida_eon",hosted_on:"github.com",metadata:{},aiida_version:null,entry_points:{},commits_count:0,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Cannot fetch all data from PyPI and missing plugin_info key!","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[],pip_install_cmd:"See source code repository."},"aiida-eonclient":{code_home:"https://github.com/HaoZeke/aiida-eonclient",entry_point_prefix:"eonclient",name:"aiida-eonclient",package_name:"aiida_eonclient",hosted_on:"github.com",metadata:{},aiida_version:null,entry_points:{},commits_count:0,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Cannot fetch all data from PyPI and missing plugin_info key!","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[],pip_install_cmd:"See source code repository."},"aiida-fans":{entry_point_prefix:"fans",code_home:"https://github.com/ethan-shanahan/aiida-fans",documentation_url:"https://aiida-fans.readthedocs.io/en/latest/",name:"aiida-fans",package_name:"aiida_fans",hosted_on:"github.com",metadata:{description:"AiiDA plugin for FANS, an FFT-based homogenization solver.",classifiers:["Natural Language :: English","Programming Language :: Python","Operating System :: POSIX :: Linux","Intended Audience :: Science/Research","License :: OSI Approved :: GNU General Public License v3 (GPLv3)","Development Status :: 1 - Planning","Framework :: AiiDA"],author:"Ethan Shanahan",author_email:"ethan.shanahan@gmail.com"},aiida_version:null,entry_points:{"aiida.data":{fans:"aiida_fans.data:FansParameters"},"aiida.calculations":{fans:"aiida_fans.calculations:FansCalculation"},"aiida.parsers":{fans:"aiida_fans.parsers:FansParser"},"aiida.cmdline.data":{fans:"aiida_fans.cli:data_cli"}},commits_count:17,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"See source code repository."},"aiida-fenics":{code_home:"https://github.com/broeder-j/aiida-fenics/tree/master",entry_point_prefix:"fenics",pip_url:"git+https://github.com/broeder-j/aiida-fenics",name:"aiida-fenics",package_name:"aiida_fenics",hosted_on:"github.com",metadata:{author:"Sebastiaan P. Huber",author_email:"mail@sphuber.net",version:"0.1.0",description:"AiiDA plugin for the FEniCS computing platform for solving partial differential equations.",classifiers:["Development Status :: 2 - Pre-Alpha","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: POSIX :: Linux","Operating System :: MacOS :: MacOS X","Programming Language :: Python","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"]},aiida_version:"~=1.6",entry_points:{"aiida.workflows":{"fenics.geometry_poisson":"aiida_fenics.workflows.geometry_poisson:GeometryPoisson"}},commits_count:0,development_status:"pre-alpha",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-fenics<pre>Collecting git+https://github.com/broeder-j/aiida-fenics
-  Cloning https://github.com/broeder-j/aiida-fenics to /tmp/pip-req-build-q8bn2563
-  Running command git clone --filter=blob:none --quiet https://github.com/broeder-j/aiida-fenics /tmp/pip-req-build-q8bn2563
+ndiag  : The number of 'linear algebra groups' used when parallelizing the subspace diagonalization / iterative orthonormalization. By default, no parameter is passed to Quantum ESPRESSO, meaning it will use its default.`},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"An optional working directory of a previously completed calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional parameters to affect the way the calculation job and the parsing are performed."},{name:"vdw_table",required:!1,valid_types:"SinglefileData, NoneType",info:"Optional van der Waals table contained in a `SinglefileData`."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The `output_structure` output node of the successful calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:303,message:"The retrieved folder did not contain the required XML file."},{status:304,message:"The retrieved folder contained multiple XML files."},{status:305,message:"Both the stdout and XML output files could not be read or parsed."},{status:310,message:"The stdout output file could not be read."},{status:311,message:"The stdout output file could not be parsed."},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:320,message:"The XML output file could not be read."},{status:321,message:"The XML output file could not be parsed."},{status:322,message:"The XML output file has an unsupported format."},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception: {exception}"},{status:360,message:"The code failed in finding a valid reciprocal lattice vector."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:410,message:"The electronic minimization cycle did not reach self-consistency."},{status:461,message:"The code failed with negative dexx in the exchange calculation."},{status:462,message:"The code failed during the cholesky factorization."},{status:463,message:"Too many bands failed to converge during the diagonalization."},{status:464,message:"The S matrix was found to be not positive definite."},{status:465,message:"The `zhegvd` failed in the PPCG diagonalization."},{status:466,message:"The `[Q, R] = qr(X, 0)` failed in the PPCG diagonalization."},{status:467,message:"The eigenvector failed to converge."},{status:468,message:"The factorization in the Broyden routine failed."},{status:481,message:'The k-point parallelization "npools" is too high, some nodes have no k-points.'},{status:500,message:"The ionic minimization cycle did not converge for the given thresholds."},{status:501,message:"Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF."},{status:502,message:"The ionic minimization cycle did not converge after the maximum number of steps."},{status:503,message:"The ionic minimization cycle did not finish because the calculation was interrupted but a partial trajectory and output structure was successfully parsed which can be used for a restart."},{status:510,message:"The electronic minimization cycle failed during an ionic minimization cycle."},{status:511,message:"The ionic minimization cycle converged, but electronic convergence was not reached in the final SCF."},{status:520,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm."},{status:521,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm and electronic convergence failed in the final SCF."},{status:531,message:"The electronic minimization cycle did not reach self-consistency."},{status:541,message:"The variable cell optimization broke the symmetry of the k-points."},{status:542,message:"The cell relaxation caused a significant volume contraction and there is not enough space allocated for radial FFT."},{status:710,message:"The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0."}]},class:"aiida_environ.calculations.pw:EnvPwCalculation"},"environ.finite":{description:["Returns finite differences for a PK list and test settings.","","    Inputs:","        pk_list:        aiida.orm.List","        test_settings:  aiida.orm.Dict","        environ:        aiida.orm.Bool","","    Outputs:","        data:           aiida.orm.Dict"],spec:{inputs:[{name:"pk_list",required:!0,valid_types:"List",info:""},{name:"test_settings",required:!0,valid_types:"Dict",info:""},{name:"environ",required:!1,valid_types:"Bool",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_environ.calculations.finite:calculate_finite_differences"}},"aiida.data":{"environ.charges":"aiida_environ.data.charge:EnvironChargeData"},"aiida.parsers":{"environ.pw":"aiida_environ.parsers.pw:EnvPwParser"},"aiida.workflows":{"environ.pw.base":"aiida_environ.workflows.pw.base:EnvPwBaseWorkChain","environ.pw.relax":"aiida_environ.workflows.pw.relax:EnvPwRelaxWorkChain","environ.pw.solvation":"aiida_environ.workflows.pw.solvation:PwSolvationWorkChain","environ.pw.force_test":"aiida_environ.workflows.pw.force_test:EnvPwForceTestWorkChain"}},commits_count:0,development_status:"stable",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1},{colorclass:"green",text:"Workflows",count:4}],pip_install_cmd:"pip install git+https://github.com/environ-developers/aiida-environ",is_installable:"True"},"aiida-eon":{code_home:"https://github.com/HaoZeke/aiida-eon",entry_point_prefix:"eon",name:"aiida-eon",package_name:"aiida_eon",hosted_on:"github.com",metadata:{},aiida_version:null,entry_points:{},commits_count:0,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Cannot fetch all data from PyPI and missing plugin_info key!","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[],pip_install_cmd:"See source code repository."},"aiida-eonclient":{code_home:"https://github.com/HaoZeke/aiida-eonclient",entry_point_prefix:"eonclient",name:"aiida-eonclient",package_name:"aiida_eonclient",hosted_on:"github.com",metadata:{},aiida_version:null,entry_points:{},commits_count:0,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Cannot fetch all data from PyPI and missing plugin_info key!","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[],pip_install_cmd:"See source code repository."},"aiida-fans":{entry_point_prefix:"fans",code_home:"https://github.com/ethan-shanahan/aiida-fans",documentation_url:"https://aiida-fans.readthedocs.io/en/latest/",name:"aiida-fans",package_name:"aiida_fans",hosted_on:"github.com",metadata:{description:"AiiDA plugin for FANS, an FFT-based homogenization solver.",classifiers:["Natural Language :: English","Programming Language :: Python","Operating System :: POSIX :: Linux","Intended Audience :: Science/Research","License :: OSI Approved :: GNU General Public License v3 (GPLv3)","Development Status :: 1 - Planning","Framework :: AiiDA"],author:"Ethan Shanahan",author_email:"ethan.shanahan@gmail.com"},aiida_version:">=2.3",entry_points:{"aiida.data":{fans:"aiida_fans.data:FansParameters"},"aiida.calculations":{fans:"aiida_fans.calculations:FansCalculation"},"aiida.parsers":{fans:"aiida_fans.parsers:FansParser"},"aiida.cmdline.data":{fans:"aiida_fans.cli:data_cli"}},commits_count:22,development_status:"planning",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"See source code repository."},"aiida-fenics":{code_home:"https://github.com/broeder-j/aiida-fenics/tree/master",entry_point_prefix:"fenics",pip_url:"git+https://github.com/broeder-j/aiida-fenics",name:"aiida-fenics",package_name:"aiida_fenics",hosted_on:"github.com",metadata:{author:"Sebastiaan P. Huber",author_email:"mail@sphuber.net",version:"0.1.0",description:"AiiDA plugin for the FEniCS computing platform for solving partial differential equations.",classifiers:["Development Status :: 2 - Pre-Alpha","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: POSIX :: Linux","Operating System :: MacOS :: MacOS X","Programming Language :: Python","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"]},aiida_version:"~=1.6",entry_points:{"aiida.workflows":{"fenics.geometry_poisson":"aiida_fenics.workflows.geometry_poisson:GeometryPoisson"}},commits_count:0,development_status:"pre-alpha",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-fenics<pre>Collecting git+https://github.com/broeder-j/aiida-fenics
+  Cloning https://github.com/broeder-j/aiida-fenics to /tmp/pip-req-build-2vuubum4
+  Running command git clone --filter=blob:none --quiet https://github.com/broeder-j/aiida-fenics /tmp/pip-req-build-2vuubum4
   Resolved https://github.com/broeder-j/aiida-fenics to commit eae053f7c82889a15fe19c3909d303f923fcf79e
   Installing build dependencies: started
   Installing build dependencies: finished with status 'done'
@@ -305,7 +305,7 @@ Collecting hupper<2.0,>=1.5 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-grap
 Requirement already satisfied: pygments<3.0,>=2.3 in /opt/conda/lib/python3.10/site-packages (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql) (2.18.0)
 Collecting starlette==0.12.10 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)
   Downloading starlette-0.12.10.tar.gz (46 kB)
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 Collecting uvicorn==0.10.0 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)
@@ -316,17 +316,17 @@ Collecting h11==0.8.* (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7-
   Downloading h11-0.8.1-py2.py3-none-any.whl.metadata (8.0 kB)
 Collecting websockets==8.* (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)
   Downloading websockets-8.1.tar.gz (58 kB)
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 Collecting httptools==0.0.13 (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)
   Downloading httptools-0.0.13.tar.gz (104 kB)
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 Collecting uvloop==0.14.0rc2 (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)
   Downloading uvloop-0.14.0rc2.tar.gz (2.0 MB)
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 Requirement already satisfied: alembic~=1.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.13.1)
@@ -403,7 +403,7 @@ To fix this you could try to:
 2. remove package versions to allow pip attempt to solve the dependency conflict
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
-</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W020'>W020</a>: Unable to read wheel file from PyPI release: <pre>No entry_points.txt found in wheel</pre>","<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'"],summaryinfo:[],pip_install_cmd:"pip install aiida-graphql",is_installable:"False"},"aiida-gromacs":{code_home:"https://github.com/PSDI-UK/aiida-gromacs",documentation_url:"https://aiida-gromacs.readthedocs.io/",entry_point_prefix:"gromacs",pip_url:"aiida-gromacs",plugin_info:"https://raw.githubusercontent.com/PSDI-UK/aiida-gromacs/master/pyproject.toml",name:"aiida-gromacs",package_name:"aiida_gromacs",hosted_on:"github.com",metadata:{release_date:"2024-05-23",description:"A plugin for using GROMACS with AiiDA for molecular dymanics simulations.",author_email:"James Gebbie-Rayet <james.gebbie@stfc.ac.uk>, Jas Kalayan <jas.kalayan@stfc.ac.uk>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"2.0.8"},aiida_version:">=2.4.0,<3",entry_points:{"aiida.calculations":{"gromacs.editconf":{description:["AiiDA calculation plugin wrapping the 'gmx editconf' executable.","","    AiiDA plugin wrapper for adding a simulation box to structure file."],spec:{inputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Input structure file."},{name:"parameters",required:!0,valid_types:"EditconfParameters",info:"Command line parameters for gmx editconf."},{name:"bf_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Generic data file."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output file containing simulation box."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"mead_file",required:!1,valid_types:"SinglefileData",info:"Coordination file for MEAD"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.editconf:EditconfCalculation"},"gromacs.genericMD":{description:["AiiDA calculation plugin wrapping an executable with user defined","    input and output files."],spec:{inputs:[{name:"code",required:!0,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"input_files",required:!1,valid_types:"SinglefileData",info:"Dictionary of input files."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"output_files",required:!1,valid_types:"List, NoneType",info:"List of output file names."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."},{status:301,message:"Specified output file not produced by command."}]},class:"aiida_gromacs.calculations.genericMD:GenericCalculation"},"gromacs.genion":{description:["AiiDA calculation plugin wrapping the 'gmx genion' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"GenionParameters",info:"Command line parameters for gmx genion"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Input topology file."},{name:"tprfile",required:!0,valid_types:"SinglefileData",info:"Input tpr file."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"instructions_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Instructions for generating index file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output gro file with ions added."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Output topology with ions added."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.genion:GenionCalculation"},"gromacs.grompp":{description:["AiiDA calculation plugin wrapping the 'gmx grompp' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Input structure"},{name:"mdpfile",required:!0,valid_types:"SinglefileData",info:"grompp run file."},{name:"parameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Input topology"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"e_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Energy file"},{name:"itp_dirs",required:!1,valid_types:"FolderData",info:"Forcefield descriptions"},{name:"itp_files",required:!1,valid_types:"SinglefileData",info:"Restraint files"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file"},{name:"qmi_file",required:!1,valid_types:"SinglefileData, NoneType",info:"QM input file"},{name:"r_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Structure file"},{name:"rb_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Structure file"},{name:"ref_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Full precision trajectory file"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"t_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Full precision trajectory file"}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"tprfile",required:!0,valid_types:"SinglefileData",info:"Output gro file ready for adding ions."},{name:"imd_file",required:!1,valid_types:"SinglefileData",info:"Coordinate file in Gromos-87 format"},{name:"po_file",required:!1,valid_types:"SinglefileData",info:"grompp input file with MD parameters"},{name:"pp_file",required:!1,valid_types:"SinglefileData",info:"Topology file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.grompp:GromppCalculation"},"gromacs.make_ndx":{description:["AiiDA calculation plugin wrapping the 'gmx make_ndx' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Make_ndxParameters",info:"Command line parameters for gmx make_ndx"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"grofile",required:!1,valid_types:"SinglefileData, NoneType",info:"Structure file: gro g96 pdb brk ent esp tpr"},{name:"instructions_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Instructions for generating index file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"n_file_out",required:!0,valid_types:"SinglefileData",info:"Index file"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.make_ndx:Make_ndxCalculation"},"gromacs.mdrun":{description:["AiiDA calculation plugin wrapping the 'gmx mdrun' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun"},{name:"tprfile",required:!0,valid_types:"SinglefileData",info:"Input structure."},{name:"awh_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"cpi_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Checkpoint file"},{name:"ei_file",required:!1,valid_types:"SinglefileData, NoneType",info:"ED sampling input"},{name:"membed_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Generic data file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mn_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"mp_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Topology file"},{name:"multidir_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Run directory"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"rerun_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Trajectory: xtc trr cpt gro g96 pdb tng"},{name:"table_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"},{name:"tableb_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"},{name:"tablep_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"}],outputs:[{name:"enfile",required:!0,valid_types:"SinglefileData",info:"Output energy file."},{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output structure file."},{name:"logfile",required:!0,valid_types:"SinglefileData",info:"Output log file."},{name:"logfile_metadata",required:!0,valid_types:"Dict",info:"metadata exracted from gromacs logfile"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"trrfile",required:!0,valid_types:"SinglefileData",info:"Output trajectory."},{name:"cpo_file",required:!1,valid_types:"SinglefileData",info:"Checkpoint file."},{name:"dhdl_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"eo_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"field_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"if_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"mtx_file",required:!1,valid_types:"SinglefileData",info:"Hessian Matrix"},{name:"pf_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"px_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"ra_file",required:!1,valid_types:"SinglefileData",info:"Log file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"ro_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"rs_file",required:!1,valid_types:"SinglefileData",info:"Log file"},{name:"rt_file",required:!1,valid_types:"SinglefileData",info:"Log file"},{name:"swap_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"tpi_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"tpid_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"x_file",required:!1,valid_types:"SinglefileData",info:"Compressed trajectory (tng format or portable xdr format)"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.mdrun:MdrunCalculation"},"gromacs.pdb2gmx":{description:["AiiDA calculation plugin wrapping the 'gmx pdb2gmx' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Pdb2gmxParameters",info:"Command line parameters for gmx pdb2gmx"},{name:"pdbfile",required:!0,valid_types:"SinglefileData",info:"Input structure."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output forcefield compliant file."},{name:"itpfile",required:!0,valid_types:"SinglefileData",info:"Output forcefield compliant file."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Output forcefield compliant file."},{name:"n_file",required:!1,valid_types:"SinglefileData",info:"Output index file"},{name:"q_file",required:!1,valid_types:"SinglefileData",info:"Output Structure file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.pdb2gmx:Pdb2gmxCalculation"},"gromacs.solvate":{description:["AiiDA calculation plugin wrapping the 'gmx solvate' executable.","","    AiiDA plugin wrapper for solvating a molecular system."],spec:{inputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Input structure"},{name:"parameters",required:!0,valid_types:"SolvateParameters",info:"Command line parameters for gmx solvate."},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Input topology"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output solvated gro file."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Output topology file."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.solvate:SolvateCalculation"}},"aiida.cmdline.data":{provenance:"aiida_gromacs.commands.provenance:provenance"},"aiida.data":{"gromacs.editconf":"aiida_gromacs.data.editconf:EditconfParameters","gromacs.genion":"aiida_gromacs.data.genion:GenionParameters","gromacs.grompp":"aiida_gromacs.data.grompp:GromppParameters","gromacs.make_ndx":"aiida_gromacs.data.make_ndx:Make_ndxParameters","gromacs.mdrun":"aiida_gromacs.data.mdrun:MdrunParameters","gromacs.pdb2gmx":"aiida_gromacs.data.pdb2gmx:Pdb2gmxParameters","gromacs.solvate":"aiida_gromacs.data.solvate:SolvateParameters"},"aiida.parsers":{"gromacs.editconf":"aiida_gromacs.parsers.editconf:EditconfParser","gromacs.genericMD":"aiida_gromacs.parsers.genericMD:GenericParser","gromacs.genion":"aiida_gromacs.parsers.genion:GenionParser","gromacs.grompp":"aiida_gromacs.parsers.grompp:GromppParser","gromacs.make_ndx":"aiida_gromacs.parsers.make_ndx:Make_ndxParser","gromacs.mdrun":"aiida_gromacs.parsers.mdrun:MdrunParser","gromacs.pdb2gmx":"aiida_gromacs.parsers.pdb2gmx:Pdb2gmxParser","gromacs.solvate":"aiida_gromacs.parsers.solvate:SolvateParser"},"aiida.workflows":{"gromacs.setup":{description:["WorkChain for setting up a gromacs simulation automatically."],spec:{inputs:[{name:"editconfparameters",required:!0,valid_types:"EditconfParameters",info:"Command line parameters for gmx editconf"},{name:"genionparameters",required:!0,valid_types:"GenionParameters",info:"Command line parameters for gmx genion"},{name:"gromppionsparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp"},{name:"gromppminparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp minimisation run"},{name:"gromppnptparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp npt equilibration run"},{name:"gromppnvtparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp nvt equilibration run"},{name:"gromppprodparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp production run"},{name:"ionsmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for adding ions."},{name:"local_code",required:!0,valid_types:"Code",info:""},{name:"mdrunparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun production run"},{name:"minimiseparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun minimisation run"},{name:"minmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for minimisation."},{name:"nptmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for NPT equilibration."},{name:"nptparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun npt equilibration run"},{name:"nvtmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for NVT equilibration."},{name:"nvtparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun nvt equilibration run"},{name:"pdb2gmxparameters",required:!0,valid_types:"Pdb2gmxParameters",info:"Command line parameters for gmx pdb2gmx"},{name:"pdbfile",required:!0,valid_types:"SinglefileData",info:"Input structure."},{name:"prodmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for production run."},{name:"solvateparameters",required:!0,valid_types:"SolvateParameters",info:"Command line parameters for gmx solvate"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"remote_code",required:!1,valid_types:"Code, NoneType",info:""}],outputs:[{name:"result",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_gromacs.workflows.simsetup:SetupWorkChain"}},console_scripts:{createarchive:"aiida_gromacs.cli.createarchive:cli",genericMD:"aiida_gromacs.cli.genericMD:cli",gmx_editconf:"aiida_gromacs.cli.editconf:cli",gmx_genion:"aiida_gromacs.cli.genion:cli",gmx_grompp:"aiida_gromacs.cli.grompp:cli",gmx_make_ndx:"aiida_gromacs.cli.make_ndx:cli",gmx_mdrun:"aiida_gromacs.cli.mdrun:cli",gmx_pdb2gmx:"aiida_gromacs.cli.pdb2gmx:cli",gmx_solvate:"aiida_gromacs.cli.solvate:cli"}},commits_count:199,development_status:"stable",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'provenance' does not start with prefix 'gromacs.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:8},{colorclass:"brown",text:"Parsers",count:8},{colorclass:"red",text:"Data",count:7},{colorclass:"green",text:"Workflows",count:1},{colorclass:"purple",text:"Console scripts",count:9},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install aiida-gromacs",is_installable:"True"},"aiida-grouppathx":{code_home:"https://github.com/zhubonan/aiida-grouppathx",development_status:"beta",entry_point_prefix:"grouppathx",pip_url:"aiida-grouppathx",plugin_info:"https://raw.githubusercontent.com/zhubonan/aiida-grouppathx/master/pyproject.toml",name:"aiida-grouppathx",package_name:"aiida_grouppathx",hosted_on:"github.com",metadata:{release_date:"2024-11-10",description:"AiiDA plugin provides the GroupPathX class",author_email:"Bonan Zhu <zhubonan@outlook.com>",classifiers:["Development Status :: 3 - Alpha","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"0.2.3"},aiida_version:">=1.6.4,<3",entry_points:{"aiida.cmdline.data":{gpx:"aiida_grouppathx.cli:grouppathx_cli"}},commits_count:13,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (alpha) does not match development_status in metadata (beta)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'gpx' does not start with prefix 'grouppathx.'"],summaryinfo:[{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install aiida-grouppathx",is_installable:"True"},"aiida-gudhi":{code_home:"https://github.com/ltalirz/aiida-gudhi",development_status:"beta",entry_point_prefix:"gudhi",pip_url:"aiida-gudhi",plugin_info:"https://raw.github.com/ltalirz/aiida-gudhi/master/setup.json",name:"aiida-gudhi",package_name:"aiida_gudhi",hosted_on:"github.com",metadata:{release_date:"2018-06-21",description:"AiiDA plugin for the [GUDHI](http://gudhi.gforge.inria.fr/) library for topological data analysis.",author:"Leopold Talirz",author_email:"leopold.talirz@gmail.com",license:"MIT",home_page:"https://github.com/ltalirz/aiida-gudhi",classifiers:["Programming Language :: Python"],version:"0.1.0a3"},aiida_version:"*",entry_points:{"aiida.calculations":{"gudhi.rdm":"aiida_gudhi.calculations.rips:RipsDistanceMatrixCalculation"},"aiida.data":{"gudhi.rdm":"aiida_gudhi.data.rips:RipsDistanceMatrixParameters"},"aiida.parsers":{"gudhi.rdm":"aiida_gudhi.parsers.rips:RipsParser"}},commits_count:0,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1}],pip_install_cmd:"pip install --pre aiida-gudhi",is_installable:"True"},"aiida-gulp":{code_home:"https://github.com/aiidaplugins/aiida-gulp",development_status:"beta",documentation_url:"https://aiida-gulp.readthedocs.io",entry_point_prefix:"gulp",pip_url:"aiida-gulp",plugin_info:"https://raw.githubusercontent.com/aiidaplugins/aiida-gulp/master/setup.json",name:"aiida-gulp",package_name:"aiida_gulp",hosted_on:"github.com",metadata:{release_date:"2019-10-30",description:"AiiDA plugin for running the GULP MD code",author:"Chris Sewell",author_email:"chrisj_sewell@hotmail.com",license:"MIT",home_page:"https://github.com/chrisjsewell/aiida-gulp",classifiers:["Framework :: AiiDA","Programming Language :: Python","Programming Language :: Python :: 2.7","Programming Language :: Python :: 3.6","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics"],version:"0.10.0b5"},aiida_version:"1.0.0b5",entry_points:{"aiida.calculations":{"gulp.fitting":"aiida_gulp.calculations.gulp_fitting:GulpFittingCalculation","gulp.optimize":"aiida_gulp.calculations.gulp_optimize:GulpOptCalculation","gulp.single":"aiida_gulp.calculations.gulp_single:GulpSingleCalculation"},"aiida.cmdline.data":{"gulp.potentials":"aiida_gulp.cmndline.potentials:potentials"},"aiida.data":{"gulp.potential":"aiida_gulp.data.potential:EmpiricalPotential","gulp.symmetry":"aiida_gulp.data.symmetry:SymmetryData"},"aiida.parsers":{"gulp.fitting":"aiida_gulp.parsers.parse_fitting:GulpFittingParser","gulp.optimize":"aiida_gulp.parsers.parse_opt:GulpOptParser","gulp.single":"aiida_gulp.parsers.parse_single:GulpSingleParser"},"aiida.workflows":{},console_scripts:{gulp_mock:"aiida_gulp.tests.mock_gulp:main"},"gulp.potentials":{lj:"aiida_gulp.potentials.lj:PotentialWriterLJ",reaxff:"aiida_gulp.potentials.reaxff:PotentialWriterReaxff"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-gulp<pre>Collecting aiida-gulp
+</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W020'>W020</a>: Unable to read wheel file from PyPI release: <pre>No entry_points.txt found in wheel</pre>","<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'"],summaryinfo:[],pip_install_cmd:"pip install aiida-graphql",is_installable:"False"},"aiida-gromacs":{code_home:"https://github.com/PSDI-UK/aiida-gromacs",documentation_url:"https://aiida-gromacs.readthedocs.io/",entry_point_prefix:"gromacs",pip_url:"aiida-gromacs",plugin_info:"https://raw.githubusercontent.com/PSDI-UK/aiida-gromacs/master/pyproject.toml",name:"aiida-gromacs",package_name:"aiida_gromacs",hosted_on:"github.com",metadata:{release_date:"2024-05-23",description:"A plugin for using GROMACS with AiiDA for molecular dymanics simulations.",author_email:"James Gebbie-Rayet <james.gebbie@stfc.ac.uk>, Jas Kalayan <jas.kalayan@stfc.ac.uk>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"2.0.8"},aiida_version:">=2.4.0,<3",entry_points:{"aiida.calculations":{"gromacs.editconf":{description:["AiiDA calculation plugin wrapping the 'gmx editconf' executable.","","    AiiDA plugin wrapper for adding a simulation box to structure file."],spec:{inputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Input structure file."},{name:"parameters",required:!0,valid_types:"EditconfParameters",info:"Command line parameters for gmx editconf."},{name:"bf_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Generic data file."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output file containing simulation box."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"mead_file",required:!1,valid_types:"SinglefileData",info:"Coordination file for MEAD"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.editconf:EditconfCalculation"},"gromacs.genericMD":{description:["AiiDA calculation plugin wrapping an executable with user defined","    input and output files."],spec:{inputs:[{name:"code",required:!0,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"input_files",required:!1,valid_types:"SinglefileData",info:"Dictionary of input files."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"output_files",required:!1,valid_types:"List, NoneType",info:"List of output file names."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."},{status:301,message:"Specified output file not produced by command."}]},class:"aiida_gromacs.calculations.genericMD:GenericCalculation"},"gromacs.genion":{description:["AiiDA calculation plugin wrapping the 'gmx genion' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"GenionParameters",info:"Command line parameters for gmx genion"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Input topology file."},{name:"tprfile",required:!0,valid_types:"SinglefileData",info:"Input tpr file."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"instructions_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Instructions for generating index file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output gro file with ions added."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Output topology with ions added."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.genion:GenionCalculation"},"gromacs.grompp":{description:["AiiDA calculation plugin wrapping the 'gmx grompp' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Input structure"},{name:"mdpfile",required:!0,valid_types:"SinglefileData",info:"grompp run file."},{name:"parameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Input topology"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"e_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Energy file"},{name:"itp_dirs",required:!1,valid_types:"FolderData",info:"Forcefield descriptions"},{name:"itp_files",required:!1,valid_types:"SinglefileData",info:"Restraint files"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file"},{name:"qmi_file",required:!1,valid_types:"SinglefileData, NoneType",info:"QM input file"},{name:"r_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Structure file"},{name:"rb_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Structure file"},{name:"ref_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Full precision trajectory file"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"t_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Full precision trajectory file"}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"tprfile",required:!0,valid_types:"SinglefileData",info:"Output gro file ready for adding ions."},{name:"imd_file",required:!1,valid_types:"SinglefileData",info:"Coordinate file in Gromos-87 format"},{name:"po_file",required:!1,valid_types:"SinglefileData",info:"grompp input file with MD parameters"},{name:"pp_file",required:!1,valid_types:"SinglefileData",info:"Topology file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.grompp:GromppCalculation"},"gromacs.make_ndx":{description:["AiiDA calculation plugin wrapping the 'gmx make_ndx' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Make_ndxParameters",info:"Command line parameters for gmx make_ndx"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"grofile",required:!1,valid_types:"SinglefileData, NoneType",info:"Structure file: gro g96 pdb brk ent esp tpr"},{name:"instructions_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Instructions for generating index file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"n_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"n_file_out",required:!0,valid_types:"SinglefileData",info:"Index file"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.make_ndx:Make_ndxCalculation"},"gromacs.mdrun":{description:["AiiDA calculation plugin wrapping the 'gmx mdrun' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun"},{name:"tprfile",required:!0,valid_types:"SinglefileData",info:"Input structure."},{name:"awh_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"cpi_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Checkpoint file"},{name:"ei_file",required:!1,valid_types:"SinglefileData, NoneType",info:"ED sampling input"},{name:"membed_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Generic data file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mn_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Index file"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"mp_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Topology file"},{name:"multidir_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Run directory"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"rerun_file",required:!1,valid_types:"SinglefileData, NoneType",info:"Trajectory: xtc trr cpt gro g96 pdb tng"},{name:"table_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"},{name:"tableb_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"},{name:"tablep_file",required:!1,valid_types:"SinglefileData, NoneType",info:"xvgr/xmgr file"}],outputs:[{name:"enfile",required:!0,valid_types:"SinglefileData",info:"Output energy file."},{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output structure file."},{name:"logfile",required:!0,valid_types:"SinglefileData",info:"Output log file."},{name:"logfile_metadata",required:!0,valid_types:"Dict",info:"metadata exracted from gromacs logfile"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"trrfile",required:!0,valid_types:"SinglefileData",info:"Output trajectory."},{name:"cpo_file",required:!1,valid_types:"SinglefileData",info:"Checkpoint file."},{name:"dhdl_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"eo_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"field_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"if_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"mtx_file",required:!1,valid_types:"SinglefileData",info:"Hessian Matrix"},{name:"pf_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"px_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"ra_file",required:!1,valid_types:"SinglefileData",info:"Log file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"ro_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"rs_file",required:!1,valid_types:"SinglefileData",info:"Log file"},{name:"rt_file",required:!1,valid_types:"SinglefileData",info:"Log file"},{name:"swap_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"tpi_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"tpid_file",required:!1,valid_types:"SinglefileData",info:"xvgr/xmgr file"},{name:"x_file",required:!1,valid_types:"SinglefileData",info:"Compressed trajectory (tng format or portable xdr format)"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.mdrun:MdrunCalculation"},"gromacs.pdb2gmx":{description:["AiiDA calculation plugin wrapping the 'gmx pdb2gmx' executable.","","    AiiDA plugin wrapper for converting PDB files to GRO files."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Pdb2gmxParameters",info:"Command line parameters for gmx pdb2gmx"},{name:"pdbfile",required:!0,valid_types:"SinglefileData",info:"Input structure."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output forcefield compliant file."},{name:"itpfile",required:!0,valid_types:"SinglefileData",info:"Output forcefield compliant file."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Output forcefield compliant file."},{name:"n_file",required:!1,valid_types:"SinglefileData",info:"Output index file"},{name:"q_file",required:!1,valid_types:"SinglefileData",info:"Output Structure file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.pdb2gmx:Pdb2gmxCalculation"},"gromacs.solvate":{description:["AiiDA calculation plugin wrapping the 'gmx solvate' executable.","","    AiiDA plugin wrapper for solvating a molecular system."],spec:{inputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Input structure"},{name:"parameters",required:!0,valid_types:"SolvateParameters",info:"Command line parameters for gmx solvate."},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Input topology"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"command",required:!1,valid_types:"Str, NoneType",info:"The command used to execute the job."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"grofile",required:!0,valid_types:"SinglefileData",info:"Output solvated gro file."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stdout",required:!0,valid_types:"SinglefileData",info:"stdout"},{name:"topfile",required:!0,valid_types:"SinglefileData",info:"Output topology file."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."}]},class:"aiida_gromacs.calculations.solvate:SolvateCalculation"}},"aiida.cmdline.data":{provenance:"aiida_gromacs.commands.provenance:provenance"},"aiida.data":{"gromacs.editconf":"aiida_gromacs.data.editconf:EditconfParameters","gromacs.genion":"aiida_gromacs.data.genion:GenionParameters","gromacs.grompp":"aiida_gromacs.data.grompp:GromppParameters","gromacs.make_ndx":"aiida_gromacs.data.make_ndx:Make_ndxParameters","gromacs.mdrun":"aiida_gromacs.data.mdrun:MdrunParameters","gromacs.pdb2gmx":"aiida_gromacs.data.pdb2gmx:Pdb2gmxParameters","gromacs.solvate":"aiida_gromacs.data.solvate:SolvateParameters"},"aiida.parsers":{"gromacs.editconf":"aiida_gromacs.parsers.editconf:EditconfParser","gromacs.genericMD":"aiida_gromacs.parsers.genericMD:GenericParser","gromacs.genion":"aiida_gromacs.parsers.genion:GenionParser","gromacs.grompp":"aiida_gromacs.parsers.grompp:GromppParser","gromacs.make_ndx":"aiida_gromacs.parsers.make_ndx:Make_ndxParser","gromacs.mdrun":"aiida_gromacs.parsers.mdrun:MdrunParser","gromacs.pdb2gmx":"aiida_gromacs.parsers.pdb2gmx:Pdb2gmxParser","gromacs.solvate":"aiida_gromacs.parsers.solvate:SolvateParser"},"aiida.workflows":{"gromacs.setup":{description:["WorkChain for setting up a gromacs simulation automatically."],spec:{inputs:[{name:"editconfparameters",required:!0,valid_types:"EditconfParameters",info:"Command line parameters for gmx editconf"},{name:"genionparameters",required:!0,valid_types:"GenionParameters",info:"Command line parameters for gmx genion"},{name:"gromppionsparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp"},{name:"gromppminparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp minimisation run"},{name:"gromppnptparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp npt equilibration run"},{name:"gromppnvtparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp nvt equilibration run"},{name:"gromppprodparameters",required:!0,valid_types:"GromppParameters",info:"Command line parameters for gmx grompp production run"},{name:"ionsmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for adding ions."},{name:"local_code",required:!0,valid_types:"Code",info:""},{name:"mdrunparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun production run"},{name:"minimiseparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun minimisation run"},{name:"minmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for minimisation."},{name:"nptmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for NPT equilibration."},{name:"nptparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun npt equilibration run"},{name:"nvtmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for NVT equilibration."},{name:"nvtparameters",required:!0,valid_types:"MdrunParameters",info:"Command line parameters for gmx mdrun nvt equilibration run"},{name:"pdb2gmxparameters",required:!0,valid_types:"Pdb2gmxParameters",info:"Command line parameters for gmx pdb2gmx"},{name:"pdbfile",required:!0,valid_types:"SinglefileData",info:"Input structure."},{name:"prodmdp",required:!0,valid_types:"SinglefileData",info:"MD parameters for production run."},{name:"solvateparameters",required:!0,valid_types:"SolvateParameters",info:"Command line parameters for gmx solvate"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"remote_code",required:!1,valid_types:"Code, NoneType",info:""}],outputs:[{name:"result",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_gromacs.workflows.simsetup:SetupWorkChain"}},console_scripts:{createarchive:"aiida_gromacs.cli.createarchive:cli",genericMD:"aiida_gromacs.cli.genericMD:cli",gmx_editconf:"aiida_gromacs.cli.editconf:cli",gmx_genion:"aiida_gromacs.cli.genion:cli",gmx_grompp:"aiida_gromacs.cli.grompp:cli",gmx_make_ndx:"aiida_gromacs.cli.make_ndx:cli",gmx_mdrun:"aiida_gromacs.cli.mdrun:cli",gmx_pdb2gmx:"aiida_gromacs.cli.pdb2gmx:cli",gmx_solvate:"aiida_gromacs.cli.solvate:cli"}},commits_count:174,development_status:"stable",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'provenance' does not start with prefix 'gromacs.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:8},{colorclass:"brown",text:"Parsers",count:8},{colorclass:"red",text:"Data",count:7},{colorclass:"green",text:"Workflows",count:1},{colorclass:"purple",text:"Console scripts",count:9},{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install aiida-gromacs",is_installable:"True"},"aiida-grouppathx":{code_home:"https://github.com/zhubonan/aiida-grouppathx",development_status:"beta",entry_point_prefix:"grouppathx",pip_url:"aiida-grouppathx",plugin_info:"https://raw.githubusercontent.com/zhubonan/aiida-grouppathx/master/pyproject.toml",name:"aiida-grouppathx",package_name:"aiida_grouppathx",hosted_on:"github.com",metadata:{release_date:"2024-11-10",description:"AiiDA plugin provides the GroupPathX class",author_email:"Bonan Zhu <zhubonan@outlook.com>",classifiers:["Development Status :: 3 - Alpha","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"0.2.3"},aiida_version:">=1.6.4,<3",entry_points:{"aiida.cmdline.data":{gpx:"aiida_grouppathx.cli:grouppathx_cli"}},commits_count:13,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (alpha) does not match development_status in metadata (beta)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'gpx' does not start with prefix 'grouppathx.'"],summaryinfo:[{colorclass:"orange",text:"Other (Data commands)",count:1}],pip_install_cmd:"pip install aiida-grouppathx",is_installable:"True"},"aiida-gudhi":{code_home:"https://github.com/ltalirz/aiida-gudhi",development_status:"beta",entry_point_prefix:"gudhi",pip_url:"aiida-gudhi",plugin_info:"https://raw.github.com/ltalirz/aiida-gudhi/master/setup.json",name:"aiida-gudhi",package_name:"aiida_gudhi",hosted_on:"github.com",metadata:{release_date:"2018-06-21",description:"AiiDA plugin for the [GUDHI](http://gudhi.gforge.inria.fr/) library for topological data analysis.",author:"Leopold Talirz",author_email:"leopold.talirz@gmail.com",license:"MIT",home_page:"https://github.com/ltalirz/aiida-gudhi",classifiers:["Programming Language :: Python"],version:"0.1.0a3"},aiida_version:"*",entry_points:{"aiida.calculations":{"gudhi.rdm":"aiida_gudhi.calculations.rips:RipsDistanceMatrixCalculation"},"aiida.data":{"gudhi.rdm":"aiida_gudhi.data.rips:RipsDistanceMatrixParameters"},"aiida.parsers":{"gudhi.rdm":"aiida_gudhi.parsers.rips:RipsParser"}},commits_count:0,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:1}],pip_install_cmd:"pip install --pre aiida-gudhi",is_installable:"True"},"aiida-gulp":{code_home:"https://github.com/aiidaplugins/aiida-gulp",development_status:"beta",documentation_url:"https://aiida-gulp.readthedocs.io",entry_point_prefix:"gulp",pip_url:"aiida-gulp",plugin_info:"https://raw.githubusercontent.com/aiidaplugins/aiida-gulp/master/setup.json",name:"aiida-gulp",package_name:"aiida_gulp",hosted_on:"github.com",metadata:{release_date:"2019-10-30",description:"AiiDA plugin for running the GULP MD code",author:"Chris Sewell",author_email:"chrisj_sewell@hotmail.com",license:"MIT",home_page:"https://github.com/chrisjsewell/aiida-gulp",classifiers:["Framework :: AiiDA","Programming Language :: Python","Programming Language :: Python :: 2.7","Programming Language :: Python :: 3.6","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics"],version:"0.10.0b5"},aiida_version:"1.0.0b5",entry_points:{"aiida.calculations":{"gulp.fitting":"aiida_gulp.calculations.gulp_fitting:GulpFittingCalculation","gulp.optimize":"aiida_gulp.calculations.gulp_optimize:GulpOptCalculation","gulp.single":"aiida_gulp.calculations.gulp_single:GulpSingleCalculation"},"aiida.cmdline.data":{"gulp.potentials":"aiida_gulp.cmndline.potentials:potentials"},"aiida.data":{"gulp.potential":"aiida_gulp.data.potential:EmpiricalPotential","gulp.symmetry":"aiida_gulp.data.symmetry:SymmetryData"},"aiida.parsers":{"gulp.fitting":"aiida_gulp.parsers.parse_fitting:GulpFittingParser","gulp.optimize":"aiida_gulp.parsers.parse_opt:GulpOptParser","gulp.single":"aiida_gulp.parsers.parse_single:GulpSingleParser"},"aiida.workflows":{},console_scripts:{gulp_mock:"aiida_gulp.tests.mock_gulp:main"},"gulp.potentials":{lj:"aiida_gulp.potentials.lj:PotentialWriterLJ",reaxff:"aiida_gulp.potentials.reaxff:PotentialWriterReaxff"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-gulp<pre>Collecting aiida-gulp
   Downloading aiida_gulp-0.10.0b5-py3-none-any.whl.metadata (5.4 kB)
 INFO: pip is looking at multiple versions of aiida-gulp to determine which version is compatible with other requirements. This could take a while.
 ERROR: Cannot install aiida-gulp==0.10.0b5 because these package versions have conflicting dependencies.
@@ -417,7 +417,7 @@ To fix this you could try to:
 2. remove package versions to allow pip attempt to solve the dependency conflict
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
-</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:3},{colorclass:"brown",text:"Parsers",count:3},{colorclass:"red",text:"Data",count:2},{colorclass:"purple",text:"Console scripts",count:1},{colorclass:"orange",text:"Other (Data commands, Gulp potentials)",count:3}],pip_install_cmd:"pip install --pre aiida-gulp",is_installable:"False"},"aiida-icon":{entry_point_prefix:"icon",pip_url:"aiida-icon",documentation_url:"https://aiida-icon.github.io/aiida-icon/",code_home:"https://github.com/aiida-icon/aiida-icon",plugin_info:"https://raw.githubusercontent.com/aiida-icon/aiida-icon/main/pyproject.toml",name:"aiida-icon",package_name:"aiida_icon",hosted_on:"github.com",metadata:{release_date:"2024-11-11",description:"AiiDA Plugin to run simulations with the ICON weather & climate model",author_email:"Rico Häuselmann <rico.haeuselmann@gmail.com>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.13","Programming Language :: Python :: Implementation :: CPython"],version:"0.4.0"},aiida_version:">=2.5",entry_points:{"aiida.calculations":{"icon.icon":{description:["AiiDA calculation to run ICON."],spec:{inputs:[{name:"cloud_opt_props",required:!0,valid_types:"RemoteData",info:""},{name:"dmin_wetgrowth_lookup",required:!0,valid_types:"RemoteData",info:""},{name:"dynamics_grid_file",required:!0,valid_types:"RemoteData",info:""},{name:"ecrad_data",required:!0,valid_types:"RemoteData",info:""},{name:"master_namelist",required:!0,valid_types:"SinglefileData",info:""},{name:"model_namelist",required:!0,valid_types:"SinglefileData",info:""},{name:"rrtmg_sw",required:!0,valid_types:"RemoteData",info:""},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"restart_file",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"wrapper_script",required:!1,valid_types:"SinglefileData, NoneType",info:""}],outputs:[{name:"all_restart_files",required:!0,valid_types:"",info:""},{name:"finish_status",required:!0,valid_types:"",info:""},{name:"latest_restart_file",required:!0,valid_types:"",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"ICON did not create a restart file or directory."},{status:301,message:"Could not read the finish.status file."},{status:302,message:"The final status was not 'OK or RESTART', check the finish_status output."},{status:303,message:"Could not fully parse due to an unsupported feature, please check the log."},{status:304,message:"Some outputs might be missing, check the log for explanations."},{status:310,message:"ICON was expected to produce a restart file but did not."}]},class:"aiida_icon.calculations:IconCalculation"}},"aiida.parsers":{"icon.icon":"aiida_icon.calculations:IconParser"}},commits_count:22,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1}],pip_install_cmd:"pip install aiida-icon",is_installable:"True"},"aiida-inq":{entry_point_prefix:"inq",plugin_info:"https://github.com/LLNL/aiida-inq/blob/main/pyproject.toml",code_home:"https://github.com/LLNL/aiida-inq",pip_url:"aiida-inq",name:"aiida-inq",package_name:"aiida_inq",hosted_on:"github.com",metadata:{release_date:"2024-10-08",description:"The official AiiDA plugin for INQ.",author_email:"Nathan Keilbart <keilbart1@llnl.gov>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Topic :: Scientific/Engineering"],version:"0.1.0"},aiida_version:">=2.0,<3.0",entry_points:{"aiida.calculations":{"inq.create_kpoints_from_distance":{description:["Generate a kpoint mesh for a given structure.","","    :param structure: StructureData to which the mesh will be applied.","    :param kspacing: Spacing between kpoints in reciprocal space.","","    :returns: KpointsData object with mesh."],spec:{inputs:[{name:"kspacing",required:!0,valid_types:"Data",info:"Spacing between kpoints in reciprocal space."},{name:"structure",required:!0,valid_types:"Data",info:"StructureData to which the mesh will be applied."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_inq.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance"},"inq.inq":{description:["Base calculation class for the INQ code."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters for the input file."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Optional working directory of a previous calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional parameters to affect the way the calculation job is performed."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:201,message:"At minimum the energy cutoff must be specified."},{status:202,message:"No run type was specified in the input parameters."},{status:203,message:"Input parameter was not specified for this result."}]},class:"aiida_inq.calculations.inq:InqCalculation"}},"aiida.parsers":{"inq.inq":"aiida_inq.parsers.inq:InqParser"},"aiida.workflows":{"inq.base":{description:["Workchain to run an Inq calculation with automated error handling ","    and restarts."],spec:{inputs:[{name:"inq",required:!0,valid_types:"Data",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"Whether to clean all related work folders."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Kpoint grid."},{name:"kpoints_spacing",required:!1,valid_types:"Float, NoneType",info:"The spacing between kpoints in reciprocal space."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_inq.workflows.base:InqBaseWorkChain"},"inq.convergence":{description:["Workchain to run convergence tests using the Inq calculator."],spec:{inputs:[{name:"clean_workdir",required:!0,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of the workflow."},{name:"conv",required:!0,valid_types:"Data",info:"Inputs for the INQ Base Workchain."},{name:"structure",required:!0,valid_types:"StructureData",info:"The starting structure"},{name:"energy_delta",required:!1,valid_types:"Float, NoneType",info:"The value used to check if the total energy has converged. Since the parser returns values in eV, make sure to scale the value accordingly."},{name:"energy_start",required:!1,valid_types:"Int, NoneType",info:"If provided, will use this energy cutoff as a starting point. Otherwise, the suggested energy cutoffs will be used from the pseudos.yaml protocol file. Units are considered to be Ha."},{name:"energy_step",required:!1,valid_types:"Int, NoneType",info:"Default value for increasing the energy cutoff value. Units considered to be in Ha."},{name:"kspacing_start",required:!1,valid_types:"Float, NoneType",info:"Starting kspacing value for convergence testing."},{name:"kspacing_step",required:!1,valid_types:"Float, NoneType",info:"Step value for reducing kspacing value."},{name:"max_iter",required:!1,valid_types:"Int, NoneType",info:"Maximum number of iterations to perform for both energy and kspacing calculations."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"suggested",required:!0,valid_types:"Dict",info:"Suggested values for energy cutoff and kspacing."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"An INQ calculation failed."},{status:402,message:"Reached the maximum number of iterations for the workchain."}]},class:"aiida_inq.workflows.convergence:InqConvergenceWorkChain"},"inq.tddft":{description:["Workchain to run convergence tests using the Inq calculator."],spec:{inputs:[{name:"clean_workdir",required:!0,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of the workflow."},{name:"gs",required:!0,valid_types:"Data",info:"Inputs for the Ground State calculation."},{name:"structure",required:!0,valid_types:"StructureData",info:"The starting structure."},{name:"tddft",required:!0,valid_types:"Data",info:"Inputs for the TDDFT calculation."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"An INQ calculation failed."}]},class:"aiida_inq.workflows.tddft:InqTDDFTWorkChain"}}},commits_count:77,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:3}],pip_install_cmd:"pip install aiida-inq",is_installable:"True"},"aiida-kkr":{code_home:"https://github.com/JuDFTteam/aiida-kkr/tree/develop",development_status:"stable",documentation_url:"https://aiida-kkr.readthedocs.io/",entry_point_prefix:"kkr",pip_url:"aiida-kkr",plugin_info:"https://raw.githubusercontent.com/JuDFTteam/aiida-kkr/master/pyproject.toml",name:"aiida-kkr",package_name:"aiida_kkr",hosted_on:"github.com",metadata:{release_date:"2023-11-13",description:"AiiDA plugin for the JuKKR codes",author_email:"Philipp Ruessmann <p.ruessmann@fz-juelich.de>, Jens Broeder <j.broeder@fz-juelich.de>, Fabian Bertoldo <f.bertoldo@fz-juelich.de>",classifiers:["Development Status :: 4 - Beta","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"2.1.0"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{"kkr.kkr":{description:["AiiDA calculation plugin for a KKR calculation."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Use a node that specifies the input parameters"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:`
+</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:3},{colorclass:"brown",text:"Parsers",count:3},{colorclass:"red",text:"Data",count:2},{colorclass:"purple",text:"Console scripts",count:1},{colorclass:"orange",text:"Other (Data commands, Gulp potentials)",count:3}],pip_install_cmd:"pip install --pre aiida-gulp",is_installable:"False"},"aiida-icon":{entry_point_prefix:"icon",pip_url:"aiida-icon",documentation_url:"https://aiida-icon.github.io/aiida-icon/",code_home:"https://github.com/aiida-icon/aiida-icon",plugin_info:"https://raw.githubusercontent.com/aiida-icon/aiida-icon/main/pyproject.toml",name:"aiida-icon",package_name:"aiida_icon",hosted_on:"github.com",metadata:{release_date:"2024-11-11",description:"AiiDA Plugin to run simulations with the ICON weather & climate model",author_email:"Rico Häuselmann <rico.haeuselmann@gmail.com>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.13","Programming Language :: Python :: Implementation :: CPython"],version:"0.4.0"},aiida_version:">=2.5",entry_points:{"aiida.calculations":{"icon.icon":{description:["AiiDA calculation to run ICON."],spec:{inputs:[{name:"cloud_opt_props",required:!0,valid_types:"RemoteData",info:""},{name:"dmin_wetgrowth_lookup",required:!0,valid_types:"RemoteData",info:""},{name:"dynamics_grid_file",required:!0,valid_types:"RemoteData",info:""},{name:"ecrad_data",required:!0,valid_types:"RemoteData",info:""},{name:"master_namelist",required:!0,valid_types:"SinglefileData",info:""},{name:"model_namelist",required:!0,valid_types:"SinglefileData",info:""},{name:"rrtmg_sw",required:!0,valid_types:"RemoteData",info:""},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"restart_file",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"wrapper_script",required:!1,valid_types:"SinglefileData, NoneType",info:""}],outputs:[{name:"all_restart_files",required:!0,valid_types:"",info:""},{name:"finish_status",required:!0,valid_types:"",info:""},{name:"latest_restart_file",required:!0,valid_types:"",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"ICON did not create a restart file or directory."},{status:301,message:"Could not read the finish.status file."},{status:302,message:"The final status was not 'OK or RESTART', check the finish_status output."},{status:303,message:"Could not fully parse due to an unsupported feature, please check the log."},{status:304,message:"Some outputs might be missing, check the log for explanations."},{status:310,message:"ICON was expected to produce a restart file but did not."}]},class:"aiida_icon.calculations:IconCalculation"}},"aiida.parsers":{"icon.icon":"aiida_icon.calculations:IconParser"}},commits_count:22,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1}],pip_install_cmd:"pip install aiida-icon",is_installable:"True"},"aiida-inq":{entry_point_prefix:"inq",plugin_info:"https://github.com/LLNL/aiida-inq/blob/main/pyproject.toml",code_home:"https://github.com/LLNL/aiida-inq",pip_url:"aiida-inq",name:"aiida-inq",package_name:"aiida_inq",hosted_on:"github.com",metadata:{release_date:"2024-10-08",description:"The official AiiDA plugin for INQ.",author_email:"Nathan Keilbart <keilbart1@llnl.gov>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Topic :: Scientific/Engineering"],version:"0.1.0"},aiida_version:">=2.0,<3.0",entry_points:{"aiida.calculations":{"inq.create_kpoints_from_distance":{description:["Generate a kpoint mesh for a given structure.","","    :param structure: StructureData to which the mesh will be applied.","    :param kspacing: Spacing between kpoints in reciprocal space.","","    :returns: KpointsData object with mesh."],spec:{inputs:[{name:"kspacing",required:!0,valid_types:"Data",info:"Spacing between kpoints in reciprocal space."},{name:"structure",required:!0,valid_types:"Data",info:"StructureData to which the mesh will be applied."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_inq.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance"},"inq.inq":{description:["Base calculation class for the INQ code."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters for the input file."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Optional working directory of a previous calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional parameters to affect the way the calculation job is performed."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:201,message:"At minimum the energy cutoff must be specified."},{status:202,message:"No run type was specified in the input parameters."},{status:203,message:"Input parameter was not specified for this result."}]},class:"aiida_inq.calculations.inq:InqCalculation"}},"aiida.parsers":{"inq.inq":"aiida_inq.parsers.inq:InqParser"},"aiida.workflows":{"inq.base":{description:["Workchain to run an Inq calculation with automated error handling ","    and restarts."],spec:{inputs:[{name:"inq",required:!0,valid_types:"Data",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"Whether to clean all related work folders."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Kpoint grid."},{name:"kpoints_spacing",required:!1,valid_types:"Float, NoneType",info:"The spacing between kpoints in reciprocal space."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_inq.workflows.base:InqBaseWorkChain"},"inq.convergence":{description:["Workchain to run convergence tests using the Inq calculator."],spec:{inputs:[{name:"clean_workdir",required:!0,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of the workflow."},{name:"conv",required:!0,valid_types:"Data",info:"Inputs for the INQ Base Workchain."},{name:"structure",required:!0,valid_types:"StructureData",info:"The starting structure"},{name:"energy_delta",required:!1,valid_types:"Float, NoneType",info:"The value used to check if the total energy has converged. Since the parser returns values in eV, make sure to scale the value accordingly."},{name:"energy_start",required:!1,valid_types:"Int, NoneType",info:"If provided, will use this energy cutoff as a starting point. Otherwise, the suggested energy cutoffs will be used from the pseudos.yaml protocol file. Units are considered to be Ha."},{name:"energy_step",required:!1,valid_types:"Int, NoneType",info:"Default value for increasing the energy cutoff value. Units considered to be in Ha."},{name:"kspacing_start",required:!1,valid_types:"Float, NoneType",info:"Starting kspacing value for convergence testing."},{name:"kspacing_step",required:!1,valid_types:"Float, NoneType",info:"Step value for reducing kspacing value."},{name:"max_iter",required:!1,valid_types:"Int, NoneType",info:"Maximum number of iterations to perform for both energy and kspacing calculations."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"suggested",required:!0,valid_types:"Dict",info:"Suggested values for energy cutoff and kspacing."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"An INQ calculation failed."},{status:402,message:"Reached the maximum number of iterations for the workchain."}]},class:"aiida_inq.workflows.convergence:InqConvergenceWorkChain"},"inq.tddft":{description:["Workchain to run convergence tests using the Inq calculator."],spec:{inputs:[{name:"clean_workdir",required:!0,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of the workflow."},{name:"gs",required:!0,valid_types:"Data",info:"Inputs for the Ground State calculation."},{name:"structure",required:!0,valid_types:"StructureData",info:"The starting structure."},{name:"tddft",required:!0,valid_types:"Data",info:"Inputs for the TDDFT calculation."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"An INQ calculation failed."}]},class:"aiida_inq.workflows.tddft:InqTDDFTWorkChain"}}},commits_count:77,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:3}],pip_install_cmd:"pip install aiida-inq",is_installable:"True"},"aiida-kkr":{code_home:"https://github.com/JuDFTteam/aiida-kkr/tree/develop",development_status:"stable",documentation_url:"https://aiida-kkr.readthedocs.io/",entry_point_prefix:"kkr",pip_url:"aiida-kkr",plugin_info:"https://raw.githubusercontent.com/JuDFTteam/aiida-kkr/master/pyproject.toml",name:"aiida-kkr",package_name:"aiida_kkr",hosted_on:"github.com",metadata:{release_date:"2024-11-21",description:"AiiDA plugin for the JuKKR codes",author_email:"Philipp Ruessmann <p.ruessmann@fz-juelich.de>, Jens Broeder <j.broeder@fz-juelich.de>, Fabian Bertoldo <f.bertoldo@fz-juelich.de>",classifiers:["Development Status :: 4 - Beta","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"2.2.1"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{"kkr.kkr":{description:["AiiDA calculation plugin for a KKR calculation."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Use a node that specifies the input parameters"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:`
 Use a remote or local repository folder as parent folder
 (also for restarts and similar). It should contain all the  needed
 files for a KKR calc, only edited files should be uploaded from the
@@ -478,21 +478,31 @@ Settings for running a LDA+U calculation. The Dict node should be of the form
 `}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the KKR calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"KKR output file not found"},{status:302,message:"KKR parser retuned an error"},{status:303,message:"Could not find shapefun from voronoi parent"}]},class:"aiida_kkr.calculations.kkr:KkrCalculation"},"kkr.kkrimp":{description:["AiiDA calculation plugin for a KKRimp calculation."],spec:{inputs:[{name:"host_Greenfunction_folder",required:!0,valid_types:"RemoteData",info:"Use a node that specifies the host KKR calculation contaning the host Green function and tmatrix (KkrCalculation with impurity_info input)."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"host_Greenfunction_folder_Efshift",required:!1,valid_types:"RemoteData, NoneType",info:"Use a node that specifies the host KKR calculation contaning the host Green function and tmatrix with Fermi level shift (used to set Fermi level)."},{name:"impurity_info",required:!1,valid_types:"Dict, NoneType",info:"Use a parameter node that specifies properties for a immpurity calculation."},{name:"impurity_potential",required:!1,valid_types:"SinglefileData, NoneType",info:"Use a node that contains the input potential."},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`
 Initial non-collinear angles for the magnetic moments of the impurities. These values will be written into the \`kkrflex_angle\` input file of KKRimp.
 The Dict node should be of the form
-    initial_noco_angles = Dict(dict={
+    initial_noco_angles = Dict({
         'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)
         'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)
         'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)
     })
-    Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.
-`},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Use a node that specifies the input parameters (calculation settings)."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Use a node that specifies a parent KKRimp calculation."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:`
+
+Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.
+`},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Use a node that specifies the input parameters (calculation settings)."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Use a node that specifies a parent KKRimp calculation."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"rimpshift",required:!1,valid_types:"Dict, NoneType",info:`
+Shift for atoms in the impurity cluster used in U-transformation.
+
+The Dict node should be of the form
+    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})
+where the shifts are given in atomic units (i.e. the internal KKR units).
+
+Note: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.
+`},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:`
 Settings for running a LDA+U calculation. The Dict node should be of the form
-    settings_LDAU = Dict(dict={'iatom=0':{
+    settings_LDAU = Dict({'iatom=0':{
         'L': 3,         # l-block which gets U correction (1: p, 2: d, 3: f-electrons)
         'U': 7.,        # U value in eV
         'J': 0.75,      # J value in eV
         'Eref_EF': 0.,  # reference energy in eV relative to the Fermi energy. This is the energy where the projector wavefunctions are calculated (should be close in energy where the states that are shifted lie (e.g. for Eu use the Fermi energy))
     }})
-    Note: you can add multiple entries like the one for iatom==0 in this example. The atom index refers to the corresponding atom in the impurity cluster.
+
+Note: you can add multiple entries like the one for iatom==0 in this example. The atom index refers to the corresponding atom in the impurity cluster.
 `}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the KKRimp calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"Retrieved folder of KKRimp calculation not found."},{status:302,message:"KKRimp parser returned an error."}]},class:"aiida_kkr.calculations.kkrimp:KkrimpCalculation"},"kkr.kkrimporter":{description:["Importer dummy calculation for a previous KKR run","","    :param remote_workdir: Absolute path to the directory where the job was run.","        The transport of the computer you link ask input to the calculation is","        the transport that will be used to retrieve the calculation's files.","        Therefore, ``remote_workdir`` should be the absolute path to the job's","        directory on that computer.","    :type remote_workdir: str","    :param input_file_names: The file names of the job's input file.","    :type input_file_name: dict with str entries","    :param output_file_name: The file names of the job's output file (i.e. the","        file containing the stdout of kkr.x).","    :type output_file_name: dict with str entries"],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Use a node that specifies the input parameters"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:`
 Use a remote or local repository folder as parent folder
 (also for restarts and similar). It should contain all the  needed
@@ -551,7 +561,26 @@ Settings for running a LDA+U calculation. The Dict node should be of the form
         'Eref_EF': 0.,  # reference energy in eV relative to the Fermi energy. This is the energy where the projector wavefunctions are calculated (should be close in energy where the states that are shifted lie (e.g. for Eu use the Fermi energy))
     }})
     Note: you can add multiple entries like the one for iatom==0 in this example. The atom index refers to the corresponding atom in the impurity cluster.
-`}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the KKR calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"KKR output file not found"},{status:302,message:"KKR parser retuned an error"},{status:303,message:"Could not find shapefun from voronoi parent"}]},class:"aiida_kkr.calculations.kkrimporter:KkrImporterCalculation"},"kkr.kkrnano":{description:["AiiDA calculation plugin for a KKRnano calculation"],spec:{inputs:[{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"convert",required:!1,valid_types:"Bool, NoneType",info:"Activate to use together with set up convert code in order to retrieve potential files."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"nocoangles",required:!1,valid_types:"Dict, NoneType",info:"Dict node that specifies the starting angles for non-colinear calculations                   (only needed in conjunction with non-colinear calculations, i. e. KORBIT=1                   (which is also necessary for SOC calculations!))"},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Dict node that specifies the input parameters for KKRnano (k-point density etc.)"},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Use a node that specifies a parent KKRnano or voronoi calculation"},{name:"passed_lattice_param_angs",required:!1,valid_types:"Float, NoneType",info:"Use a prespecified lattice constant in Angstrom as input for KKRnano, i. e. in the input.conf file.                    Default is the length of the longest Bravais vector in the structure object used for the voronoi calculation.                    This can be useful in the context of treating supercells."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"strucwithpot",required:!1,valid_types:"StrucWithPotData, NoneType",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"KKRnano output file not found"},{status:302,message:"KKRnano parser retuned an error"}]},class:"aiida_kkr.calculations.kkrnano:KKRnanoCalculation"},"kkr.voro":{description:["AiiDA calculation plugin for a voronoi calculation (creation of starting potential and shapefun)."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Use a node that specifies the input parameters"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_KKR",required:!1,valid_types:"RemoteData, NoneType",info:"Use a node that specifies a parent KKR calculation"},{name:"potential_overwrite",required:!1,valid_types:"SinglefileData, NoneType",info:"Use a node that specifies the potential which is used instead of the voronoi output potential"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"structure",required:!1,valid_types:"StructureData, NoneType",info:"Use a node that specifies the input crystal structure"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"Voronoi output file not found"},{status:302,message:"Voronoi parser retuned an error"}]},class:"aiida_kkr.calculations.voro:VoronoiCalculation"}},"aiida.data":{"kkr.strucwithpot":"aiida_kkr.data.strucwithpot:StrucWithPotData"},"aiida.parsers":{"kkr.kkrimporterparser":"aiida_kkr.parsers.kkrimporter:KkrImporterParser","kkr.kkrimpparser":"aiida_kkr.parsers.kkrimp:KkrimpParser","kkr.kkrnanoparser":"aiida_kkr.parsers.kkrnano:KKRnanoParser","kkr.kkrparser":"aiida_kkr.parsers.kkr:KkrParser","kkr.voroparser":"aiida_kkr.parsers.voro:VoronoiParser"},"aiida.workflows":{"kkr.bs":{description:["Workchain for BandStructure calculation, starting from RemoteFolderData of the previous converged KKR calculation remote folder data","","    inputs:","    :param wf_parameters: (Dict), (optional); Workchain Specifications, contains nepts, tempr, emin (in eV relative to EF), emax (in eV),","                          and RCLUSTZ (can be used to increase the screening cluster radius) keys.","","    :param options: (Dict), (optional); Computer Specifications, scheduler command, parallel or serial","    :param kpoints: (KpointsData),(optional); Kpoints data type from the structure,","                                   but not mendatory as it can be extracted from structure internaly from the remote data","    :param remote_data: (RemoteData)(mendaory); From the previous kkr-converged calculation.","    :param kkr: (Code)(mendaory); KKR code specifiaction","    :param label: (Str) (optional) ; label for WC but will be found in the 'result_wf' output","                                     Dict as 'BS_wf_label' key","    :param description: (Str) (optional) : description for WC but will be found in the 'result_wf' output","                                     Dict as 'BS_wf_description' key","","","    returns:","    :out BS_Data : (ArrayData) ; Consist of BlochSpectralFunction, k_points (list), energy_points (list), special_kpoints(dict)","    :out result_wf: (Dict); work_chain_specifications node, BS_data node, remote_folder node"],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost code, needed to run the qdos KkrCalculation"},{name:"remote_data",required:!0,valid_types:"RemoteData",info:"Parent folder of previoously converged KkrCalculation"},{name:"description",required:!1,valid_types:"Str, NoneType",info:"description for the workflow"},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`Initial non-collinear angles for the magnetic moments. See KkrCalculation for details.
+`}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the KKR calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"KKR output file not found"},{status:302,message:"KKR parser retuned an error"},{status:303,message:"Could not find shapefun from voronoi parent"}]},class:"aiida_kkr.calculations.kkrimporter:KkrImporterCalculation"},"kkr.kkrnano":{description:["AiiDA calculation plugin for a KKRnano calculation"],spec:{inputs:[{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"convert",required:!1,valid_types:"Bool, NoneType",info:"Activate to use together with set up convert code in order to retrieve potential files."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"nocoangles",required:!1,valid_types:"Dict, NoneType",info:"Dict node that specifies the starting angles for non-colinear calculations                   (only needed in conjunction with non-colinear calculations, i. e. KORBIT=1                   (which is also necessary for SOC calculations!))"},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Dict node that specifies the input parameters for KKRnano (k-point density etc.)"},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Use a node that specifies a parent KKRnano or voronoi calculation"},{name:"passed_lattice_param_angs",required:!1,valid_types:"Float, NoneType",info:"Use a prespecified lattice constant in Angstrom as input for KKRnano, i. e. in the input.conf file.                    Default is the length of the longest Bravais vector in the structure object used for the voronoi calculation.                    This can be useful in the context of treating supercells."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"strucwithpot",required:!1,valid_types:"StrucWithPotData, NoneType",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"KKRnano output file not found"},{status:302,message:"KKRnano parser retuned an error"}]},class:"aiida_kkr.calculations.kkrnano:KKRnanoCalculation"},"kkr.voro":{description:["AiiDA calculation plugin for a voronoi calculation (creation of starting potential and shapefun)."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Use a node that specifies the input parameters"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_KKR",required:!1,valid_types:"RemoteData, NoneType",info:"Use a node that specifies a parent KKR calculation"},{name:"potential_overwrite",required:!1,valid_types:"SinglefileData, NoneType",info:"Use a node that specifies the potential which is used instead of the voronoi output potential"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"shapefun_overwrite",required:!1,valid_types:"SinglefileData, NoneType",info:"Use a node that specifies the shapefun which is used instead of the voronoi output"},{name:"structure",required:!1,valid_types:"StructureData, NoneType",info:"Use a node that specifies the input crystal structure"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"results of the calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"Voronoi output file not found"},{status:302,message:"Voronoi parser retuned an error"}]},class:"aiida_kkr.calculations.voro:VoronoiCalculation"}},"aiida.data":{"kkr.strucwithpot":"aiida_kkr.data.strucwithpot:StrucWithPotData"},"aiida.parsers":{"kkr.kkrimporterparser":"aiida_kkr.parsers.kkrimporter:KkrImporterParser","kkr.kkrimpparser":"aiida_kkr.parsers.kkrimp:KkrimpParser","kkr.kkrnanoparser":"aiida_kkr.parsers.kkrnano:KKRnanoParser","kkr.kkrparser":"aiida_kkr.parsers.kkr:KkrParser","kkr.voroparser":"aiida_kkr.parsers.voro:VoronoiParser"},"aiida.workflows":{"kkr.STM":{description:["Workchain for the Simulation of a (superconducting) STM tip around a magnetic impurity.","    The workchain uses the (converged) impurity calculation of a host system and combines them","    with vacuum sites in positions","","    inputs::","        :param options: (Dict), computer options","        :param tip_position: (Dict), specify the position of the STM tip","        :param impurity_info: (Dict), information about the impurity cluster","        :param host_calc: (RemoteData), information about the host structure of the sample","        :param wf_parameters: (Dict), parameters that are used to run the workflow","        :param kkr: (Code), KKR host code for the writing out kkrflex files","        :param kkrimp: (Code), KKR impurity code for the normal state impurity scf and BdG impurity DOS calculation","        :param gf_writeout.params_kkr_overwrite (Dict), overwrite parameters for the GF calculation","        :param kkr_imp_sub.params_kkr_overwrite (Dict), overwrite parameters for the impurity calculation","","     returns::","","        :return workflow_info: (Dict), Information of workflow results","                            like success, last result node, list with convergence behavior","        :return STM_dos_data: (XYData), Returns the plot of the lmDOS of the calculation","        :retrun STM_lmdos_data: (XYData), Returns the interpolated lmDOS of the calculation"],spec:{inputs:[{name:"BdG",required:!0,valid_types:"Data",info:""},{name:"gf_writeout",required:!0,valid_types:"Data",info:""},{name:"host_remote",required:!0,valid_types:"RemoteData",info:"Remote Data containing the remote folder from the outputs of the host calculation"},{name:"imp_info",required:!0,valid_types:"Dict",info:"Information of the impurity like position in the unit cell, screening cluster, atom type."},{name:"imp_potential_node",required:!0,valid_types:"SinglefileData",info:"Impurity potential node"},{name:"kkrimp",required:!0,valid_types:"Code",info:"KKRimp code, always needed."},{name:"host_calc",required:!1,valid_types:"RemoteData, NoneType",info:"The information about the clean host structure is required in order to continue the clusterInside a bigger host structure with empty sites."},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`
+Initial non-collinear angles for the magnetic moments of the impurities. These values will be written into the \`kkrflex_angle\` input file of KKRimp.
+The Dict node should be of the form
+    initial_noco_angles = Dict({
+        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)
+        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)
+        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)
+    })
+
+Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.
+`},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:"KKRhost code, needed if gf_dos_remote is not given."},{name:"kkrflex_files",required:!1,valid_types:"RemoteData, NoneType",info:"with this input we can directly load the gf_dos files without calculating them"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options (resources, quene name, etc.)."},{name:"remote_data",required:!1,valid_types:"RemoteData, NoneType",info:"Remote data from a converged kkr calculation, required for the gf writeout step"},{name:"rimpshift",required:!1,valid_types:"Dict, NoneType",info:`
+Shift for atoms in the impurity cluster used in U-transformation.
+
+The Dict node should be of the form
+    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})
+where the shifts are given in atomic units (i.e. the internal KKR units).
+
+Note: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.
+`},{name:"tip_position",required:!1,valid_types:"Dict, NoneType",info:"How many sites will be scanned in the da and db direction (Bravais Lattice). And the layer that is being scanned."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Workflow parameter (see `kkr_dos_wc.get_wf_defaults()`)."}],outputs:[{name:"STM_dos_data",required:!0,valid_types:"XyData",info:""},{name:"STM_dos_data_lmdos",required:!0,valid_types:"XyData",info:""},{name:"combined_imp_info",required:!0,valid_types:"Dict",info:""},{name:"combined_imp_potential",required:!0,valid_types:"SinglefileData",info:""},{name:"kkrflexfiles",required:!0,valid_types:"RemoteData",info:""},{name:"tip_position",required:!0,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The position provided for the STM probe are incorrect"},{status:101,message:"The node provided for the impurity info is not valid"},{status:102,message:"No impurity node has been given in the intput"},{status:103,message:"No impurity info has been given in the input"},{status:104,message:`Neither the kkrflex files nor the KKR builder have been given.
+Please provide already converged kkrflex files, or the kkr builder to evaluate them`},{status:201,message:"A step in the kkr_imp_dos workflow has failed"}]},class:"aiida_kkr.workflows.kkr_STM:kkr_STM_wc"},"kkr.bs":{description:["Workchain for BandStructure calculation, starting from RemoteFolderData of the previous converged KKR calculation remote folder data","","    inputs:","    :param wf_parameters: (Dict), (optional); Workchain Specifications, contains nepts, tempr, emin (in eV relative to EF), emax (in eV),","                          and RCLUSTZ (can be used to increase the screening cluster radius) keys.","","    :param options: (Dict), (optional); Computer Specifications, scheduler command, parallel or serial","    :param kpoints: (KpointsData),(optional); Kpoints data type from the structure,","                                   but not mendatory as it can be extracted from structure internaly from the remote data","    :param remote_data: (RemoteData)(mendaory); From the previous kkr-converged calculation.","    :param kkr: (Code)(mendaory); KKR code specifiaction","    :param label: (Str) (optional) ; label for WC but will be found in the 'result_wf' output","                                     Dict as 'BS_wf_label' key","    :param description: (Str) (optional) : description for WC but will be found in the 'result_wf' output","                                     Dict as 'BS_wf_description' key","","","    returns:","    :out BS_Data : (ArrayData) ; Consist of BlochSpectralFunction, k_points (list), energy_points (list), special_kpoints(dict)","    :out result_wf: (Dict); work_chain_specifications node, BS_data node, remote_folder node"],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost code, needed to run the qdos KkrCalculation"},{name:"remote_data",required:!0,valid_types:"RemoteData",info:"Parent folder of previously converged KkrCalculation"},{name:"description",required:!1,valid_types:"Str, NoneType",info:"description for the workflow"},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`Initial non-collinear angles for the magnetic moments. See KkrCalculation for details.
             If this is found in the input potentially extracted nonco angles from the parent calulation are overwritten!`},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"K-points data for the calculation. If not given the seekpath library is used to find the irreducable k-points of a structure."},{name:"label",required:!1,valid_types:"Str, NoneType",info:"label for the workflow"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options (walltime etc.) passed onto KkrCalculation"},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Overwrite some input parameters of the parent KKR calculation."},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:`
 Settings for running a LDA+U calculation. The Dict node should be of the form
     settings_LDAU = Dict(dict={'iatom=0':{
@@ -561,7 +590,12 @@ Settings for running a LDA+U calculation. The Dict node should be of the form
         'Eref_EF': 0.,  # reference energy in eV relative to the Fermi energy. This is the energy where the projector wavefunctions are calculated (should be close in energy where the states that are shifted lie (e.g. for Eu use the Fermi energy))
     }})
     Note: you can add multiple entries like the one for iatom==0 in this example. The atom index refers to the corresponding atom in the impurity cluster.
-`},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters of the bandstructure workflow (see output of kkr_bs_wc.get_wf_default() for more details)."}],outputs:[{name:"BS_Data",required:!0,valid_types:"ArrayData",info:""},{name:"results_wf",required:!0,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:161,message:"No remote_data was provided as Input"},{status:162,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:163,message:"calc_parameters given are not consistent! Hint: did you give an unknown keyword?"},{status:164,message:"calc_parameters not complete"},{status:165,message:"KKR Band Structure calculation failed"},{status:166,message:"No K-POINTS can be extracted from the structure data"},{status:167,message:"No K-POINTS can be extracted from the primtive structure data rather conventional structure data"},{status:168,message:"Input remote_data node neither output of a KKR/voronoi calculation nor of kkr_scf_wc workflow"}]},class:"aiida_kkr.workflows.bs:kkr_bs_wc"},"kkr.decimation":{description:["Workchain a decimation calculation with KKR starting from a thick slab (center potential should be bulk-like).","","    The workchain","     - creates the structure nodes of the substrate and decimation region from thick slab structure","     - creates starting potentials of the slab structure","     - runs auxiliary voronoi steps to get starting setup correctly for the KKR calculations","     - runs the deci-out step in serial","     - runs the decimation step","","     The workflow starts either from a converged thick film of from a previous decimation calculation (skips the structure and starting potential setup and the voronoi steps).","","     The workflow parameters input can be:","          {'nkz' : 30,   # number of k-points in z-direction for substrate","           'nprinc': 4,  # number of layer in principle layer","           'nplayer': 4, # number of principle layers (naez deci: nprinc*nplayer)","           'dosmode': False, # run DOS calculation","           'dos_params': {'emin_EF': -5.0, # EMIN-EF in eV","                          'emax_EF':  3.0, # EMAX-EF in eV","                          'nepts': 96,     # number of points in contour","                          'tempr': 100,    # smearing temperature","                          'kmesh': [50, 50, 50]}, # k-mesh used in dos calculation","           }","","    :param wf_parameters: Dict node with workchain parameters (see kkr_decimation_wc.get_wf_defaults())","    :param options: Dict node with specifications for the computer (used in decimation step only)","    :param remote_data: mandatory RemoteData node of either a parent slab or previous decimation calculation","    :param kkr: mandatory Code node with KKR code for running deci-out and decimation steps","    :param voronoi: Code node that is mandatory if starting from slab calculation. Is the voronoi code for auxiliary calculations","    :param kpoints: KpointsData node that triggers a band structure calculation. The kpoints specify the k-point path along which the bandstructure is computed with the qdos mode of KKRhost.","    :param calc_parameters: Dict node that contains KKR parameters which overwrites settings from the slab parent.","","    :returns structure_decimate: StructureData node of the structure of the decimation region.","    :returns structure_substrate: StructureData node of the structure of thesubstrate lattice continuation.","    :returns out_params_calc_deci_out: Dict node of the output parameters of the deci-out calculation.","    :returns out_params_calc_decimate: Dict node of the output parameters of the decimation calculation.","    :returns out_remote_calc_decimate: RemoteData node of the decimation calculation.","    :returns out_retrieved_calc_decimate: retrieved FolderData node of the decimation calculation.","    :returns dos_data: XyData node with the DOS data at finite imaginary part in the energy contour. Only present in DOS mode.","    :returns dos_data_interpol: XyData node with the interpolated DOS data onto the real axis. Only present in DOS mode."],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost code."},{name:"remote_data",required:!0,valid_types:"RemoteData",info:"Parent calculation (either previous decimation calculation, then voronoi steps are skipped or slab calculation)."},{name:"calc_parameters",required:!1,valid_types:"Dict, NoneType",info:"If given overwrites KKR parameters starting from slab params (can be used to run DOS for instance)."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"If given this triggers a bandstructure (i.e. qdos) calculation."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options used in the deicmation step (voronoi and deci-out steps run serially but use the walltime given here)."},{name:"voronoi",required:!1,valid_types:"Code, NoneType",info:"Voronoi code. Only needed if remote_data is slab claculation and not a previous decimation run."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"parameters for decimation setup (used only if not started from previous decimation calculation)."}],outputs:[{name:"out_params_calc_deci_out",required:!0,valid_types:"Dict",info:"Output parameter node of deci-out calculation."},{name:"out_params_calc_decimate",required:!0,valid_types:"Dict",info:"Output parameter node of decimation calculation."},{name:"out_remote_calc_decimate",required:!0,valid_types:"RemoteData",info:"Remote folder of decimation calculation."},{name:"out_retrieved_calc_decimate",required:!0,valid_types:"FolderData",info:"Retrieved folder of decimation calculation."},{name:"structure_decimate",required:!0,valid_types:"StructureData",info:"Structure of decimation region."},{name:"structure_substrate",required:!0,valid_types:"StructureData",info:"Structure of substrate lattice continuation."},{name:"dos_data",required:!1,valid_types:"XyData",info:"DOS data with finite imaginary part in the energy contour."},{name:"dos_data_interpol",required:!1,valid_types:"XyData",info:"interpolated DOS data onto the real axis."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"Given remote_data is not correct (needs to be a slab or decimation KKR calculation)"},{status:301,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:302,message:"The code you provided for voronoi does not use the plugin kkr.voro"},{status:303,message:"The voronoi step for the starting potential of the substrate failed."},{status:304,message:"The voronoi step for the starting potential of the decimation region failed."},{status:305,message:"The deci-out step (writeout of continuation GF) failed."}]},class:"aiida_kkr.workflows._decimation:kkr_decimation_wc"},"kkr.dos":{description:["Workchain a DOS calculation with KKR starting from the remoteData node","    of a previous calculation (either Voronoi or KKR).","","    :param wf_parameters: (Dict); Workchain specifications","    :param options: (Dict); specifications for the computer","    :param remote_data: (RemoteData), mandatory; from a KKR or Vornoi calculation","    :param kkr: (Code), mandatory; KKR code running the dos calculation","","    :return result_kkr_dos_wc: (Dict), Information of workflow results","        like Success, last result node, list with convergence behavior"],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost Code node used to run the DOS calculation."},{name:"remote_data",required:!0,valid_types:"RemoteData",info:"RemoteData node of the parent calculation."},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`Initial non-collinear angles for the magnetic moments. See KkrCalculation for details.
+`},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters of the bandstructure workflow (see output of kkr_bs_wc.get_wf_default() for more details)."}],outputs:[{name:"BS_Data",required:!0,valid_types:"ArrayData",info:""},{name:"results_wf",required:!0,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:161,message:"No remote_data was provided as Input"},{status:162,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:163,message:"calc_parameters given are not consistent! Hint: did you give an unknown keyword?"},{status:164,message:"calc_parameters not complete"},{status:165,message:"KKR Band Structure calculation failed"},{status:166,message:"No K-POINTS can be extracted from the structure data"},{status:167,message:"No K-POINTS can be extracted from the primtive structure data rather conventional structure data"},{status:168,message:"Input remote_data node neither output of a KKR/voronoi calculation nor of kkr_scf_wc workflow"}]},class:"aiida_kkr.workflows.bs:kkr_bs_wc"},"kkr.combine_imp":{description:["Workchain that combines 2 converged single-impurity calculations to a bigger impurity,","    reusing the preconverged potentials. This is useful, for example, to study co-doping.","","   Inputs:","    :param impurity1_output_node:(Dict), required, output node from singel impurity wc, and should be one of the","                                 following:","                                 * for `kkr_imp_wc`: single_imp_worlfow.outputs.workflow_info","                                 * for `kkr_imp_sub_wc`: single_imp_worlfow.outputs.workflow_info","                                 * for `KkrimpCalculation`: single_imp_worlfow.outputs.output_parameters","","    :param impurity2_output_node:(Dict), required, output node from second singel impurity wc, and should be one of","                                 the following:","                                 * for `kkr_imp_wc`: single_imp_worlfow.outputs.workflow_info","                                 * for `kkr_imp_sub_wc`: single_imp_worlfow.outputs.workflow_info","                                 * for `KkrimpCalculation`: single_imp_worlfow.outputs.output_parameters","    :offset_imp2:(Dict), required, offset of the second impurity with respect to the first impurity position.","                 e.g. {'index:0 or 1}, the replacement by the second impurity will take place at the same cell","                        or at the next nearest cell respectively.","","    :param scf.kkrimp: (Code), mandatory, KKRimp code needed to submit kkr_imp_wc","    :param scf.wf_parameters: (Dict), optional, KKRimp code needed to submit kkr_imp_sub_wc","    :param scf.options: (Dict), optional, computer options for kkr_imp_sub_wc","","    :param host_gf.kkr: (Code), optional, KKR code for submit kkr_flex_wc, needed if remote_data_gf is not given","    :param host_gf.options: (Dict), optional, computer options for kkr_flex_wc","    :param host_gf.params_kkr_overwrite: (Dict), optional, needed for kkr calculation for GF writeout","","    :param wf_parameters_overwrite: (Dict), optional, specifications for wf_parameters of kkr_imp_sub_wc as well","                                  as well as wf_parameters of kkr_flex_wc.","    :param gf_host_remote: (RemoteData), optional, remote folder of a previous kkrflex writeout step","                          calculations containing the flexfiles and will be used for combine host GF.","","   Returns:","    :return workflow_info: (Dict), Information of workflow results","    :return last_calc_output_parameters: (Dict), link to output parameters of the last called calculation of the","                                        scf kkr_imp_sub_wc.","    :return last_potential: (SingleFileData) link to last output potential of scf kkr_imp_sub_wc step.","    :return last_calc_remote: (RemoteData) link to remote data of last called calculation of the scf step.","    :return remote_data_gf: (RemoteData) link to GF_host_remote of outputs of kkr_flex_wc e.g. gf_writeou","                           step (only present of host GF was generated here).","    :return JijData: (ArrayData) Consists magnetic interaction data among the magnetic impurity atoms,","                    such as vector distance(rx, ry, rz) between atoms, spin interaction magnetude J,","                    Dzyaloshinskii-Moriya vector magnitude, and Dzyaloshinskii-Moriya vector component(Dx, Dy, Dz)","    :return JijInfo :(Dict) Consists description about the JijData."],spec:{inputs:[{name:"impurity1_output_node",required:!0,valid_types:"Dict",info:"\nOutput node of a single impurity calculation. This can be the output of either the `kkr_imp_wc`, `kkr_imp_sub_wc`\nworkflows or of an `KkrimpCalculation`.\n\nUse these output Dict nodes:\n  * for `kkr_imp_wc`: single_imp_workfow.outputs.workflow_info\n  * for `kkr_imp_sub_wc`: single_imp_workfow.outputs.workflow_info\n  * for `KkrimpCalculation`: single_imp_workfow.outputs.output_parameters\n"},{name:"impurity2_output_node",required:!0,valid_types:"Dict",info:"Output node of second single impurity calculation. See help string of `impurity1_output_node` for more details."},{name:"offset_imp2",required:!0,valid_types:"Dict",info:`Offset of the secon impurity with respect to the first impurity.
+Can be given either via the 'vector' or the 'index' keys in the dictionary.
+The 'vector' option allows to give the offset vector in cartesian units and
+the 'index' option allows to five the offset vector in units of the lattice
+vectors of the host system's structure.`},{name:"scf",required:!0,valid_types:"Data",info:""},{name:"gf_host_remote",required:!1,valid_types:"RemoteData, NoneType",info:`RemoteData node of pre-calculated host Green function (i.e. with kkr_flex_wc).
+If given then the writeout step of the host GF is omitted.`},{name:"host_gf",required:!1,valid_types:"Data",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"wf_parameters_overwrite",required:!1,valid_types:"Dict, NoneType",info:"To add or edit wf_parameters in scf namespace and add run optioins, if needed"}],outputs:[{name:"last_calc_output_parameters",required:!0,valid_types:"",info:""},{name:"last_calc_remote",required:!0,valid_types:"",info:""},{name:"last_potential",required:!0,valid_types:"",info:""},{name:"workflow_info",required:!0,valid_types:"",info:""},{name:"JijData",required:!1,valid_types:"",info:""},{name:"JijInfo",required:!1,valid_types:"",info:""},{name:"remote_data_gf",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:700,message:"The writeout of the host GF failed"},{status:800,message:"Impurity input is not a single impurity calculation."},{status:850,message:"i_neighbor_inplane needs to be positive and bigger than 0 for in-plane neighbors"},{status:900,message:"Host structures of impurity 1 and impurity 2 are not identical!"},{status:950,message:"The impurity calculations have different NSPIN values"},{status:999,message:"ERROR: take a look"}]},class:"aiida_kkr.workflows._combine_imps:combine_imps_wc"},"kkr.decimation":{description:["Workchain a decimation calculation with KKR starting from a thick slab (center potential should be bulk-like).","","    The workchain","     - creates the structure nodes of the substrate and decimation region from thick slab structure","     - creates starting potentials of the slab structure","     - runs auxiliary voronoi steps to get starting setup correctly for the KKR calculations","     - runs the deci-out step in serial","     - runs the decimation step","","     The workflow starts either from a converged thick film of from a previous decimation calculation (skips the structure and starting potential setup and the voronoi steps).","","     The workflow parameters input can be:","          {'nkz' : 30,   # number of k-points in z-direction for substrate","           'nprinc': 4,  # number of layer in principle layer","           'nplayer': 4, # number of principle layers (naez deci: nprinc*nplayer)","           'dosmode': False, # run DOS calculation","           'dos_params': {'emin_EF': -5.0, # EMIN-EF in eV","                          'emax_EF':  3.0, # EMAX-EF in eV","                          'nepts': 96,     # number of points in contour","                          'tempr': 100,    # smearing temperature","                          'kmesh': [50, 50, 50]}, # k-mesh used in dos calculation","           }","","    :param wf_parameters: Dict node with workchain parameters (see kkr_decimation_wc.get_wf_defaults())","    :param options: Dict node with specifications for the computer (used in decimation step only)","    :param remote_data: mandatory RemoteData node of either a parent slab or previous decimation calculation","    :param kkr: mandatory Code node with KKR code for running deci-out and decimation steps","    :param voronoi: Code node that is mandatory if starting from slab calculation. Is the voronoi code for auxiliary calculations","    :param kpoints: KpointsData node that triggers a band structure calculation. The kpoints specify the k-point path along which the bandstructure is computed with the qdos mode of KKRhost.","    :param calc_parameters: Dict node that contains KKR parameters which overwrites settings from the slab parent.","","    :returns structure_decimate: StructureData node of the structure of the decimation region.","    :returns structure_substrate: StructureData node of the structure of thesubstrate lattice continuation.","    :returns out_params_calc_deci_out: Dict node of the output parameters of the deci-out calculation.","    :returns out_params_calc_decimate: Dict node of the output parameters of the decimation calculation.","    :returns out_remote_calc_decimate: RemoteData node of the decimation calculation.","    :returns out_retrieved_calc_decimate: retrieved FolderData node of the decimation calculation.","    :returns dos_data: XyData node with the DOS data at finite imaginary part in the energy contour. Only present in DOS mode.","    :returns dos_data_interpol: XyData node with the interpolated DOS data onto the real axis. Only present in DOS mode."],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost code."},{name:"remote_data",required:!0,valid_types:"RemoteData",info:"Parent calculation (either previous decimation calculation, then voronoi steps are skipped or slab calculation)."},{name:"calc_parameters",required:!1,valid_types:"Dict, NoneType",info:"If given overwrites KKR parameters starting from slab params (can be used to run DOS for instance)."},{name:"calc_parameters_decimate",required:!1,valid_types:"Dict, NoneType",info:"Overwrite calculation parameters in the decimation step"},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"If given this triggers a bandstructure (i.e. qdos) calculation."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options used in the deicmation step (voronoi and deci-out steps run serially but use the walltime given here)."},{name:"options_deci_out",required:!1,valid_types:"Dict, NoneType",info:"Computer options used in the deci-out step (createion of decifile, if not provided, this step will run in serial)."},{name:"shapefun_deci_overwrite",required:!1,valid_types:"SinglefileData, NoneType",info:"Use a node that specifies the shapefun which is used instead of the voronoi output for the decimation step"},{name:"shapefun_substrate_overwrite",required:!1,valid_types:"SinglefileData, NoneType",info:"Use a node that specifies the shapefun which is used instead of the voronoi output for the deci-out step"},{name:"voronoi",required:!1,valid_types:"Code, NoneType",info:"Voronoi code. Only needed if remote_data is slab claculation and not a previous decimation run."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"parameters for decimation setup (used only if not started from previous decimation calculation)."}],outputs:[{name:"out_params_calc_deci_out",required:!0,valid_types:"Dict",info:"Output parameter node of deci-out calculation."},{name:"out_params_calc_decimate",required:!0,valid_types:"Dict",info:"Output parameter node of decimation calculation."},{name:"out_remote_calc_decimate",required:!0,valid_types:"RemoteData",info:"Remote folder of decimation calculation."},{name:"out_retrieved_calc_decimate",required:!0,valid_types:"FolderData",info:"Retrieved folder of decimation calculation."},{name:"structure_decimate",required:!0,valid_types:"StructureData",info:"Structure of decimation region."},{name:"structure_substrate",required:!0,valid_types:"StructureData",info:"Structure of substrate lattice continuation."},{name:"dos_data",required:!1,valid_types:"XyData",info:"DOS data with finite imaginary part in the energy contour."},{name:"dos_data_interpol",required:!1,valid_types:"XyData",info:"interpolated DOS data onto the real axis."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"Given remote_data is not correct (needs to be a slab or decimation KKR calculation)"},{status:301,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:302,message:"The code you provided for voronoi does not use the plugin kkr.voro"},{status:303,message:"The voronoi step for the starting potential of the substrate failed."},{status:304,message:"The voronoi step for the starting potential of the decimation region failed."},{status:305,message:"The deci-out step (writeout of continuation GF) failed."}]},class:"aiida_kkr.workflows._decimation:kkr_decimation_wc"},"kkr.dos":{description:["Workchain a DOS calculation with KKR starting from the remoteData node","    of a previous calculation (either Voronoi or KKR).","","    :param wf_parameters: (Dict); Workchain specifications","    :param options: (Dict); specifications for the computer","    :param remote_data: (RemoteData), mandatory; from a KKR or Vornoi calculation","    :param kkr: (Code), mandatory; KKR code running the dos calculation","","    :return result_kkr_dos_wc: (Dict), Information of workflow results","        like Success, last result node, list with convergence behavior"],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost Code node used to run the DOS calculation."},{name:"remote_data",required:!0,valid_types:"RemoteData",info:"RemoteData node of the parent calculation."},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`Initial non-collinear angles for the magnetic moments. See KkrCalculation for details.
             If this is found in the input potentially extracted nonco angles from the parent calulation are overwritten!`},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options used by the workflow."},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Overwrite some input parameters of the parent KKR calculation."},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:`
 Settings for running a LDA+U calculation. The Dict node should be of the form
     settings_LDAU = Dict(dict={'iatom=0':{
@@ -583,25 +617,43 @@ Settings for running a LDA+U calculation. The Dict node should be of the form
             `},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:""},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:`
             Workfunction specific parameters, controlling the behavior of the
             EOS workchain.
-            `}],outputs:[{name:"eos_results",required:!0,valid_types:"Dict",info:""},{name:"explicit_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"get_explicit_kpoints_path_parameters",required:!1,valid_types:"Dict",info:""},{name:"gs_structure",required:!1,valid_types:"StructureData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:221,message:"ERROR: inputs invalid"},{status:222,message:"ERROR: need at least 3 successful calculations"},{status:223,message:"ERROR: nsteps is smaller than 3, need at least three data points to do fitting"},{status:224,message:"given fitfunction name not valid"},{status:225,message:"ERROR: kkr_startpot was not successful. Check you inputs."}]},class:"aiida_kkr.workflows.eos:kkr_eos_wc"},"kkr.gf_writeout":{description:["Workchain of a kkr_flex calculation to calculate the Green function with","    KKR starting from the RemoteData node of a previous calculation (either Voronoi or KKR).","","    :param options: (Dict), Workchain specifications","    :param wf_parameters: (Dict), Workflow parameters that deviate from previous KKR RemoteData","    :param remote_data: (RemoteData), mandatory; from a converged KKR calculation","    :param kkr: (Code), mandatory; KKR code running the flexfile writeout","    :param impurity_info: Dict, mandatory: node specifying information","                          of the impurities in the system","","    :return workflow_info: (Dict), Information of workflow results","                            like success, last result node, list with convergence behavior","    :return GF_host_remote: (RemoteData), host GF of the system"],spec:{inputs:[{name:"impurity_info",required:!0,valid_types:"Dict",info:""},{name:"remote_data",required:!0,valid_types:"RemoteData",info:""},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:""},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Set some input parameters of the KKR calculation."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[{name:"GF_host_remote",required:!0,valid_types:"RemoteData",info:""},{name:"workflow_info",required:!0,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:101,message:"ERROR: the 'impurity_info' input Dict node could not be used"},{status:102,message:"ERROR: the code you provided for kkr does not use the plugin kkr.kkr"},{status:103,message:"ERROR: No remote_data was provided as Input"},{status:104,message:"ERROR: calc_parameters given are not consistent! Hint: did you give an unknown keyword?"},{status:105,message:"ERROR: calc_parameters misses keys"},{status:106,message:"ERROR: KKR calculation to write out kkrflex files unsuccessful"},{status:107,message:"ERROR: Could not extract value for Fermi level from parent calculation"}]},class:"aiida_kkr.workflows.gf_writeout:kkr_flex_wc"},"kkr.imp":{description:["Workchain of a kkrimp calculation starting either from scratch (with a structure","    and impurity_info node), or with a converged host potential and impurity","    startpotentials, ... to calculate the converged host-impurity potential of the system.","","    :param options: (Dict), Workchain specifications","    :param wf_parameters: (Dict), specifications for the kkr impurity workflow","    :param voro_aux_parameters: (Dict), specification for the auxiliary voronoi calculation for the impurity","    :param kkrimp: (Code), mandatory: KKRimp code converging the host-imp-potential","    :param kkr: (Code), mandatory: KKR code for calculation the host potential","    :param voronoi: (Code), mandatory: Voronoi code to generate the impurity startpot","    :param remote_data_gf: (RemoteData): remote folder of a previous kkrflex","                                         calculation containing the flexfiles ...","    :param remote_data_host: (RemoteData): remote folder of a converged KKR","                                           host calculation","","    :return workflow_info: (Dict), Information of workflow results","    :return last_calc_output_parameters: (Dict), output parameters of","                                         the last called calculation","    :return last_calc_info: (Dict), information of the last called calculation"],spec:{inputs:[{name:"gf_writeout",required:!0,valid_types:"Data",info:""},{name:"impurity_info",required:!0,valid_types:"Dict",info:"Information of the impurity like position in the unit cell, screening cluster, atom type."},{name:"kkrimp",required:!0,valid_types:"Code",info:"KKRimp code used to converge the impurity calculation"},{name:"scf",required:!0,valid_types:"Data",info:""},{name:"voronoi",required:!0,valid_types:"Code",info:"Voronoi code used to create the impurity starting potential."},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:"KKRhost code used to run GF writeout step."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Options for running the codes (walltime etc.)."},{name:"options_voronoi",required:!1,valid_types:"Dict, NoneType",info:"Options for running the Voronoi code (if differing from general `options` node)"},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Set some input parameters of the KKR calculation for the GF writeout step."},{name:"remote_data_gf",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of precomputed host Green function."},{name:"remote_data_gf_Efshift",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of precomputed host Green function with Fermi level shift (overwrite kkrflex_green and tmat files from first remote_data_gf node."},{name:"remote_data_host",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of the converged host calculation. Used to write out the host Green function."},{name:"startpot",required:!1,valid_types:"SinglefileData, NoneType",info:"Set starting potential (e.g. from preconverged calculation"},{name:"voro_aux_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the auxiliary voronoi starting potential workflow."},{name:"voro_params_overwrite",required:!1,valid_types:"Dict, NoneType",info:"If given, overwrite the some parameters used as input for auxiliary voronoi calculation of starting potential."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the KKRimp selfconsistency workflow."}],outputs:[{name:"last_calc_info",required:!0,valid_types:"Dict",info:""},{name:"last_calc_output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_data_gf",required:!0,valid_types:"RemoteData",info:""},{name:"workflow_info",required:!0,valid_types:"Dict",info:""},{name:"converged_potential",required:!1,valid_types:"SinglefileData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:141,message:"ERROR: one or more of the codes you provided do not use the necessary plugins: kkr.voro, kkr.kkr, kkr.kkrimp"},{status:142,message:"ERROR: since GF writeout step has to be conducted, 'kkrcode' is needed as an input"},{status:143,message:"ERROR: neither converged host remote nor GF writeout remote is given as an input. One of them is needed to proceed with this workflow!"},{status:144,message:"ERROR: sub-workflow for KKRimp convergence failed"},{status:145,message:"ERROR: sub-workflow Kkr_startpot failed (look for failure of voronoi calculation)."}]},class:"aiida_kkr.workflows.kkr_imp:kkr_imp_wc"},"kkr.imp_BdG":{description:["Workchain for one-shot BdG impurity DOS calculation from a converged normal state host calculation.","    1) Normal state impurity potential scf","    2) One-shot BdG DOS calcluation","        a) Writing out of the BdG kkrflex DOS files","        b) One-shot BdG impurity DOS","    The intermediate steps (1 & 2a) can be skipped by providing the corresponding nodes as inputs to the workflow.","","    inputs::","        :param options: (Dict), computer options","        :param impurity_info: (Dict), information about the impurity cluster","        :param voronoi: (Code), Voronoi code for creating the impurity starting potential","        :param kkr: (Code), KKR host code for the writing out kkrflex files","        :param kkrimp: (Code), KKR impurity code for the normal state impurity scf and BdG impurity DOS calculation","        :param BdG_settings: (Dict), set BdG parameters","","        :param imp_scf.startpot: (SinglefileData), converged impurity potential, skips the impurity scf calculation if provided","        :param imp_scf.wf_parameters: (Dict), parameters for the kkr impurity scf","        :param imp_scf.gf_writeout.params_kkr_overwrite: (Dict), set some input parameters of the KKR calculation for the GF writeout step of impurity scf workchain","        :param imp_scf.gf_writeout.options: (Dict), computer settings","        :param imp_scf.scf.params_overwrite: (Dict), set some input parameters of the KKR impurity scf","        :param imp_scf.options: (Dict), computer settings","        :param imp_scf.remote_data_host: (RemoteData), parent folder of converged host normal state KkrCalculation","","        :param dos.wf_parameters: (Dict), parameters for the DOS calculation","        :param dos.gf_dos_remote: (RemoteData), node of precomputed host GF for DOS energy contour","        :param dos.gf_writeout.params_kkr_overwrite: (Dict), set some input parameters of the KKR calculation for the GF writeout step of imßpurity dos workchain","        :param dos.gf_writeout.host_remote: (RemoteData), parent folder of kkrflex writeout step for DOS calculation","        :param dos.gf_writeout.kkr: (Code), KKR code for writing out of kkrflex files for impurity DOS calculation","        :param dos.gf_writeout.options: (Dict), computer settings","        :param dos.options: (Dict), computer settings","","    returns::","        :return workflow_info: (Dict), Information on workflow results","        :return output_parameters: (Dict), output parameters of the workflow","        :return dos_data: (XyData), impurity DOS data output node","        :return dos_data_interpol: (XyData), interpolated DOS data output node","        :return impurity_potential: (SinglefileData), converged normal state impurity potential node","        :return gf_host_BdG: (RemoteData), kkrflex writeout step files of DOS calculation"],spec:{inputs:[{name:"BdG_scf",required:!0,valid_types:"Data",info:""},{name:"dos",required:!0,valid_types:"Data",info:""},{name:"imp_scf",required:!0,valid_types:"Data",info:""},{name:"kkrimp",required:!0,valid_types:"Code",info:"KKRimp code used to converge the impurity calculation"},{name:"BdG_settings",required:!1,valid_types:"Dict",info:"Define BdG parameters"},{name:"calc_DOS",required:!1,valid_types:"Bool, NoneType",info:"Set this to TRUE to calculate DOS"},{name:"impurity_info",required:!1,valid_types:"Dict, NoneType",info:"Information of the impurity like position in the unit cell, screening cluster, atom type."},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:"KKRhost code, needed to run the KkrCalculation"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options (walltime etc.) passed onto KkrCalculation, fall back to settings from parent calculation if not given"},{name:"voronoi",required:!1,valid_types:"Code, NoneType",info:"Voronoi code used to create the impurity starting potential."}],outputs:[{name:"impurity_potential",required:!0,valid_types:"SinglefileData",info:""},{name:"dos_data",required:!1,valid_types:"XyData",info:""},{name:"dos_data_interpol",required:!1,valid_types:"XyData",info:""},{name:"gf_host_BdG",required:!1,valid_types:"RemoteData",info:""},{name:"output_parameters",required:!1,valid_types:"Dict",info:""},{name:"workflow_info",required:!1,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:101,message:"The code you provided for kkrimp does not use the plugin kkr.kkrimp"},{status:102,message:"The code you provided for voronoi does not use the plugin kkr.voronoi"},{status:200,message:"Parent calculation is not valid"}]},class:"aiida_kkr.workflows.imp_BdG:kkrimp_BdG_wc"},"kkr.imp_dos":{description:["Workchain of a DOS calculation for an impurity system starting from a","    converged impurity calculation or workflow","","    :param options: (Dict), computer options","    :param wf_parameters: (Dict), specifications for the DOS","    :param kkr: (Code), mandatory: KKR code for gf_writeout step","    :param kkrimp: (Code), mandatory: KKRimp code for DOS calculation","    :param imp_host_pot: (SinglefileData), mandatory: impurity startpotential","","    :return workflow_info: (Dict), Information on workflow results","    :return last_calc_output_parameters: (Dict), output parameters of","                                         the last called calculation","    :return last_calc_info: (Dict), information of the last called calculation"],spec:{inputs:[{name:"BdG",required:!0,valid_types:"Data",info:""},{name:"gf_writeout",required:!0,valid_types:"Data",info:""},{name:"kkrimp",required:!0,valid_types:"Code",info:"KKRimp code, always needed."},{name:"gf_dos_remote",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of precomputed host GF for DOS energy contour."},{name:"host_remote",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of the (converged) host calculation."},{name:"imp_pot_sfd",required:!1,valid_types:"SinglefileData, NoneType",info:"impurity potential single file data. Needs also impurity_info node."},{name:"impurity_info",required:!1,valid_types:"Dict, NoneType",info:"impurity info node that specifies the relation between imp_pot_sfd to the host system. Mandatory if imp_pot_sfd is given."},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`
+            `}],outputs:[{name:"eos_results",required:!0,valid_types:"Dict",info:""},{name:"explicit_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"get_explicit_kpoints_path_parameters",required:!1,valid_types:"Dict",info:""},{name:"gs_structure",required:!1,valid_types:"StructureData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:221,message:"ERROR: inputs invalid"},{status:222,message:"ERROR: need at least 3 successful calculations"},{status:223,message:"ERROR: nsteps is smaller than 3, need at least three data points to do fitting"},{status:224,message:"given fitfunction name not valid"},{status:225,message:"ERROR: kkr_startpot was not successful. Check you inputs."}]},class:"aiida_kkr.workflows.eos:kkr_eos_wc"},"kkr.gf_writeout":{description:["Workchain of a kkr_flex calculation to calculate the Green function with","    KKR starting from the RemoteData node of a previous calculation (either Voronoi or KKR).","","    :param options: (Dict), Workchain specifications","    :param wf_parameters: (Dict), Workflow parameters that deviate from previous KKR RemoteData","    :param remote_data: (RemoteData), mandatory; from a converged KKR calculation","    :param kkr: (Code), mandatory; KKR code running the flexfile writeout","    :param impurity_info: Dict, mandatory: node specifying information","                          of the impurities in the system","","    :return workflow_info: (Dict), Information of workflow results","                            like success, last result node, list with convergence behavior","    :return GF_host_remote: (RemoteData), host GF of the system"],spec:{inputs:[{name:"impurity_info",required:!0,valid_types:"Dict",info:""},{name:"remote_data",required:!0,valid_types:"RemoteData",info:""},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:""},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Set some input parameters of the KKR calculation."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[{name:"GF_host_remote",required:!0,valid_types:"RemoteData",info:""},{name:"workflow_info",required:!0,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:101,message:"ERROR: the 'impurity_info' input Dict node could not be used"},{status:102,message:"ERROR: the code you provided for kkr does not use the plugin kkr.kkr"},{status:103,message:"ERROR: No remote_data was provided as Input"},{status:104,message:"ERROR: calc_parameters given are not consistent! Hint: did you give an unknown keyword?"},{status:105,message:"ERROR: calc_parameters misses keys"},{status:106,message:"ERROR: KKR calculation to write out kkrflex files unsuccessful"},{status:107,message:"ERROR: Could not extract value for Fermi level from parent calculation"}]},class:"aiida_kkr.workflows.gf_writeout:kkr_flex_wc"},"kkr.imp":{description:["Workchain of a kkrimp calculation starting either from scratch (with a structure","    and impurity_info node), or with a converged host potential and impurity","    startpotentials, ... to calculate the converged host-impurity potential of the system.","","    :param options: (Dict), Workchain specifications","    :param wf_parameters: (Dict), specifications for the kkr impurity workflow","    :param voro_aux_parameters: (Dict), specification for the auxiliary voronoi calculation for the impurity","    :param kkrimp: (Code), mandatory: KKRimp code converging the host-imp-potential","    :param kkr: (Code), mandatory: KKR code for calculation the host potential","    :param voronoi: (Code), mandatory: Voronoi code to generate the impurity startpot","    :param remote_data_gf: (RemoteData): remote folder of a previous kkrflex","                                         calculation containing the flexfiles ...","    :param remote_data_host: (RemoteData): remote folder of a converged KKR","                                           host calculation","","    :return workflow_info: (Dict), Information of workflow results","    :return last_calc_output_parameters: (Dict), output parameters of","                                         the last called calculation","    :return last_calc_info: (Dict), information of the last called calculation"],spec:{inputs:[{name:"gf_writeout",required:!0,valid_types:"Data",info:""},{name:"impurity_info",required:!0,valid_types:"Dict",info:"Information of the impurity like position in the unit cell, screening cluster, atom type."},{name:"kkrimp",required:!0,valid_types:"Code",info:"KKRimp code used to converge the impurity calculation"},{name:"scf",required:!0,valid_types:"Data",info:""},{name:"voronoi",required:!0,valid_types:"Code",info:"Voronoi code used to create the impurity starting potential."},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:"KKRhost code used to run GF writeout step."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Options for running the codes (walltime etc.)."},{name:"options_voronoi",required:!1,valid_types:"Dict, NoneType",info:"Options for running the Voronoi code (if differing from general `options` node)"},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Set some input parameters of the KKR calculation for the GF writeout step."},{name:"remote_data_gf",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of precomputed host Green function."},{name:"remote_data_gf_Efshift",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of precomputed host Green function with Fermi level shift (overwrite kkrflex_green and tmat files from first remote_data_gf node."},{name:"remote_data_host",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of the converged host calculation. Used to write out the host Green function."},{name:"startpot",required:!1,valid_types:"SinglefileData, NoneType",info:"Set starting potential (e.g. from preconverged calculation"},{name:"voro_aux_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the auxiliary voronoi starting potential workflow."},{name:"voro_params_overwrite",required:!1,valid_types:"Dict, NoneType",info:"If given, overwrite the some parameters used as input for auxiliary voronoi calculation of starting potential."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the KKRimp selfconsistency workflow."}],outputs:[{name:"last_calc_info",required:!0,valid_types:"Dict",info:""},{name:"last_calc_output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_data_gf",required:!0,valid_types:"RemoteData",info:""},{name:"workflow_info",required:!0,valid_types:"Dict",info:""},{name:"converged_potential",required:!1,valid_types:"SinglefileData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:141,message:"ERROR: one or more of the codes you provided do not use the necessary plugins: kkr.voro, kkr.kkr, kkr.kkrimp"},{status:142,message:"ERROR: since GF writeout step has to be conducted, 'kkrcode' is needed as an input"},{status:143,message:"ERROR: neither converged host remote nor GF writeout remote is given as an input. One of them is needed to proceed with this workflow!"},{status:144,message:"ERROR: sub-workflow for KKRimp convergence failed"},{status:145,message:"ERROR: sub-workflow Kkr_startpot failed (look for failure of voronoi calculation)."}]},class:"aiida_kkr.workflows.kkr_imp:kkr_imp_wc"},"kkr.imp_BdG":{description:["Workchain for one-shot BdG impurity DOS calculation from a converged normal state host calculation.","    1) Normal state impurity potential scf","    2) One-shot BdG DOS calcluation","        a) Writing out of the BdG kkrflex DOS files","        b) One-shot BdG impurity DOS","    The intermediate steps (1 & 2a) can be skipped by providing the corresponding nodes as inputs to the workflow.","","    inputs::","        :param options: (Dict), computer options","        :param impurity_info: (Dict), information about the impurity cluster","        :param voronoi: (Code), Voronoi code for creating the impurity starting potential","        :param kkr: (Code), KKR host code for the writing out kkrflex files","        :param kkrimp: (Code), KKR impurity code for the normal state impurity scf and BdG impurity DOS calculation","        :param BdG_settings: (Dict), set BdG parameters","        :param imp_scf.startpot: (SinglefileData), pre-converged impurity potential used to start the impurity scf calculation","        :param imp_scf.converged_potential: (SinglefileData), converged impurity potential, skips the impurity scf calculation if provided","        :param imp_scf.wf_parameters: (Dict), parameters for the kkr impurity scf","        :param imp_scf.gf_writeout.params_kkr_overwrite: (Dict), set some input parameters of the KKR calculation for the GF writeout step of impurity scf workchain","        :param imp_scf.gf_writeout.options: (Dict), computer settings","        :param imp_scf.scf.params_overwrite: (Dict), set some input parameters of the KKR impurity scf","        :param imp_scf.options: (Dict), computer settings","        :param imp_scf.remote_data_host: (RemoteData), parent folder of converged host normal state KkrCalculation","","        :param dos.wf_parameters: (Dict), parameters for the DOS calculation","        :param dos.gf_dos_remote: (RemoteData), node of precomputed host GF for DOS energy contour","        :param dos.gf_writeout.params_kkr_overwrite: (Dict), set some input parameters of the KKR calculation for the GF writeout step of imßpurity dos workchain","        :param dos.gf_writeout.host_remote: (RemoteData), parent folder of kkrflex writeout step for DOS calculation","        :param dos.gf_writeout.kkr: (Code), KKR code for writing out of kkrflex files for impurity DOS calculation","        :param dos.gf_writeout.options: (Dict), computer settings","        :param dos.options: (Dict), computer settings","","    returns::","        :return workflow_info: (Dict), Information on workflow results","        :return output_parameters: (Dict), output parameters of the workflow","        :return dos_data: (XyData), impurity DOS data output node","        :return dos_data_interpol: (XyData), interpolated DOS data output node","        :return impurity_potential: (SinglefileData), converged normal state impurity potential node","        :return gf_host_BdG: (RemoteData), kkrflex writeout step files of DOS calculation"],spec:{inputs:[{name:"BdG_scf",required:!0,valid_types:"Data",info:""},{name:"dos",required:!0,valid_types:"Data",info:""},{name:"imp_scf",required:!0,valid_types:"Data",info:""},{name:"kkrimp",required:!0,valid_types:"Code",info:"KKRimp code used to converge the impurity calculation"},{name:"BdG_settings",required:!1,valid_types:"Dict",info:"Define BdG parameters"},{name:"calc_DOS",required:!1,valid_types:"Bool, NoneType",info:"Set this to TRUE to calculate DOS"},{name:"impurity_info",required:!1,valid_types:"Dict, NoneType",info:"Information of the impurity like position in the unit cell, screening cluster, atom type."},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:"KKRhost code, needed to run the KkrCalculation"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options (walltime etc.) passed onto KkrCalculation, fall back to settings from parent calculation if not given"},{name:"voronoi",required:!1,valid_types:"Code, NoneType",info:"Voronoi code used to create the impurity starting potential."}],outputs:[{name:"impurity_potential",required:!0,valid_types:"SinglefileData",info:""},{name:"dos_data",required:!1,valid_types:"XyData",info:""},{name:"dos_data_interpol",required:!1,valid_types:"XyData",info:""},{name:"dos_data_lm",required:!1,valid_types:"XyData",info:""},{name:"dos_data_lm_interpol",required:!1,valid_types:"XyData",info:""},{name:"gf_host_BdG",required:!1,valid_types:"RemoteData",info:""},{name:"output_parameters",required:!1,valid_types:"Dict",info:""},{name:"workflow_info",required:!1,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:101,message:"The code you provided for kkrimp does not use the plugin kkr.kkrimp"},{status:102,message:"The code you provided for voronoi does not use the plugin kkr.voronoi"},{status:200,message:"Parent calculation is not valid"}]},class:"aiida_kkr.workflows.imp_BdG:kkrimp_BdG_wc"},"kkr.imp_dos":{description:["Workchain of a DOS calculation for an impurity system starting from a","    converged impurity calculation or workflow","","    :param options: (Dict), computer options","    :param wf_parameters: (Dict), specifications for the DOS","    :param kkr: (Code), mandatory: KKR code for gf_writeout step","    :param kkrimp: (Code), mandatory: KKRimp code for DOS calculation","    :param imp_host_pot: (SinglefileData), mandatory: impurity startpotential","","    :return workflow_info: (Dict), Information on workflow results","    :return last_calc_output_parameters: (Dict), output parameters of","                                         the last called calculation","    :return last_calc_info: (Dict), information of the last called calculation"],spec:{inputs:[{name:"BdG",required:!0,valid_types:"Data",info:""},{name:"gf_writeout",required:!0,valid_types:"Data",info:""},{name:"kkrimp",required:!0,valid_types:"Code",info:"KKRimp code, always needed."},{name:"gf_dos_remote",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of precomputed host GF for DOS energy contour."},{name:"host_remote",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of the (converged) host calculation."},{name:"imp_pot_sfd",required:!1,valid_types:"SinglefileData, NoneType",info:"impurity potential single file data. Needs also impurity_info node."},{name:"impurity_info",required:!1,valid_types:"Dict, NoneType",info:"impurity info node that specifies the relation between imp_pot_sfd to the host system. Mandatory if imp_pot_sfd is given."},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`
 Initial non-collinear angles for the magnetic moments of the impurities. These values will be written into the \`kkrflex_angle\` input file of KKRimp.
 The Dict node should be of the form
-    initial_noco_angles = Dict(dict={
+    initial_noco_angles = Dict({
         'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)
         'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)
         'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)
     })
-    Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.
-`},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:"KKRhost code, needed if gf_dos_remote is not given."},{name:"kkrimp_remote",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of previous (converged) KKRimp calculation."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options (resources, quene name, etc.)."},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Set some input parameters of the KKR calculation."},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:"Settings for LDA+U run (see KkrimpCalculation for details)."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"DOS workflow parameters (energy range, etc.)."}],outputs:[{name:"dos_data",required:!0,valid_types:"XyData",info:""},{name:"dos_data_interpol",required:!0,valid_types:"XyData",info:""},{name:"last_calc_info",required:!0,valid_types:"Dict",info:""},{name:"last_calc_output_parameters",required:!0,valid_types:"Dict",info:""},{name:"workflow_info",required:!0,valid_types:"Dict",info:""},{name:"dos_data_interpol_lm",required:!1,valid_types:"XyData",info:""},{name:"dos_data_lm",required:!1,valid_types:"XyData",info:""},{name:"gf_dos_remote",required:!1,valid_types:"XyData",info:"RemoteData node of the computed host GF."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:220,message:"Unknown problem detected."},{status:221,message:"Unable to find the parent remote_data node that led to the input impurity calculation. You need to specify `host_remote` and `impurity_info` nodes."},{status:222,message:"The gf_writeout workflow was not succesful, cannot continue."},{status:223,message:"The input nodes `imp_pot_sfd` and `kkrimp_remote` are given but are mutually exclusive"},{status:224,message:"KKRhost code node (`inputs.kkr`) is missing if gf_dos_remote is not given."},{status:225,message:"`host_remote` node is missing if gf_dos_remote is not given."},{status:226,message:"KKRimp sub-workflow failed."}]},class:"aiida_kkr.workflows.kkr_imp_dos:kkr_imp_dos_wc"},"kkr.imp_sub":{description:["Workchain of a kkrimp self consistency calculation starting from the","    host-impurity potential of the system. (Not the entire kkr_imp workflow!)","","    :param options: (Dict), Workchain specifications","    :param wf_parameters: (Dict), specifications for the calculation","    :param host_imp_startpot: (RemoteData), mandatory; input host-impurity potential","    :param kkrimp: (Code), mandatory; KKRimp code converging the host-imp-potential","    :param remote_data: (RemoteData), mandatory; remote folder of a previous","                           kkrflex calculation containing the flexfiles ...","    :param kkrimp_remote: (RemoteData), remote folder of a previous kkrimp calculation","    :param impurity_info: (Dict), Parameter node with information","                          about the impurity cluster","","    :return workflow_info: (Dict), Information of workflow results","                                   like success, last result node, list with","                                   convergence behavior","    :return host_imp_pot: (SinglefileData), output potential of the sytem"],spec:{inputs:[{name:"kkrimp",required:!0,valid_types:"Code",info:""},{name:"host_imp_startpot",required:!1,valid_types:"SinglefileData, NoneType",info:""},{name:"impurity_info",required:!1,valid_types:"Dict, NoneType",info:""},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`
+
+Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.
+`},{name:"kkr",required:!1,valid_types:"Code, NoneType",info:"KKRhost code, needed if gf_dos_remote is not given."},{name:"kkrimp_remote",required:!1,valid_types:"RemoteData, NoneType",info:"RemoteData node of previous (converged) KKRimp calculation."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options (resources, quene name, etc.)."},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Set some input parameters of the KKR calculation."},{name:"rimpshift",required:!1,valid_types:"Dict, NoneType",info:`
+Shift for atoms in the impurity cluster used in U-transformation.
+
+The Dict node should be of the form
+    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})
+where the shifts are given in atomic units (i.e. the internal KKR units).
+
+Note: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.
+`},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:"Settings for LDA+U run (see KkrimpCalculation for details)."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"DOS workflow parameters (energy range, etc.)."}],outputs:[{name:"dos_data",required:!0,valid_types:"XyData",info:""},{name:"last_calc_info",required:!0,valid_types:"Dict",info:""},{name:"last_calc_output_parameters",required:!0,valid_types:"Dict",info:""},{name:"workflow_info",required:!0,valid_types:"Dict",info:""},{name:"dos_data_interpol",required:!1,valid_types:"XyData",info:""},{name:"dos_data_interpol_lm",required:!1,valid_types:"XyData",info:""},{name:"dos_data_lm",required:!1,valid_types:"XyData",info:""},{name:"gf_dos_remote",required:!1,valid_types:"RemoteData",info:"RemoteData node of the computed host GF."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:220,message:"Unknown problem detected."},{status:221,message:"Unable to find the parent remote_data node that led to the input impurity calculation. You need to specify `host_remote` and `impurity_info` nodes."},{status:222,message:"The gf_writeout workflow was not succesful, cannot continue."},{status:223,message:"The input nodes `imp_pot_sfd` and `kkrimp_remote` are given but are mutually exclusive"},{status:224,message:"KKRhost code node (`inputs.kkr`) is missing if gf_dos_remote is not given."},{status:225,message:"`host_remote` node is missing if gf_dos_remote is not given."},{status:226,message:"KKRimp sub-workflow failed."}]},class:"aiida_kkr.workflows.kkr_imp_dos:kkr_imp_dos_wc"},"kkr.imp_sub":{description:["Workchain of a kkrimp self consistency calculation starting from the","    host-impurity potential of the system. (Not the entire kkr_imp workflow!)","","    :param options: (Dict), Workchain specifications","    :param wf_parameters: (Dict), specifications for the calculation","    :param host_imp_startpot: (RemoteData), mandatory; input host-impurity potential","    :param kkrimp: (Code), mandatory; KKRimp code converging the host-imp-potential","    :param remote_data: (RemoteData), mandatory; remote folder of a previous","                           kkrflex calculation containing the flexfiles ...","    :param kkrimp_remote: (RemoteData), remote folder of a previous kkrimp calculation","    :param impurity_info: (Dict), Parameter node with information","                          about the impurity cluster","","    :return workflow_info: (Dict), Information of workflow results","                                   like success, last result node, list with","                                   convergence behavior","    :return host_imp_pot: (SinglefileData), output potential of the sytem"],spec:{inputs:[{name:"kkrimp",required:!0,valid_types:"Code",info:""},{name:"host_imp_startpot",required:!1,valid_types:"SinglefileData, NoneType",info:""},{name:"impurity_info",required:!1,valid_types:"Dict, NoneType",info:""},{name:"initial_noco_angles",required:!1,valid_types:"Dict, NoneType",info:`
 Initial non-collinear angles for the magnetic moments of the impurities. These values will be written into the \`kkrflex_angle\` input file of KKRimp.
 The Dict node should be of the form
-    initial_noco_angles = Dict(dict={
+    initial_noco_angles = Dict({
         'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)
         'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)
         'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)
     })
-    Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.
-`},{name:"kkrimp_remote",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:""},{name:"params_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Dict of parameters that are given to the KKRimpCalculation. Overwrites automatically set values!"},{name:"remote_data",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"remote_data_Efshift",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:"LDA+U settings. See KKRimpCalculation for details."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[{name:"workflow_info",required:!0,valid_types:"Dict",info:""},{name:"host_imp_pot",required:!1,valid_types:"SinglefileData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:121,message:"ERROR: Not both host-impurity potential and GF remote found in the inputs. Provide either both of them or a RemoteData from a previous kkrimp calculation."},{status:122,message:"ERROR: The code you provided for KKRimp does not use the plugin kkr.kkrimp"},{status:123,message:"ERROR: Unable to extract parent paremeter node of input remote folder"},{status:124,message:"ERROR: No calculation parameters provided"},{status:125,message:`ERROR: Last KKRcalc in SUBMISSIONFAILED state!
+
+Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.
+`},{name:"kkrimp_remote",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:""},{name:"params_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Dict of parameters that are given to the KKRimpCalculation. Overwrites automatically set values!"},{name:"remote_data",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"remote_data_Efshift",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"rimpshift",required:!1,valid_types:"Dict, NoneType",info:`
+Shift for atoms in the impurity cluster used in U-transformation.
+
+The Dict node should be of the form
+    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})
+where the shifts are given in atomic units (i.e. the internal KKR units).
+
+Note: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.
+`},{name:"settings_LDAU",required:!1,valid_types:"Dict, NoneType",info:"LDA+U settings. See KKRimpCalculation for details."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[{name:"workflow_info",required:!0,valid_types:"Dict",info:""},{name:"host_imp_pot",required:!1,valid_types:"SinglefileData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:121,message:"ERROR: Not both host-impurity potential and GF remote found in the inputs. Provide either both of them or a RemoteData from a previous kkrimp calculation."},{status:122,message:"ERROR: The code you provided for KKRimp does not use the plugin kkr.kkrimp"},{status:123,message:"ERROR: Unable to extract parent paremeter node of input remote folder"},{status:124,message:"ERROR: No calculation parameters provided"},{status:125,message:`ERROR: Last KKRcalc in SUBMISSIONFAILED state!
 stopping now`},{status:126,message:"ERROR: Maximal number of KKR restarts reached. Exiting now!"},{status:127,message:"ERROR: Last_remote could not be set to a previous succesful calculation"},{status:128,message:"ERROR: There are still missing calculation parameters"},{status:129,message:"ERROR: Parameters could not be updated"},{status:130,message:"ERROR: Last calculation is not in finished state"},{status:131,message:"The input `remote_data` node has no valid calculation parent."},{status:132,message:"The parent calculation of the input `remote_data` node was not succesful."},{status:133,message:"ERROR: Last calculation does not have an output potential."}]},class:"aiida_kkr.workflows.kkr_imp_sub:kkr_imp_sub_wc"},"kkr.jij":{description:["Workchain for calculation of exchange coupling constants Jij and Dij if parent calculation used the SOC solver.","","    inputs::","","        :param wf_parameters: optional Dict node of workchain specifications, contains settings like Jij radius cutoff,","                              selection of sites for i and j and numerical cutoffs. None values in the accuracy sub-dict","                              means that values from parent calculation are coptied.","        :param remote_data: mandatory RemoteData node of parent (i.e. converged) KkrCalculation","        :param kkr: optional Code for KKRhost executable (if not given the same as in the parent calculation is used)","        :param options: optional Dict computer options like scheduler command or parallelization","","    returns::","","        :return jij_data: ArrayData with the arrays 'Jij_expanded' (Table of all Jij and Dij pairs) and 'positions_expanded' (positions of all ij pairs)","        :return structure_jij_sites: StructureData"],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost code, needed to run the Jij KkrCalculation"},{name:"remote_data",required:!0,valid_types:"RemoteData",info:"Parent folder of previously converged KkrCalculation"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Computer options (walltime etc.) passed onto KkrCalculation, fall back to settings from parent calculation if not given"},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Overwrite some input parameters of the parent KKR calculation."},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters of the bandstructure workflow (see output of kkr_bs_wc.get_wf_default() for more details)."}],outputs:[{name:"jij_data",required:!0,valid_types:"ArrayData",info:""},{name:"results_wf",required:!0,valid_types:"Dict",info:""},{name:"structure_jij_sites",required:!0,valid_types:"StructureData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:160,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:161,message:"Parent calculation is not valid"},{status:162,message:"KKR Band Structure calculation failed"},{status:163,message:"Parsing of Jij calculations failed"}]},class:"aiida_kkr.workflows.jijs:kkr_jij_wc"},"kkr.scf":{description:["Workchain for converging a KKR calculation (SCF).","","    It converges the charge potential.","    Two paths are possible:","","    (1) Start from a structure and run a voronoi calculation first,","    optional with calc_parameters","    (2) Start from an existing Voronoi or KKR calculation, with a remoteData","","    :param wf_parameters: (Dict), Workchain Specifications","    :param options: (Dict); specifications for the computer","    :param structure: (StructureData), Crystal structure","    :param calc_parameters: (Dict), Voronoi/Kkr Parameters","    :param remote_data: (RemoteData), from a KKR, or Voronoi calculation","    :param voronoi: (Code)","    :param kkr: (Code)","","    :return output_kkr_scf_wc_para: (Dict), Information of workflow results","        like Success, last result node, list with convergence behavior","","    minimum input example:","    1. Code1, Code2, Structure, (Parameters), (wf_parameters)","    2. Code2, remote_data, (Parameters), (wf_parameters)","","    maximum input example:","    1. Code1, Code2, Structure, Parameters","        wf_parameters: {'queue_name' : String,",`                        'resources' : dict({"num_machines": int, "num_mpiprocs_per_machine" : int})`,"                        'walltime' : int}","    2. Code2, (remote-data), wf_parameters as in 1.","","    Hints:","    1. This workflow does not work with local codes!"],spec:{inputs:[{name:"kkr",required:!0,valid_types:"Code",info:"KKRhost code node which will run the KkrCalculations"},{name:"calc_parameters",required:!1,valid_types:"Dict, NoneType",info:`
             KKR-specific calculation parameters (LMAX etc.),
             usually set up with the help of the \`kkrparams\` class.
@@ -611,7 +663,7 @@ stopping now`},{status:126,message:"ERROR: Maximal number of KKR restarts reache
             `},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:`
             Computer settings used by the calculations in the workflow
             (see also help string of wf_parameters).
-            `},{name:"remote_data",required:!1,valid_types:"RemoteData, NoneType",info:`
+            `},{name:"params_kkr_overwrite",required:!1,valid_types:"Dict, NoneType",info:"Set some input parameters of the KKR calculation."},{name:"remote_data",required:!1,valid_types:"RemoteData, NoneType",info:`
             RemoteFolder node of a preconverged calculation.
             Can be used as a starting point to skip the Voronoi step.
             `},{name:"startpot_overwrite",required:!1,valid_types:"SinglefileData, NoneType",info:`
@@ -644,7 +696,7 @@ stopping now`},{status:126,message:"ERROR: Maximal number of KKR restarts reache
             not needed if parent_KKR is given (typically used to increase the
             lmax but use the output potential of the parent_KKR as starting
             potential).
-            `},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters that control the behavior of the workflow"}],outputs:[{name:"results_vorostart_wc",required:!0,valid_types:"Dict",info:""},{name:"last_doscal_dosdata",required:!1,valid_types:"XyData",info:""},{name:"last_doscal_dosdata_interpol",required:!1,valid_types:"XyData",info:""},{name:"last_doscal_results",required:!1,valid_types:"Dict",info:""},{name:"last_params_voronoi",required:!1,valid_types:"Dict",info:""},{name:"last_voronoi_remote",required:!1,valid_types:"RemoteData",info:""},{name:"last_voronoi_results",required:!1,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:202,message:"The code you provided for voronoi does not use the plugin kkr.voro"},{status:203,message:"Voronoi calculation unsuccessful. Check inputs"},{status:204,message:"Voronoi calculation unsuccessful. Check inputs."},{status:205,message:"Voronoi calculation unsuccessful. Structure inconsistent. Maybe you need empty spheres?"},{status:206,message:"DOS run unsuccessful. Check inputs."},{status:207,message:"Can only take either structure or parent_KKR as input."},{status:208,message:"Need either structure or parent_KKR as input."}]},class:"aiida_kkr.workflows.voro_start:kkr_startpot_wc"}},console_scripts:{"aiida-kkr":"aiida_kkr.cmdline:cmd_root"}},commits_count:2,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (beta) does not match development_status in metadata (stable)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:5},{colorclass:"brown",text:"Parsers",count:5},{colorclass:"red",text:"Data",count:1},{colorclass:"green",text:"Workflows",count:12},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install aiida-kkr",is_installable:"True"},"aiida-lammps":{code_home:"https://github.com/aiidaplugins/aiida-lammps",development_status:"beta",entry_point_prefix:"lammps",pip_url:"git+https://github.com/aiidaplugins/aiida-lammps",name:"aiida-lammps",package_name:"aiida_lammps",hosted_on:"github.com",metadata:{classifiers:["Development Status :: 4 - Beta","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics","Framework :: AiiDA"],author:"Chris Sewell",author_email:"chrisj_sewell@hotmail.com"},aiida_version:"~=2.3",entry_points:{"aiida.calculations":{"lammps.base":{description:["A basic plugin for performing calculations in ``LAMMPS`` using aiida.","","    The plugin will take the input parameters validate them against a schema","    and then use them to generate the ``LAMMPS`` input file. The input file","    is generated depending on the parameters provided, the type of potential,","    the input structure and whether or not a restart file is provided."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Parameters that control the input script generated for the ``LAMMPS`` calculation"},{name:"potential",required:!0,valid_types:"LammpsPotentialData",info:"Potential used in the ``LAMMPS`` calculation"},{name:"structure",required:!0,valid_types:"StructureData",info:"Structure used in the ``LAMMPS`` calculation"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"input_restartfile",required:!1,valid_types:"SinglefileData, NoneType",info:"Input restartfile to continue from a previous ``LAMMPS`` calculation"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"An optional working directory of a previously completed calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings that control the ``LAMMPS`` calculation"}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results",required:!0,valid_types:"Dict",info:"The data extracted from the lammps output file"},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"time_dependent_computes",required:!0,valid_types:"ArrayData",info:"The data with the time dependent computes parsed from the lammps.out"},{name:"trajectories",required:!0,valid_types:"LammpsTrajectory",info:"The data extracted from the lammps trajectory file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"restartfile",required:!1,valid_types:"SinglefileData",info:"The restartfile of a ``LAMMPS`` calculation"},{name:"structure",required:!1,valid_types:"StructureData",info:"The output structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"the retrieved folder data node could not be accessed."},{status:302,message:"the stdout output file was not found"},{status:303,message:"the stderr output file was not found"},{status:304,message:"the output file is missing, it is possible that LAMMPS never ran"},{status:305,message:"the file with the lammps log was not found"},{status:306,message:"the file with the final variables was not found"},{status:307,message:"the file with the trajectories was not found"},{status:308,message:"the file with the restart information was not found"},{status:309,message:"The parser detected the lammps error :{error}"},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:401,message:"The energy tolerance was not reached at minimization."},{status:402,message:"The force tolerance was not reached at minimization."},{status:1001,message:"error parsing the output file has failed."},{status:1002,message:"error parsing the final variable file has failed."}]},class:"aiida_lammps.calculations.base:LammpsBaseCalculation"},"lammps.raw":{description:["Plugin with minimal interface to run LAMMPS."],spec:{inputs:[{name:"script",required:!0,valid_types:"SinglefileData",info:"Complete input script to use. If specified, `structure`, `potential` and `parameters` are ignored."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"filenames",required:!1,valid_types:"Dict, NoneType",info:"Optional namespace to specify with which filenames the files of ``files`` input should be written."},{name:"files",required:!1,valid_types:"SinglefileData",info:"Optional files that should be written to the working directory."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings that control the ``LAMMPS`` calculation"}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results",required:!0,valid_types:"Dict",info:"The data extracted from the lammps out file"},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:309,message:"The parser detected the lammps error :{error}"},{status:351,message:"the file with the lammps out was not found"},{status:1001,message:"parsing the output file has failed."}]},class:"aiida_lammps.calculations.raw:LammpsRawCalculation"}},"aiida.parsers":{"lammps.base":"aiida_lammps.parsers.base:LammpsBaseParser","lammps.raw":"aiida_lammps.parsers.raw:LammpsRawParser"},"aiida.data":{"lammps.potential":"aiida_lammps.data.potential:LammpsPotentialData","lammps.trajectory":"aiida_lammps.data.trajectory:LammpsTrajectory"},"aiida.workflows":{"lammps.base":{description:["Base workchain for calculations using LAMMPS"],spec:{inputs:[{name:"lammps",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"store_restart",required:!1,valid_types:"Bool, NoneType",info:`
+            `},{name:"wf_parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters that control the behavior of the workflow"}],outputs:[{name:"results_vorostart_wc",required:!0,valid_types:"Dict",info:""},{name:"last_doscal_dosdata",required:!1,valid_types:"XyData",info:""},{name:"last_doscal_dosdata_interpol",required:!1,valid_types:"XyData",info:""},{name:"last_doscal_results",required:!1,valid_types:"Dict",info:""},{name:"last_params_voronoi",required:!1,valid_types:"Dict",info:""},{name:"last_voronoi_remote",required:!1,valid_types:"RemoteData",info:""},{name:"last_voronoi_results",required:!1,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"The code you provided for kkr does not use the plugin kkr.kkr"},{status:202,message:"The code you provided for voronoi does not use the plugin kkr.voro"},{status:203,message:"Voronoi calculation unsuccessful. Check inputs"},{status:204,message:"Voronoi calculation unsuccessful. Check inputs."},{status:205,message:"Voronoi calculation unsuccessful. Structure inconsistent. Maybe you need empty spheres?"},{status:206,message:"DOS run unsuccessful. Check inputs."},{status:207,message:"Can only take either structure or parent_KKR as input."},{status:208,message:"Need either structure or parent_KKR as input."}]},class:"aiida_kkr.workflows.voro_start:kkr_startpot_wc"}},console_scripts:{"aiida-kkr":"aiida_kkr.cmdline:cmd_root"}},commits_count:86,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (beta) does not match development_status in metadata (stable)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:5},{colorclass:"brown",text:"Parsers",count:5},{colorclass:"red",text:"Data",count:1},{colorclass:"green",text:"Workflows",count:14},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install aiida-kkr",is_installable:"True"},"aiida-lammps":{code_home:"https://github.com/aiidaplugins/aiida-lammps",development_status:"beta",entry_point_prefix:"lammps",pip_url:"git+https://github.com/aiidaplugins/aiida-lammps",name:"aiida-lammps",package_name:"aiida_lammps",hosted_on:"github.com",metadata:{classifiers:["Development Status :: 4 - Beta","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics","Framework :: AiiDA"],author:"Chris Sewell",author_email:"chrisj_sewell@hotmail.com"},aiida_version:"~=2.3",entry_points:{"aiida.calculations":{"lammps.base":{description:["A basic plugin for performing calculations in ``LAMMPS`` using aiida.","","    The plugin will take the input parameters validate them against a schema","    and then use them to generate the ``LAMMPS`` input file. The input file","    is generated depending on the parameters provided, the type of potential,","    the input structure and whether or not a restart file is provided."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Parameters that control the input script generated for the ``LAMMPS`` calculation"},{name:"potential",required:!0,valid_types:"LammpsPotentialData",info:"Potential used in the ``LAMMPS`` calculation"},{name:"structure",required:!0,valid_types:"StructureData",info:"Structure used in the ``LAMMPS`` calculation"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"input_restartfile",required:!1,valid_types:"SinglefileData, NoneType",info:"Input restartfile to continue from a previous ``LAMMPS`` calculation"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"An optional working directory of a previously completed calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings that control the ``LAMMPS`` calculation"}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results",required:!0,valid_types:"Dict",info:"The data extracted from the lammps output file"},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"time_dependent_computes",required:!0,valid_types:"ArrayData",info:"The data with the time dependent computes parsed from the lammps.out"},{name:"trajectories",required:!0,valid_types:"LammpsTrajectory",info:"The data extracted from the lammps trajectory file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"restartfile",required:!1,valid_types:"SinglefileData",info:"The restartfile of a ``LAMMPS`` calculation"},{name:"structure",required:!1,valid_types:"StructureData",info:"The output structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"the retrieved folder data node could not be accessed."},{status:302,message:"the stdout output file was not found"},{status:303,message:"the stderr output file was not found"},{status:304,message:"the output file is missing, it is possible that LAMMPS never ran"},{status:305,message:"the file with the lammps log was not found"},{status:306,message:"the file with the final variables was not found"},{status:307,message:"the file with the trajectories was not found"},{status:308,message:"the file with the restart information was not found"},{status:309,message:"The parser detected the lammps error :{error}"},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:401,message:"The energy tolerance was not reached at minimization."},{status:402,message:"The force tolerance was not reached at minimization."},{status:1001,message:"error parsing the output file has failed."},{status:1002,message:"error parsing the final variable file has failed."}]},class:"aiida_lammps.calculations.base:LammpsBaseCalculation"},"lammps.raw":{description:["Plugin with minimal interface to run LAMMPS."],spec:{inputs:[{name:"script",required:!0,valid_types:"SinglefileData",info:"Complete input script to use. If specified, `structure`, `potential` and `parameters` are ignored."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"filenames",required:!1,valid_types:"Dict, NoneType",info:"Optional namespace to specify with which filenames the files of ``files`` input should be written."},{name:"files",required:!1,valid_types:"SinglefileData",info:"Optional files that should be written to the working directory."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings that control the ``LAMMPS`` calculation"}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results",required:!0,valid_types:"Dict",info:"The data extracted from the lammps out file"},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:309,message:"The parser detected the lammps error :{error}"},{status:351,message:"the file with the lammps out was not found"},{status:1001,message:"parsing the output file has failed."}]},class:"aiida_lammps.calculations.raw:LammpsRawCalculation"}},"aiida.parsers":{"lammps.base":"aiida_lammps.parsers.base:LammpsBaseParser","lammps.raw":"aiida_lammps.parsers.raw:LammpsRawParser"},"aiida.data":{"lammps.potential":"aiida_lammps.data.potential:LammpsPotentialData","lammps.trajectory":"aiida_lammps.data.trajectory:LammpsTrajectory"},"aiida.workflows":{"lammps.base":{description:["Base workchain for calculations using LAMMPS"],spec:{inputs:[{name:"lammps",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"store_restart",required:!1,valid_types:"Bool, NoneType",info:`
             Whether to store the restartfile in the repository.
             `}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results",required:!0,valid_types:"Dict",info:"The data extracted from the lammps output file"},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"time_dependent_computes",required:!0,valid_types:"ArrayData",info:"The data with the time dependent computes parsed from the lammps.out"},{name:"trajectories",required:!0,valid_types:"LammpsTrajectory",info:"The data extracted from the lammps trajectory file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"restartfile",required:!1,valid_types:"SinglefileData",info:"The restartfile of a ``LAMMPS`` calculation"},{name:"structure",required:!1,valid_types:"StructureData",info:"The output structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:`
             The calculation failed with an unidentified unrecoverable error.
@@ -653,8 +705,8 @@ stopping now`},{status:126,message:"ERROR: Maximal number of KKR restarts reache
             `}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results",required:!0,valid_types:"Dict",info:"The data extracted from the lammps output file"},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"time_dependent_computes",required:!0,valid_types:"ArrayData",info:"The data with the time dependent computes parsed from the lammps.out"},{name:"trajectories",required:!0,valid_types:"LammpsTrajectory",info:"The data extracted from the lammps trajectory file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"restartfile",required:!1,valid_types:"SinglefileData",info:"The restartfile of a ``LAMMPS`` calculation"},{name:"structure",required:!1,valid_types:"StructureData",info:"The output structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:403,message:"The underlying LammpsBaseWorkChain failed"}]},class:"aiida_lammps.workflows.relax:LammpsRelaxWorkChain"},"lammps.md":{description:["Workchain to perform a LAMMPS MD simulation."],spec:{inputs:[{name:"lammps",required:!0,valid_types:"Data",info:""},{name:"md",required:!0,valid_types:"",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"store_restart",required:!1,valid_types:"Bool, NoneType",info:`
             Whether to store the restartfile in the repository.
             `}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results",required:!0,valid_types:"Dict",info:"The data extracted from the lammps output file"},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"time_dependent_computes",required:!0,valid_types:"ArrayData",info:"The data with the time dependent computes parsed from the lammps.out"},{name:"trajectories",required:!0,valid_types:"LammpsTrajectory",info:"The data extracted from the lammps trajectory file"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"restartfile",required:!1,valid_types:"SinglefileData",info:"The restartfile of a ``LAMMPS`` calculation"},{name:"structure",required:!1,valid_types:"StructureData",info:"The output structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:403,message:"The underlying LammpsBaseWorkChain failed"}]},class:"aiida_lammps.workflows.molecular_dynamics:LammpsMDWorkChain"}}},commits_count:60,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"red",text:"Data",count:2},{colorclass:"green",text:"Workflows",count:3}],pip_install_cmd:"pip install git+https://github.com/aiidaplugins/aiida-lammps",is_installable:"True"},"aiida-lsmo":{code_home:"https://github.com/lsmo-epfl/aiida-lsmo",development_status:"stable",entry_point_prefix:"lsmo",pip_url:"git+https://github.com/lsmo-epfl/aiida-lsmo",name:"aiida-lsmo",package_name:"aiida_lsmo",hosted_on:"github.com",metadata:{author:"Aliaksandr Yakutovich, Daniele Ongari, Leopold Talirz",author_email:"aliaksandr.yakutovich@epfl.ch",version:"1.0.0",description:"AiiDA workflows for the LSMO laboratory at EPFL",classifiers:["Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7"]},aiida_version:">=1.0.0",entry_points:{"aiida.calculations":{"lsmo.ff_builder":"aiida_lsmo.calcfunctions:ff_builder","lsmo.calc_ch4_working_cap":"aiida_lsmo.calcfunctions:calc_ch4_working_cap","lsmo.calc_h2_working_cap":"aiida_lsmo.calcfunctions:calc_h2_working_cap","lsmo.calc_o2_working_cap":"aiida_lsmo.calcfunctions:calc_o2_working_cap","lsmo.calc_selectivity":"aiida_lsmo.calcfunctions:calc_selectivity"},"aiida.parsers":{"lsmo.cp2k_bsse_parser":"aiida_lsmo.parsers:Cp2kBsseParser","lsmo.cp2k_advanced_parser":"aiida_lsmo.parsers:Cp2kAdvancedParser"},"aiida.workflows":{"lsmo.binding_site":"aiida_lsmo.workchains:BindingSiteWorkChain","lsmo.cp2k_binding_energy":"aiida_lsmo.workchains.cp2k_binding_energy:Cp2kBindingEnergyWorkChain","lsmo.cp2k_multistage":"aiida_lsmo.workchains:Cp2kMultistageWorkChain","lsmo.cp2k_multistage_ddec":"aiida_lsmo.workchains:Cp2kMultistageDdecWorkChain","lsmo.isotherm":"aiida_lsmo.workchains:IsothermWorkChain","lsmo.isotherm_multi_temp":"aiida_lsmo.workchains:IsothermMultiTempWorkChain","lsmo.isotherm_calc_pe":"aiida_lsmo.workchains:IsothermCalcPEWorkChain","lsmo.zeopp_multistage_ddec":"aiida_lsmo.workchains:ZeoppMultistageDdecWorkChain","lsmo.sim_annealing":"aiida_lsmo.workchains.sim_annealing:SimAnnealingWorkChain","lsmo.nanoporous_screening_1":"aiida_lsmo.workchains:NanoporousScreening1WorkChain"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-lsmo<pre>Collecting git+https://github.com/lsmo-epfl/aiida-lsmo
-  Cloning https://github.com/lsmo-epfl/aiida-lsmo to /tmp/pip-req-build-ip9_sj3a
-  Running command git clone --filter=blob:none --quiet https://github.com/lsmo-epfl/aiida-lsmo /tmp/pip-req-build-ip9_sj3a
+  Cloning https://github.com/lsmo-epfl/aiida-lsmo to /tmp/pip-req-build-iparb1zd
+  Running command git clone --filter=blob:none --quiet https://github.com/lsmo-epfl/aiida-lsmo /tmp/pip-req-build-iparb1zd
   Resolved https://github.com/lsmo-epfl/aiida-lsmo to commit 6bf08fa42e545dadf889ea8095d7fcdd8d1be15c
   Installing build dependencies: started
   Installing build dependencies: finished with status 'done'
@@ -675,8 +727,8 @@ To fix this you could try to:
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
 </pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:5},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"green",text:"Workflows",count:10}],pip_install_cmd:"pip install git+https://github.com/lsmo-epfl/aiida-lsmo",is_installable:"False"},"aiida-metavo-scheduler":{code_home:"https://github.com/pzarabadip/aiida-metavo-scheduler",development_status:"stable",entry_point_prefix:"metavo_scheduler",pip_url:"git+https://github.com/pzarabadip/aiida-metavo-scheduler",name:"aiida-metavo-scheduler",package_name:"aiida_metavo_scheduler",hosted_on:"github.com",metadata:{author:"Pezhman Zarabadi-Poor",author_email:"pzarabadip@gmail.com",version:"1.0.0",description:"",classifiers:["Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Topic :: Scientific/Engineering"]},aiida_version:">=1.0.0,<1.6",entry_points:{"aiida.cmdline.computer.configure":{sshmetavo:"aiida_metavo_scheduler.metavo.ssh_metavo:CONFIGURE_SSH_CMD"},"aiida.schedulers":{pbsprometavo:"aiida_metavo_scheduler.metavo.pbspro_metavo:PbsproSchedulerMetaVO"},"aiida.transports":{sshmetavo:"aiida_metavo_scheduler.metavo.ssh_metavo:SshTransport"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-metavo-scheduler<pre>Collecting git+https://github.com/pzarabadip/aiida-metavo-scheduler
-  Cloning https://github.com/pzarabadip/aiida-metavo-scheduler to /tmp/pip-req-build-r6kt1dc2
-  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-metavo-scheduler /tmp/pip-req-build-r6kt1dc2
+  Cloning https://github.com/pzarabadip/aiida-metavo-scheduler to /tmp/pip-req-build-6weda3v3
+  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-metavo-scheduler /tmp/pip-req-build-6weda3v3
   Resolved https://github.com/pzarabadip/aiida-metavo-scheduler to commit 955697497641ca13e997431a8e925df6ec3a9eea
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'done'
@@ -692,21 +744,21 @@ To fix this you could try to:
 2. remove package versions to allow pip attempt to solve the dependency conflict
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
-</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'sshmetavo' does not start with prefix 'metavo_scheduler.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'pbsprometavo' does not start with prefix 'metavo_scheduler.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'sshmetavo' does not start with prefix 'metavo_scheduler.'"],summaryinfo:[{colorclass:"orange",text:"Other (Cmdline computer configure, Schedulers, Transports)",count:3}],pip_install_cmd:"pip install git+https://github.com/pzarabadip/aiida-metavo-scheduler",is_installable:"False"},"aiida-mlip":{entry_point_prefix:"mlip",plugin_info:"https://raw.githubusercontent.com/stfc/aiida-mlip/main/pyproject.toml",code_home:"https://github.com/stfc/aiida-mlip",documentation_url:"https://stfc.github.io/aiida-mlip/",pip_url:"aiida-mlip",name:"aiida-mlip",package_name:"aiida_mlip",hosted_on:"github.com",metadata:{release_date:"2024-06-10",description:"machine learning interatomic potentials aiida plugin",author:"Federica Zanca",author_email:"federica.zanca@stfc.ac.uk",home_page:"https://github.com/stfc/aiida-mlip/",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: BSD License","Natural Language :: English","Programming Language :: Python","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9"],version:"0.2.1"},aiida_version:">=2.5,<3.0",entry_points:{"aiida.calculations":{"mlip.md":{description:["Calcjob implementation to run geometry MD calculations using mlips.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"arch",required:!1,valid_types:"Str, NoneType",info:"Mlip architecture to use for calculation, defaults to mace"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"config",required:!1,valid_types:"JanusConfigfile, NoneType",info:"Name of the log output file"},{name:"device",required:!1,valid_types:"Str, NoneType",info:"Device on which to run calculation (cpu, cuda or mps)"},{name:"ensemble",required:!1,valid_types:"Str, NoneType",info:"Name for thermodynamic ensemble"},{name:"log_filename",required:!1,valid_types:"Str, NoneType",info:"Name of the log output file"},{name:"md_kwargs",required:!1,valid_types:"Dict, NoneType",info:"Keywords for molecular dynamics"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"model",required:!1,valid_types:"ModelData, NoneType",info:"Mlip model used for calculation"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"precision",required:!1,valid_types:"Str, NoneType",info:"Precision level for calculation"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"struct",required:!1,valid_types:"StructureData, NoneType",info:"The input structure."}],outputs:[{name:"final_structure",required:!0,valid_types:"StructureData",info:""},{name:"log_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the successful calculation."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stats_file",required:!0,valid_types:"SinglefileData",info:""},{name:"std_output",required:!0,valid_types:"SinglefileData",info:""},{name:"summary",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_file",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_output",required:!0,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.md:MD"},"mlip.opt":{description:["Calcjob implementation to run geometry optimisation calculations using mlips.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"arch",required:!1,valid_types:"Str, NoneType",info:"Mlip architecture to use for calculation, defaults to mace"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"config",required:!1,valid_types:"JanusConfigfile, NoneType",info:"Name of the log output file"},{name:"device",required:!1,valid_types:"Str, NoneType",info:"Device on which to run calculation (cpu, cuda or mps)"},{name:"fmax",required:!1,valid_types:"Float, NoneType",info:"Maximum force for convergence"},{name:"fully_opt",required:!1,valid_types:"Bool, NoneType",info:"Fully optimise the cell vectors, angles, and atomic positions"},{name:"log_filename",required:!1,valid_types:"Str, NoneType",info:"Name of the log output file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"model",required:!1,valid_types:"ModelData, NoneType",info:"Mlip model used for calculation"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"opt_kwargs",required:!1,valid_types:"Dict, NoneType",info:"Other optimisation keywords"},{name:"out",required:!1,valid_types:"Str, NoneType",info:"Name of the xyz output file"},{name:"precision",required:!1,valid_types:"Str, NoneType",info:"Precision level for calculation"},{name:"properties",required:!1,valid_types:"Str, NoneType",info:"Properties to calculate"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"steps",required:!1,valid_types:"Int, NoneType",info:"Number of optimisation steps"},{name:"struct",required:!1,valid_types:"StructureData, NoneType",info:"The input structure."},{name:"traj",required:!1,valid_types:"Str, NoneType",info:"Path to save optimisation frames to"},{name:"vectors_only",required:!1,valid_types:"Bool, NoneType",info:"Optimise cell vectors, as well as atomic positions"}],outputs:[{name:"final_structure",required:!0,valid_types:"StructureData",info:""},{name:"log_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the successful calculation."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"std_output",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_file",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_output",required:!0,valid_types:"TrajectoryData",info:""},{name:"xyz_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.geomopt:GeomOpt"},"mlip.sp":{description:["Calcjob implementation to run single point calculations using mlips.","","    Attributes","    ----------","    XYZ_OUTPUT : str","        Default xyz output file name.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    validate_inputs(value: dict, port_namespace: PortNamespace) -> Optional[str]:","        Check if the inputs are valid.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"arch",required:!1,valid_types:"Str, NoneType",info:"Mlip architecture to use for calculation, defaults to mace"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"config",required:!1,valid_types:"JanusConfigfile, NoneType",info:"Name of the log output file"},{name:"device",required:!1,valid_types:"Str, NoneType",info:"Device on which to run calculation (cpu, cuda or mps)"},{name:"log_filename",required:!1,valid_types:"Str, NoneType",info:"Name of the log output file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"model",required:!1,valid_types:"ModelData, NoneType",info:"Mlip model used for calculation"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"out",required:!1,valid_types:"Str, NoneType",info:"Name of the xyz output file"},{name:"precision",required:!1,valid_types:"Str, NoneType",info:"Precision level for calculation"},{name:"properties",required:!1,valid_types:"Str, NoneType",info:"Properties to calculate"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"struct",required:!1,valid_types:"StructureData, NoneType",info:"The input structure."}],outputs:[{name:"log_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the successful calculation."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"std_output",required:!0,valid_types:"SinglefileData",info:""},{name:"xyz_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.singlepoint:Singlepoint"},"mlip.train":{description:["Calcjob implementation to train mlips.","","    Attributes","    ----------","    DEFAULT_OUTPUT_FILE : str","        Default stdout file name.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    validate_inputs(value: dict, port_namespace: PortNamespace) -> Optional[str]:","        Check if the inputs are valid.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"mlip_config",required:!0,valid_types:"JanusConfigfile",info:"Config file with parameters for training"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"fine_tune",required:!1,valid_types:"Bool, NoneType",info:"Whether fine-tuning a model"},{name:"foundation_model",required:!1,valid_types:"ModelData, NoneType",info:"Model to fine-tune"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"checkpoints",required:!0,valid_types:"FolderData",info:""},{name:"compiled_model",required:!0,valid_types:"SinglefileData",info:""},{name:"logs",required:!0,valid_types:"FolderData",info:""},{name:"model",required:!0,valid_types:"ModelData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the training."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.train:Train"}},"aiida.data":{"mlip.config":"aiida_mlip.data.config:JanusConfigfile","mlip.modeldata":"aiida_mlip.data.model:ModelData"},"aiida.parsers":{"mlip.md_parser":"aiida_mlip.parsers.md_parser:MDParser","mlip.opt_parser":"aiida_mlip.parsers.opt_parser:GeomOptParser","mlip.sp_parser":"aiida_mlip.parsers.sp_parser:SPParser","mlip.train_parser":"aiida_mlip.parsers.train_parser:TrainParser"}},commits_count:65,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:4},{colorclass:"brown",text:"Parsers",count:4},{colorclass:"red",text:"Data",count:2}],pip_install_cmd:"pip install aiida-mlip",is_installable:"True"},"aiida-mpds":{code_home:"https://github.com/mpds-io/mpds-aiida",development_status:"beta",documentation_url:"https://github.com/mpds-io/mpds-aiida",entry_point_prefix:"mpds",pip_url:"git+https://github.com/mpds-io/mpds-aiida",name:"aiida-mpds",package_name:"aiida_mpds",hosted_on:"github.com",metadata:{author:"Andrey Sobolev",author_email:"as@tilde.pro",version:"",description:"Aiida workflows for MPDS based on CRYSTAL",classifiers:["Programming Language :: Python","Programming Language :: Python :: 3.5","Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics","Topic :: Scientific/Engineering :: Information Analysis","Framework :: AiiDA"]},aiida_version:">=1.0.1",entry_points:{"aiida.workflows":{"crystal.mpds":"mpds_aiida.workflows.mpds:MPDSStructureWorkchain","crystal.cif":"mpds_aiida.workflows.cif:CIFStructureWorkchain","crystal.aiida":"mpds_aiida.workflows.aiida:AiidaStructureWorkchain"}},commits_count:4,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-mpds<pre>Collecting git+https://github.com/mpds-io/mpds-aiida
-  Cloning https://github.com/mpds-io/mpds-aiida to /tmp/pip-req-build-l8g_p3pr
-  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-aiida /tmp/pip-req-build-l8g_p3pr
+</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'sshmetavo' does not start with prefix 'metavo_scheduler.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'pbsprometavo' does not start with prefix 'metavo_scheduler.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'sshmetavo' does not start with prefix 'metavo_scheduler.'"],summaryinfo:[{colorclass:"orange",text:"Other (Cmdline computer configure, Schedulers, Transports)",count:3}],pip_install_cmd:"pip install git+https://github.com/pzarabadip/aiida-metavo-scheduler",is_installable:"False"},"aiida-mlip":{entry_point_prefix:"mlip",plugin_info:"https://raw.githubusercontent.com/stfc/aiida-mlip/main/pyproject.toml",code_home:"https://github.com/stfc/aiida-mlip",documentation_url:"https://stfc.github.io/aiida-mlip/",pip_url:"aiida-mlip",name:"aiida-mlip",package_name:"aiida_mlip",hosted_on:"github.com",metadata:{release_date:"2024-06-10",description:"machine learning interatomic potentials aiida plugin",author:"Federica Zanca",author_email:"federica.zanca@stfc.ac.uk",home_page:"https://github.com/stfc/aiida-mlip/",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: BSD License","Natural Language :: English","Programming Language :: Python","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9"],version:"0.2.1"},aiida_version:">=2.5,<3.0",entry_points:{"aiida.calculations":{"mlip.md":{description:["Calcjob implementation to run geometry MD calculations using mlips.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"arch",required:!1,valid_types:"Str, NoneType",info:"Mlip architecture to use for calculation, defaults to mace"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"config",required:!1,valid_types:"JanusConfigfile, NoneType",info:"Name of the log output file"},{name:"device",required:!1,valid_types:"Str, NoneType",info:"Device on which to run calculation (cpu, cuda or mps)"},{name:"ensemble",required:!1,valid_types:"Str, NoneType",info:"Name for thermodynamic ensemble"},{name:"log_filename",required:!1,valid_types:"Str, NoneType",info:"Name of the log output file"},{name:"md_kwargs",required:!1,valid_types:"Dict, NoneType",info:"Keywords for molecular dynamics"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"model",required:!1,valid_types:"ModelData, NoneType",info:"Mlip model used for calculation"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"precision",required:!1,valid_types:"Str, NoneType",info:"Precision level for calculation"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"struct",required:!1,valid_types:"StructureData, NoneType",info:"The input structure."}],outputs:[{name:"final_structure",required:!0,valid_types:"StructureData",info:""},{name:"log_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the successful calculation."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stats_file",required:!0,valid_types:"SinglefileData",info:""},{name:"std_output",required:!0,valid_types:"SinglefileData",info:""},{name:"summary",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_file",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_output",required:!0,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.md:MD"},"mlip.opt":{description:["Calcjob implementation to run geometry optimisation calculations using mlips.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"arch",required:!1,valid_types:"Str, NoneType",info:"Mlip architecture to use for calculation, defaults to mace"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"config",required:!1,valid_types:"JanusConfigfile, NoneType",info:"Name of the log output file"},{name:"device",required:!1,valid_types:"Str, NoneType",info:"Device on which to run calculation (cpu, cuda or mps)"},{name:"fmax",required:!1,valid_types:"Float, NoneType",info:"Maximum force for convergence"},{name:"fully_opt",required:!1,valid_types:"Bool, NoneType",info:"Fully optimise the cell vectors, angles, and atomic positions"},{name:"log_filename",required:!1,valid_types:"Str, NoneType",info:"Name of the log output file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"model",required:!1,valid_types:"ModelData, NoneType",info:"Mlip model used for calculation"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"opt_kwargs",required:!1,valid_types:"Dict, NoneType",info:"Other optimisation keywords"},{name:"out",required:!1,valid_types:"Str, NoneType",info:"Name of the xyz output file"},{name:"precision",required:!1,valid_types:"Str, NoneType",info:"Precision level for calculation"},{name:"properties",required:!1,valid_types:"Str, NoneType",info:"Properties to calculate"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"steps",required:!1,valid_types:"Int, NoneType",info:"Number of optimisation steps"},{name:"struct",required:!1,valid_types:"StructureData, NoneType",info:"The input structure."},{name:"traj",required:!1,valid_types:"Str, NoneType",info:"Path to save optimisation frames to"},{name:"vectors_only",required:!1,valid_types:"Bool, NoneType",info:"Optimise cell vectors, as well as atomic positions"}],outputs:[{name:"final_structure",required:!0,valid_types:"StructureData",info:""},{name:"log_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the successful calculation."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"std_output",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_file",required:!0,valid_types:"SinglefileData",info:""},{name:"traj_output",required:!0,valid_types:"TrajectoryData",info:""},{name:"xyz_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.geomopt:GeomOpt"},"mlip.sp":{description:["Calcjob implementation to run single point calculations using mlips.","","    Attributes","    ----------","    XYZ_OUTPUT : str","        Default xyz output file name.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    validate_inputs(value: dict, port_namespace: PortNamespace) -> Optional[str]:","        Check if the inputs are valid.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"arch",required:!1,valid_types:"Str, NoneType",info:"Mlip architecture to use for calculation, defaults to mace"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"config",required:!1,valid_types:"JanusConfigfile, NoneType",info:"Name of the log output file"},{name:"device",required:!1,valid_types:"Str, NoneType",info:"Device on which to run calculation (cpu, cuda or mps)"},{name:"log_filename",required:!1,valid_types:"Str, NoneType",info:"Name of the log output file"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"model",required:!1,valid_types:"ModelData, NoneType",info:"Mlip model used for calculation"},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"out",required:!1,valid_types:"Str, NoneType",info:"Name of the xyz output file"},{name:"precision",required:!1,valid_types:"Str, NoneType",info:"Precision level for calculation"},{name:"properties",required:!1,valid_types:"Str, NoneType",info:"Properties to calculate"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"struct",required:!1,valid_types:"StructureData, NoneType",info:"The input structure."}],outputs:[{name:"log_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the successful calculation."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"std_output",required:!0,valid_types:"SinglefileData",info:""},{name:"xyz_output",required:!0,valid_types:"SinglefileData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.singlepoint:Singlepoint"},"mlip.train":{description:["Calcjob implementation to train mlips.","","    Attributes","    ----------","    DEFAULT_OUTPUT_FILE : str","        Default stdout file name.","","    Methods","    -------","    define(spec: CalcJobProcessSpec) -> None:","        Define the process specification, its inputs, outputs and exit codes.","    validate_inputs(value: dict, port_namespace: PortNamespace) -> Optional[str]:","        Check if the inputs are valid.","    prepare_for_submission(folder: Folder) -> CalcInfo:","        Create the input files for the `CalcJob`."],spec:{inputs:[{name:"mlip_config",required:!0,valid_types:"JanusConfigfile",info:"Config file with parameters for training"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"fine_tune",required:!1,valid_types:"Bool, NoneType",info:"Whether fine-tuning a model"},{name:"foundation_model",required:!1,valid_types:"ModelData, NoneType",info:"Model to fine-tune"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"checkpoints",required:!0,valid_types:"FolderData",info:""},{name:"compiled_model",required:!0,valid_types:"SinglefileData",info:""},{name:"logs",required:!0,valid_types:"FolderData",info:""},{name:"model",required:!0,valid_types:"ModelData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"results_dict",required:!0,valid_types:"Dict",info:"The `results_dict` output node of the training."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:305,message:"Some output files missing or cannot be read"}]},class:"aiida_mlip.calculations.train:Train"}},"aiida.data":{"mlip.config":"aiida_mlip.data.config:JanusConfigfile","mlip.modeldata":"aiida_mlip.data.model:ModelData"},"aiida.parsers":{"mlip.md_parser":"aiida_mlip.parsers.md_parser:MDParser","mlip.opt_parser":"aiida_mlip.parsers.opt_parser:GeomOptParser","mlip.sp_parser":"aiida_mlip.parsers.sp_parser:SPParser","mlip.train_parser":"aiida_mlip.parsers.train_parser:TrainParser"}},commits_count:70,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:4},{colorclass:"brown",text:"Parsers",count:4},{colorclass:"red",text:"Data",count:2}],pip_install_cmd:"pip install aiida-mlip",is_installable:"True"},"aiida-mpds":{code_home:"https://github.com/mpds-io/mpds-aiida",development_status:"beta",documentation_url:"https://github.com/mpds-io/mpds-aiida",entry_point_prefix:"mpds",pip_url:"git+https://github.com/mpds-io/mpds-aiida",name:"aiida-mpds",package_name:"aiida_mpds",hosted_on:"github.com",metadata:{author:"Andrey Sobolev",author_email:"as@tilde.pro",version:"",description:"Aiida workflows for MPDS based on CRYSTAL",classifiers:["Programming Language :: Python","Programming Language :: Python :: 3.5","Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics","Topic :: Scientific/Engineering :: Information Analysis","Framework :: AiiDA"]},aiida_version:">=1.0.1",entry_points:{"aiida.workflows":{"crystal.mpds":"mpds_aiida.workflows.mpds:MPDSStructureWorkchain","crystal.cif":"mpds_aiida.workflows.cif:CIFStructureWorkchain","crystal.aiida":"mpds_aiida.workflows.aiida:AiidaStructureWorkchain"}},commits_count:4,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-mpds<pre>Collecting git+https://github.com/mpds-io/mpds-aiida
+  Cloning https://github.com/mpds-io/mpds-aiida to /tmp/pip-req-build-j2a7nv78
+  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-aiida /tmp/pip-req-build-j2a7nv78
   Resolved https://github.com/mpds-io/mpds-aiida to commit b4ab96db1472969e89159b2b2d76a9836b99c94a
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'done'
 Collecting mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs (from mpds-aiida==0.10.1)
-  Cloning https://github.com/mpds-io/mpds-ml-labs to /tmp/pip-install-dh9shj02/mpds-ml-labs_0e6341e9bf914c84a6f8bdca9c2ae00b
-  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-ml-labs /tmp/pip-install-dh9shj02/mpds-ml-labs_0e6341e9bf914c84a6f8bdca9c2ae00b
+  Cloning https://github.com/mpds-io/mpds-ml-labs to /tmp/pip-install-e4drx7hu/mpds-ml-labs_562b8b76f27b4a7e9d3d93918e7e06d4
+  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-ml-labs /tmp/pip-install-e4drx7hu/mpds-ml-labs_562b8b76f27b4a7e9d3d93918e7e06d4
   Resolved https://github.com/mpds-io/mpds-ml-labs to commit 46b15d3fb27a1ca3389d9fbe44b9061740291bc7
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'done'
 Collecting aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft (from mpds-aiida==0.10.1)
-  Cloning https://github.com/tilde-lab/aiida-crystal-dft to /tmp/pip-install-dh9shj02/aiida-crystal-dft_7891599d71944ac3b6a5cdc05423b404
-  Running command git clone --filter=blob:none --quiet https://github.com/tilde-lab/aiida-crystal-dft /tmp/pip-install-dh9shj02/aiida-crystal-dft_7891599d71944ac3b6a5cdc05423b404
+  Cloning https://github.com/tilde-lab/aiida-crystal-dft to /tmp/pip-install-e4drx7hu/aiida-crystal-dft_2ecb3dee3b8b46828e64934e60db5dad
+  Running command git clone --filter=blob:none --quiet https://github.com/tilde-lab/aiida-crystal-dft /tmp/pip-install-e4drx7hu/aiida-crystal-dft_2ecb3dee3b8b46828e64934e60db5dad
   Resolved https://github.com/tilde-lab/aiida-crystal-dft to commit dfa54170debe4be80c9fc8983e826af46afe5916
   Installing build dependencies: started
   Installing build dependencies: finished with status 'done'
@@ -724,13 +776,13 @@ Collecting yascheduler>=1.0.12 (from mpds-aiida==0.10.1)
   Downloading yascheduler-1.2.0-py3-none-any.whl.metadata (12 kB)
 Collecting scipy>=1.6.0 (from ase>=3.19->mpds-aiida==0.10.1)
   Downloading scipy-1.14.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (60 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 60.8/60.8 kB 5.1 MB/s eta 0:00:00
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 Collecting matplotlib>=3.3.4 (from ase>=3.19->mpds-aiida==0.10.1)
   Downloading matplotlib-3.9.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (11 kB)
 Requirement already satisfied: setuptools>=36.2 in /opt/conda/lib/python3.10/site-packages (from reentry>=1.3.1->mpds-aiida==0.10.1) (70.0.0)
 Requirement already satisfied: click in /opt/conda/lib/python3.10/site-packages (from reentry>=1.3.1->mpds-aiida==0.10.1) (8.1.7)
 Collecting aiohttp~=3.8 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
-  Downloading aiohttp-3.11.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (7.7 kB)
+  Downloading aiohttp-3.11.7-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (7.7 kB)
 Collecting asyncssh~=2.11 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading asyncssh-2.18.0-py3-none-any.whl.metadata (9.9 kB)
 Collecting asyncstdlib~=3.10 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
@@ -739,20 +791,20 @@ Collecting attrs~=21.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading attrs-21.4.0-py2.py3-none-any.whl.metadata (9.8 kB)
 Collecting azure-identity~=1.10.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading azure_identity-1.10.0-py3-none-any.whl.metadata (54 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 54.5/54.5 kB 14.8 MB/s eta 0:00:00
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 Collecting azure-mgmt-compute~=27.2.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading azure_mgmt_compute-27.2.0-py3-none-any.whl.metadata (53 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 53.1/53.1 kB 14.5 MB/s eta 0:00:00
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 Collecting azure-mgmt-network~=20.0.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading azure_mgmt_network-20.0.0-py3-none-any.whl.metadata (63 kB)
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 Collecting backoff~=2.1.2 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading backoff-2.1.2-py3-none-any.whl.metadata (13 kB)
 Collecting hcloud~=1.17 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading hcloud-1.35.0-py3-none-any.whl.metadata (4.9 kB)
 Collecting pg8000~=1.19 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading pg8000-1.31.2-py3-none-any.whl.metadata (74 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.7/74.7 kB 18.2 MB/s eta 0:00:00
+     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.7/74.7 kB 16.8 MB/s eta 0:00:00
 Collecting python-daemon~=2.3 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading python_daemon-2.3.2-py3-none-any.whl.metadata (2.0 kB)
 Requirement already satisfied: typing-extensions>=4.2.0 in /opt/conda/lib/python3.10/site-packages (from yascheduler>=1.0.12->mpds-aiida==0.10.1) (4.12.1)
@@ -777,7 +829,7 @@ Collecting jsonschema>=3.0.1 (from aiida-crystal-dft@ git+https://github.com/til
 Requirement already satisfied: packaging in /opt/conda/lib/python3.10/site-packages (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (24.0)
 Collecting pycodcif (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)
   Downloading pycodcif-3.0.1.tar.gz (79 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 79.6/79.6 kB 22.4 MB/s eta 0:00:00
+     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 79.6/79.6 kB 13.9 MB/s eta 0:00:00
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'done'
 Collecting scikit-learn (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)
@@ -818,16 +870,16 @@ Collecting aiohappyeyeballs>=2.3.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds
   Downloading aiohappyeyeballs-2.4.3-py3-none-any.whl.metadata (6.1 kB)
 Collecting aiosignal>=1.1.2 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading aiosignal-1.3.1-py3-none-any.whl.metadata (4.0 kB)
+Collecting async-timeout<6.0,>=4.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)
+  Downloading async_timeout-5.0.1-py3-none-any.whl.metadata (5.1 kB)
 Collecting frozenlist>=1.1.1 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading frozenlist-1.5.0-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (13 kB)
 Requirement already satisfied: multidict<7.0,>=4.5 in /opt/conda/lib/python3.10/site-packages (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1) (6.0.5)
 Collecting propcache>=0.2.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading propcache-0.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (7.7 kB)
 Collecting yarl<2.0,>=1.17.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)
-  Downloading yarl-1.17.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (66 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 66.6/66.6 kB 18.1 MB/s eta 0:00:00
-Collecting async-timeout<6.0,>=4.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)
-  Downloading async_timeout-5.0.1-py3-none-any.whl.metadata (5.1 kB)
+  Downloading yarl-1.18.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (67 kB)
+     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 67.7/67.7 kB 18.0 MB/s eta 0:00:00
 Requirement already satisfied: cryptography>=39.0 in /opt/conda/lib/python3.10/site-packages (from asyncssh~=2.11->yascheduler>=1.0.12->mpds-aiida==0.10.1) (42.0.8)
 Collecting azure-core<2.0.0,>=1.11.0 (from azure-identity~=1.10.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)
   Downloading azure_core-1.32.0-py3-none-any.whl.metadata (39 kB)
@@ -871,7 +923,7 @@ Collecting cycler>=0.10 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)
   Downloading cycler-0.12.1-py3-none-any.whl.metadata (3.8 kB)
 Collecting fonttools>=4.22.0 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)
   Downloading fonttools-4.55.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (164 kB)
-     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 164.5/164.5 kB 13.0 MB/s eta 0:00:00
+     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 164.5/164.5 kB 18.2 MB/s eta 0:00:00
 Collecting kiwisolver>=1.3.1 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)
   Downloading kiwisolver-1.4.7-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl.metadata (6.3 kB)
 Collecting pillow>=8 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)
@@ -882,7 +934,7 @@ Collecting ujson (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.
   Downloading ujson-5.10.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (9.3 kB)
 Collecting pandas (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)
   Downloading pandas-2.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (89 kB)
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 Collecting jmespath (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)
   Downloading jmespath-1.0.1-py3-none-any.whl.metadata (7.6 kB)
 Collecting scramp>=1.4.5 (from pg8000~=1.19->yascheduler>=1.0.12->mpds-aiida==0.10.1)
@@ -954,129 +1006,129 @@ Requirement already satisfied: executing>=1.2.0 in /opt/conda/lib/python3.10/sit
 Requirement already satisfied: asttokens>=2.1.0 in /opt/conda/lib/python3.10/site-packages (from stack-data->ipython>=7->aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.4.1)
 Requirement already satisfied: pure-eval in /opt/conda/lib/python3.10/site-packages (from stack-data->ipython>=7->aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.2.2)
 Downloading ase-3.23.0-py3-none-any.whl (2.9 MB)
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 Using cached reentry-1.3.3-py3-none-any.whl (17 kB)
 Downloading yascheduler-1.2.0-py3-none-any.whl (67 kB)
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 Downloading spglib-2.0.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (515 kB)
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+Downloading aiohttp-3.11.7-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.6 MB)
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 Downloading attrs-21.4.0-py2.py3-none-any.whl (60 kB)
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 Downloading azure_mgmt_compute-27.2.0-py3-none-any.whl (5.7 MB)
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 Downloading azure_mgmt_network-20.0.0-py3-none-any.whl (8.5 MB)
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+  Stored in directory: /tmp/pip-ephem-wheel-cache-qacdpx43/wheels/78/53/54/1f9951ffdf9d9f80855f9b673b98a29c0fd5474eda71dda1dd
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   Building wheel for mpds_client (setup.py): started
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   Stored in directory: /home/aiida/.cache/pip/wheels/ac/3b/35/86c36e5a6497d198803077160a5ef38ef680c3a20750d01cdb
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   Building wheel for progressbar (setup.py): finished with status 'done'
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   Stored in directory: /home/aiida/.cache/pip/wheels/cd/17/e5/765d1a3112ff3978f70223502f6047e06c43a24d7c5f8ff95b
   Building wheel for pycodcif (setup.py): started
   Building wheel for pycodcif (setup.py): finished with status 'error'
@@ -1101,17 +1153,17 @@ Building wheels for collected packages: mpds-aiida, aiida-crystal-dft, mpds-ml-l
 Successfully built mpds-aiida aiida-crystal-dft mpds-ml-labs mpds_client pycrystal progressbar
 Failed to build pycodcif
 ERROR: Could not build wheels for pycodcif, which is required to install pyproject.toml-based projects
-</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'crystal.mpds' does not start with prefix 'mpds.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'crystal.cif' does not start with prefix 'mpds.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'crystal.aiida' does not start with prefix 'mpds.'"],summaryinfo:[{colorclass:"green",text:"Workflows",count:3}],pip_install_cmd:"pip install git+https://github.com/mpds-io/mpds-aiida",is_installable:"False"},"aiida-muon":{entry_point_prefix:"muon",code_home:"https://github.com/positivemuon/aiida-muon",version_file:"https://raw.githubusercontent.com/positivemuon/aiida-muon/main/aiida_muon/__init__.py",pip_url:"git+https://github.com/positivemuon/aiida-muon",name:"aiida-muon",package_name:"aiida_muon",hosted_on:"github.com",metadata:{description:"aiida-muon is allows to find candiate muon implantation sites and hyperfine field by DFT supercell relaxations and from further symmetry and kinetics analysis.  ",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: Free To Use But Restricted","Natural Language :: English","Development Status :: 5 - Production/Stable","Framework :: AiiDA"],author:"Muon group Parma"},aiida_version:">=2.0,<3",entry_points:{"aiida.workflows":{"muon.find_muon":{description:["FindMuonWorkChain finds the candidate implantation site for a positive muon.","    It first performs DFT relaxation calculations for a set of initial muon sites.","    It then analyzes the results of these calculations and finds candidate muon sites.","    If there are magnetic inequivalent sites not initially, they are recalculated","    It further calculates the muon contact hyperfine field at these candidate sites."],spec:{inputs:[{name:"relax",required:!0,valid_types:"Data",info:"Inputs for SCF calculations."},{name:"charge_supercell",required:!1,valid_types:"Bool, NoneType",info:"To run charged supercell for positive muon or not (neutral supercell)"},{name:"hubbard",required:!1,valid_types:"Bool, NoneType",info:"To check and get Hubbard U value or not"},{name:"impuritysupercellconv",required:!1,valid_types:"Data",info:"the preprocess MusconvWorkChain step, if needed."},{name:"impuritysupercellconv_metadata",required:!1,valid_types:"dict, NoneType",info:" Preferred metadata and scheduler options for impuritysupercellconv"},{name:"kpoints_distance",required:!1,valid_types:"Float",info:"The minimum desired distance in 1/Å between k-points in reciprocal space."},{name:"mag_dict",required:!1,valid_types:"Dict, NoneType",info:"magnetic dict created in protocols."},{name:"magmom",required:!1,valid_types:"List, NoneType",info:"List of 3D magnetic moments in Bohr magneton of the corresponding input structure if magnetic"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mu_spacing",required:!1,valid_types:"Float, NoneType",info:"Minimum distance in Angstrom between two starting muon positions  generated on a grid."},{name:"pp_code",required:!1,valid_types:"Code, NoneType",info:"The pp.x code-computer for post processing only if magmom is supplied"},{name:"pp_metadata",required:!1,valid_types:"dict, NoneType",info:" Preferred metadata and scheduler options for pp.x"},{name:"pseudo_family",required:!1,valid_types:"Str, NoneType",info:"The label of the pseudo family"},{name:"pwscf",required:!1,valid_types:"Data",info:"Inputs for final SCF calculation with the muon at the origin."},{name:"qe_settings",required:!1,valid_types:"Dict, NoneType",info:" Preferred settings for the calc, otherwise default is used"},{name:"sc_matrix",required:!1,valid_types:"List, NoneType",info:" List of length 1 for supercell size "},{name:"spin_pol_dft",required:!1,valid_types:"Bool, NoneType",info:"Spin-polarised DFT simulation or not"},{name:"structure",required:!1,valid_types:"StructureData, StructureData, NoneType",info:"Input initial structure"}],outputs:[{name:"all_index_uuid",required:!0,valid_types:"Dict",info:""},{name:"all_sites",required:!0,valid_types:"Dict",info:""},{name:"unique_sites",required:!0,valid_types:"Dict",info:""},{name:"unique_sites_dipolar",required:!1,valid_types:"List",info:""},{name:"unique_sites_hyperfine",required:!1,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:404,message:"The MusconvWorkChain subprocesses failed"},{status:405,message:"One of the PwRelaxWorkChain subprocesses failed"},{status:406,message:"One of the PwBaseWorkChain subprocesses failed"},{status:407,message:"One of the PPWorkChain subprocesses failed"},{status:407,message:"No supercells available: try to decrease mu_spacing."}]},class:"aiida_muon.workflows.find_muon:FindMuonWorkChain"}}},commits_count:86,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/positivemuon/aiida-muon",is_installable:"True"},"aiida-musconv":{entry_point_prefix:"musconv",code_home:"https://github.com/positivemuon/aiida-musconv",version_file:"raw.githubusercontent.com/positivemuon/aiida-musconv/main/aiida_musconv/__init__.py",pip_url:"git+https://github.com/positivemuon/aiida-musconv",name:"aiida-musconv",package_name:"aiida_musconv",hosted_on:"github.com",metadata:{description:"aiida-impuritysupercellconv is a plugin that allows to obtain converged supercell size for an interstitial impurity calculation.",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: Free To Use But Restricted","Natural Language :: English","Development Status :: 5 - Production/Stable","Framework :: AiiDA"],author:"Muon group Parma"},aiida_version:">=2.0,<3",entry_points:{"aiida.workflows":{impuritysupercellconv:"aiida_impuritysupercellconv.workflows.impuritysupercellconv:IsolatedImpurityWorkChain"}},commits_count:49,development_status:"stable",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E002'>E002</a>: Failed to import package aiida_musconv<pre>Traceback (most recent call last):
+</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'crystal.mpds' does not start with prefix 'mpds.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'crystal.cif' does not start with prefix 'mpds.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'crystal.aiida' does not start with prefix 'mpds.'"],summaryinfo:[{colorclass:"green",text:"Workflows",count:3}],pip_install_cmd:"pip install git+https://github.com/mpds-io/mpds-aiida",is_installable:"False"},"aiida-muon":{entry_point_prefix:"muon",code_home:"https://github.com/positivemuon/aiida-muon",version_file:"https://raw.githubusercontent.com/positivemuon/aiida-muon/main/aiida_muon/__init__.py",pip_url:"git+https://github.com/positivemuon/aiida-muon",name:"aiida-muon",package_name:"aiida_muon",hosted_on:"github.com",metadata:{description:"aiida-muon is allows to find candiate muon implantation sites and hyperfine field by DFT supercell relaxations and from further symmetry and kinetics analysis.  ",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: Free To Use But Restricted","Natural Language :: English","Development Status :: 5 - Production/Stable","Framework :: AiiDA"],author:"Muon group Parma"},aiida_version:">=2.0,<3",entry_points:{"aiida.workflows":{"muon.find_muon":{description:["FindMuonWorkChain finds the candidate implantation site for a positive muon.","    It first performs DFT relaxation calculations for a set of initial muon sites.","    It then analyzes the results of these calculations and finds candidate muon sites.","    If there are magnetic inequivalent sites not initially, they are recalculated","    It further calculates the muon contact hyperfine field at these candidate sites."],spec:{inputs:[{name:"relax",required:!0,valid_types:"Data",info:"Inputs for SCF calculations."},{name:"charge_supercell",required:!1,valid_types:"Bool, NoneType",info:"To run charged supercell for positive muon or not (neutral supercell)"},{name:"hubbard",required:!1,valid_types:"Bool, NoneType",info:"To check and get Hubbard U value or not"},{name:"impuritysupercellconv",required:!1,valid_types:"Data",info:"the preprocess MusconvWorkChain step, if needed."},{name:"impuritysupercellconv_metadata",required:!1,valid_types:"dict, NoneType",info:" Preferred metadata and scheduler options for impuritysupercellconv"},{name:"kpoints_distance",required:!1,valid_types:"Float",info:"The minimum desired distance in 1/Å between k-points in reciprocal space."},{name:"mag_dict",required:!1,valid_types:"Dict, NoneType",info:"magnetic dict created in protocols."},{name:"magmom",required:!1,valid_types:"List, NoneType",info:"List of 3D magnetic moments in Bohr magneton of the corresponding input structure if magnetic"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mu_spacing",required:!1,valid_types:"Float, NoneType",info:"Minimum distance in Angstrom between two starting muon positions  generated on a grid."},{name:"pp_code",required:!1,valid_types:"Code, NoneType",info:"The pp.x code-computer for post processing only if magmom is supplied"},{name:"pp_metadata",required:!1,valid_types:"dict, NoneType",info:" Preferred metadata and scheduler options for pp.x"},{name:"pseudo_family",required:!1,valid_types:"Str, NoneType",info:"The label of the pseudo family"},{name:"pwscf",required:!1,valid_types:"Data",info:"Inputs for final SCF calculation with the muon at the origin."},{name:"qe_settings",required:!1,valid_types:"Dict, NoneType",info:" Preferred settings for the calc, otherwise default is used"},{name:"sc_matrix",required:!1,valid_types:"List, NoneType",info:" List of length 1 for supercell size "},{name:"spin_pol_dft",required:!1,valid_types:"Bool, NoneType",info:"Spin-polarised DFT simulation or not"},{name:"structure",required:!1,valid_types:"StructureData, StructureData, NoneType",info:"Input initial structure"}],outputs:[{name:"all_index_uuid",required:!0,valid_types:"Dict",info:""},{name:"all_sites",required:!0,valid_types:"Dict",info:""},{name:"unique_sites",required:!0,valid_types:"Dict",info:""},{name:"unique_sites_dipolar",required:!1,valid_types:"List",info:""},{name:"unique_sites_hyperfine",required:!1,valid_types:"Dict",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:404,message:"The MusconvWorkChain subprocesses failed"},{status:405,message:"One of the PwRelaxWorkChain subprocesses failed"},{status:406,message:"One of the PwBaseWorkChain subprocesses failed"},{status:407,message:"One of the PPWorkChain subprocesses failed"},{status:407,message:"No supercells available: try to decrease mu_spacing."}]},class:"aiida_muon.workflows.find_muon:FindMuonWorkChain"}}},commits_count:81,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/positivemuon/aiida-muon",is_installable:"True"},"aiida-musconv":{entry_point_prefix:"musconv",code_home:"https://github.com/positivemuon/aiida-musconv",version_file:"raw.githubusercontent.com/positivemuon/aiida-musconv/main/aiida_musconv/__init__.py",pip_url:"git+https://github.com/positivemuon/aiida-musconv",name:"aiida-musconv",package_name:"aiida_musconv",hosted_on:"github.com",metadata:{description:"aiida-impuritysupercellconv is a plugin that allows to obtain converged supercell size for an interstitial impurity calculation.",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: Free To Use But Restricted","Natural Language :: English","Development Status :: 5 - Production/Stable","Framework :: AiiDA"],author:"Muon group Parma"},aiida_version:">=2.0,<3",entry_points:{"aiida.workflows":{impuritysupercellconv:"aiida_impuritysupercellconv.workflows.impuritysupercellconv:IsolatedImpurityWorkChain"}},commits_count:46,development_status:"stable",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E002'>E002</a>: Failed to import package aiida_musconv<pre>Traceback (most recent call last):
   File "<string>", line 1, in <module>
 ModuleNotFoundError: No module named 'aiida_musconv'
-</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'impuritysupercellconv' does not start with prefix 'musconv.'"],summaryinfo:[{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/positivemuon/aiida-musconv",is_installable:"True"},"aiida-nanotech-empa":{code_home:"https://github.com/nanotech-empa/aiida-nanotech-empa",development_status:"beta",entry_point_prefix:"nanotech_empa",pip_url:"git+https://github.com/nanotech-empa/aiida-nanotech-empa",name:"aiida-nanotech-empa",package_name:"aiida_nanotech_empa",hosted_on:"github.com",metadata:{description:"AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Topic :: Scientific/Engineering"],author:"nanotech@surfaces"},aiida_version:">=2.4.3,<3.0.0",entry_points:{"aiida.parsers":{"nanotech_empa.pp":"aiida_nanotech_empa.parsers:PpParser","nanotech_empa.cp2k_gw_parser":"aiida_nanotech_empa.parsers:Cp2kGwParser","nanotech_empa.cp2k_neb_parser":"aiida_nanotech_empa.parsers:Cp2kNebParser","nanotech_empa.gaussian.cubegen_pymol":"aiida_nanotech_empa.parsers.cubegen_pymol_parser:CubegenPymolParser","nanotech_empa.gaussian.casscf":"aiida_nanotech_empa.parsers:GaussianCasscfParser"},"aiida.calculations":{"nanotech_empa.stm":{description:["This is a StmCalculation."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"STM input parameters"},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"remote folder"},{name:"settings",required:!0,valid_types:"Dict",info:"special settings"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:StmCalculation"},"nanotech_empa.overlap":{description:["No description available"],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Overlap input parameters"},{name:"parent_mol_folder",required:!0,valid_types:"RemoteData",info:"molecule scf folder"},{name:"parent_slab_folder",required:!0,valid_types:"RemoteData",info:"slab scf folder"},{name:"settings",required:!0,valid_types:"Dict",info:"special settings"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:OverlapCalculation"},"nanotech_empa.afm":{description:["No description available"],spec:{inputs:[{name:"atomtypes",required:!0,valid_types:"SinglefileData",info:"atomtypes.ini file"},{name:"geo_no_labels",required:!0,valid_types:"SinglefileData",info:"geometry without spin labels file"},{name:"parameters",required:!0,valid_types:"Dict",info:"AFM input parameters"},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"remote folder"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:AfmCalculation"},"nanotech_empa.hrstm":{description:["No description available"],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"HRSTM input parameters"},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"scf folder"},{name:"ppm_calc_folder",required:!0,valid_types:"RemoteData",info:"ppm folder"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:HrstmCalculation"}},"aiida.workflows":{"nanotech_empa.nanoribbon":{description:["No description available"],spec:{inputs:[{name:"pp_code",required:!0,valid_types:"Code",info:""},{name:"projwfc_code",required:!0,valid_types:"Code",info:""},{name:"pseudo_family",required:!0,valid_types:"Str",info:"An alternative to specifying the pseudo potentials manually in `pseudos`: one can specify the name of an existing pseudo potential family and the work chain will generate the pseudos automatically based on the input structure."},{name:"pw_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"max_kpoints",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_nodes",required:!1,valid_types:"Int, NoneType",info:""},{name:"mem_node",required:!1,valid_types:"Int, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"num_export_bands",required:!1,valid_types:"Int, NoneType",info:""},{name:"optimize_cell",required:!1,valid_types:"Bool, NoneType",info:""},{name:"precision",required:!1,valid_types:"Float, NoneType",info:""},{name:"tot_charge",required:!1,valid_types:"Float, NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed."}]},class:"aiida_nanotech_empa.workflows.qe:NanoribbonWorkChain"},"nanotech_empa.gaussian.scf":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_name",required:!1,valid_types:"str",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"cubes_edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to bounding box [ang]."},{name:"cubes_n_occ",required:!1,valid_types:"Int, NoneType",info:"Number of occupied orbital cubes to generate"},{name:"cubes_n_virt",required:!1,valid_types:"Int, NoneType",info:"Number of virtual orbital cubes to generate"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"Spin multiplicity; 0 means RKS"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"the folder of a completed gaussian calculation"},{name:"wfn_stable_opt",required:!1,valid_types:"Bool, NoneType",info:"If true, perform wfn stability optimization."},{name:"wfn_stable_opt_min_basis",required:!1,valid_types:"Bool, NoneType",info:"If true, perform first a minimal basis stability opt."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianScfWorkChain"},"nanotech_empa.gaussian.relax":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"basis_set_scf",required:!1,valid_types:"Str, NoneType",info:"Basis set for SCF. If not present, SCF is skipped."},{name:"constraints",required:!1,valid_types:"List, NoneType",info:'Supported constraints: ("distance", n1, n2, d)'},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_name",required:!1,valid_types:"str",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"cubes_edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to bounding box [ang]."},{name:"cubes_n_occ",required:!1,valid_types:"Int, NoneType",info:"Number of occupied orbital cubes to generate"},{name:"cubes_n_virt",required:!1,valid_types:"Int, NoneType",info:"Number of virtual orbital cubes to generate"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"freq",required:!1,valid_types:"Bool, NoneType",info:"Also run vibrational analysis."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of automatic."},{name:"tight",required:!1,valid_types:"Bool, NoneType",info:"Use tight optimization criteria."},{name:"wfn_stable_opt",required:!1,valid_types:"Bool, NoneType",info:"if true, perform wfn stability optimization"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:380,message:"Vibrational analysis did not succeed."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianRelaxWorkChain"},"nanotech_empa.gaussian.delta_scf":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"the folder of a completed gaussian calculation"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianDeltaScfWorkChain"},"nanotech_empa.gaussian.natorb":{description:["No description available"],spec:{inputs:[{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"parent Gaussian calculation directory"},{name:"parent_calc_params",required:!0,valid_types:"Dict",info:"parent Gaussian calculation output parameters"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to molecule bounding box [ang]."},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"num_natural_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for SAVED natural orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"save_natorb_chk",required:!1,valid_types:"Bool, NoneType",info:"Save natural orbitals in the chk file.Can introduce errors for larger systems"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianNatOrbWorkChain"},"nanotech_empa.gaussian.spin":{description:["No description available"],spec:{inputs:[{name:"basis_set_opt",required:!0,valid_types:"Str",info:"basis_set for opt"},{name:"basis_set_scf",required:!0,valid_types:"Str",info:"basis_set for scf"},{name:"cubegen_code",required:!0,valid_types:"Code",info:""},{name:"formchk_code",required:!0,valid_types:"Code",info:""},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"multiplicity_list",required:!0,valid_types:"List",info:"spin multiplicities"},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianSpinWorkChain"},"nanotech_empa.gaussian.hf_mp2":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to molecule bounding box [ang]."},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"num_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for the mp2 orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"the folder of a completed gaussian calculation"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianHfMp2WorkChain"},"nanotech_empa.gaussian.constr_opt_chain":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"basis_set_scf",required:!1,valid_types:"Str, NoneType",info:"basis_set for SCF"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"extra_scf_mults",required:!1,valid_types:"List, NoneType",info:"Extra multiplicites for the SCF"},{name:"list_of_constraints",required:!1,valid_types:"List, NoneType",info:'Supported constraints: ("distance", n1, n2, d)'},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"tight",required:!1,valid_types:"Bool, NoneType",info:"Use tight optimization criteria."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianConstrOptChainWorkChain"},"nanotech_empa.gaussian.casscf":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"m",required:!0,valid_types:"Int",info:"Number of orbitals CAS(n,m)."},{name:"n",required:!0,valid_types:"Int",info:"Number of electrons CAS(n,m)."},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"parent Gaussian calculation directory"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mp2",required:!1,valid_types:"Bool, NoneType",info:"calculate the MP2 correction (CASMP2)."},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity"},{name:"num_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"uno",required:!1,valid_types:"Bool, NoneType",info:"Use the natural orbitals from the previous calculation."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianCasscfWorkChain"},"nanotech_empa.gaussian.casscf_series":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"Basis set"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"nm_list",required:!0,valid_types:"List",info:"Successive list of (n,m) tuples to run CAS(n,m)."},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"init_functional",required:!1,valid_types:"Str, NoneType",info:"Functional for the initial orbitals."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mp2",required:!1,valid_types:"Bool, NoneType",info:"calculate the MP2 correction (CASMP2)."},{name:"multiplicity_list",required:!1,valid_types:"List, NoneType",info:"spin multiplicity"},{name:"num_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"start_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Read starting orbitals from here instead."},{name:"start_uno",required:!1,valid_types:"Bool, NoneType",info:"Use natural orbitals of the start calculation."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain"},"nanotech_empa.cp2k.geo_opt":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the work chain (geo_opt_protocol)."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kGeoOptWorkChain"},"nanotech_empa.cp2k.fragment_separation":{description:["WorkChain to compute adsoprtion energy for a molecule on a substrate."],spec:{inputs:[{name:"auxilary_dictionaries",required:!0,valid_types:"Dict",info:"Dictionaries to append to the CP2K input dictionary right before the job submission. It is useful to add constraints and collective variables to the input."},{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:`
+</pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'impuritysupercellconv' does not start with prefix 'musconv.'"],summaryinfo:[{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/positivemuon/aiida-musconv",is_installable:"True"},"aiida-nanotech-empa":{code_home:"https://github.com/nanotech-empa/aiida-nanotech-empa",development_status:"beta",entry_point_prefix:"nanotech_empa",pip_url:"git+https://github.com/nanotech-empa/aiida-nanotech-empa",name:"aiida-nanotech-empa",package_name:"aiida_nanotech_empa",hosted_on:"github.com",metadata:{description:"AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Topic :: Scientific/Engineering"],author:"nanotech@surfaces"},aiida_version:">=2.4.3,<3.0.0",entry_points:{"aiida.parsers":{"nanotech_empa.pp":"aiida_nanotech_empa.parsers:PpParser","nanotech_empa.cp2k_gw_parser":"aiida_nanotech_empa.parsers:Cp2kGwParser","nanotech_empa.cp2k_neb_parser":"aiida_nanotech_empa.parsers:Cp2kNebParser","nanotech_empa.gaussian.cubegen_pymol":"aiida_nanotech_empa.parsers.cubegen_pymol_parser:CubegenPymolParser","nanotech_empa.gaussian.casscf":"aiida_nanotech_empa.parsers:GaussianCasscfParser"},"aiida.calculations":{"nanotech_empa.stm":{description:["This is a StmCalculation."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"STM input parameters"},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"remote folder"},{name:"settings",required:!0,valid_types:"Dict",info:"special settings"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:StmCalculation"},"nanotech_empa.overlap":{description:["No description available"],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Overlap input parameters"},{name:"parent_mol_folder",required:!0,valid_types:"RemoteData",info:"molecule scf folder"},{name:"parent_slab_folder",required:!0,valid_types:"RemoteData",info:"slab scf folder"},{name:"settings",required:!0,valid_types:"Dict",info:"special settings"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:OverlapCalculation"},"nanotech_empa.afm":{description:["No description available"],spec:{inputs:[{name:"atomtypes",required:!0,valid_types:"SinglefileData",info:"atomtypes.ini file"},{name:"geo_no_labels",required:!0,valid_types:"SinglefileData",info:"geometry without spin labels file"},{name:"parameters",required:!0,valid_types:"Dict",info:"AFM input parameters"},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"remote folder"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:AfmCalculation"},"nanotech_empa.hrstm":{description:["No description available"],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"HRSTM input parameters"},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"scf folder"},{name:"ppm_calc_folder",required:!0,valid_types:"RemoteData",info:"ppm folder"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_nanotech_empa.plugins:HrstmCalculation"}},"aiida.workflows":{"nanotech_empa.nanoribbon":{description:["No description available"],spec:{inputs:[{name:"pp_code",required:!0,valid_types:"Code",info:""},{name:"projwfc_code",required:!0,valid_types:"Code",info:""},{name:"pseudo_family",required:!0,valid_types:"Str",info:"An alternative to specifying the pseudo potentials manually in `pseudos`: one can specify the name of an existing pseudo potential family and the work chain will generate the pseudos automatically based on the input structure."},{name:"pw_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"max_kpoints",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_nodes",required:!1,valid_types:"Int, NoneType",info:""},{name:"mem_node",required:!1,valid_types:"Int, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"num_export_bands",required:!1,valid_types:"Int, NoneType",info:""},{name:"optimize_cell",required:!1,valid_types:"Bool, NoneType",info:""},{name:"precision",required:!1,valid_types:"Float, NoneType",info:""},{name:"tot_charge",required:!1,valid_types:"Float, NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed."}]},class:"aiida_nanotech_empa.workflows.qe:NanoribbonWorkChain"},"nanotech_empa.gaussian.scf":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"cdiis",required:!1,valid_types:"Bool, NoneType",info:"Conjugate Direct Inversion in the Iterative Subspace"},{name:"conver",required:!1,valid_types:"Int, NoneType",info:"the scf convergece threshold"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_name",required:!1,valid_types:"str",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"cubes_edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to bounding box [ang]."},{name:"cubes_n_occ",required:!1,valid_types:"Int, NoneType",info:"Number of occupied orbital cubes to generate"},{name:"cubes_n_virt",required:!1,valid_types:"Int, NoneType",info:"Number of virtual orbital cubes to generate"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"int",required:!1,valid_types:"Str, NoneType",info:"the integral grid"},{name:"maxcycle",required:!1,valid_types:"Int, NoneType",info:"the maximum number of scf cycles"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"Spin multiplicity; 0 means RKS"},{name:"nmr",required:!1,valid_types:"Bool, NoneType",info:"nmr calculation"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"the folder of a completed gaussian calculation"},{name:"wfn_stable_opt",required:!1,valid_types:"Bool, NoneType",info:"If true, perform wfn stability optimization."},{name:"wfn_stable_opt_min_basis",required:!1,valid_types:"Bool, NoneType",info:"If true, perform first a minimal basis stability opt."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianScfWorkChain"},"nanotech_empa.gaussian.relax":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"basis_set_scf",required:!1,valid_types:"Str, NoneType",info:"Basis set for SCF. If not present, SCF is skipped."},{name:"cdiis",required:!1,valid_types:"Bool, NoneType",info:"Conjugate Direct Inversion in the Iterative Subspace"},{name:"constraints",required:!1,valid_types:"List, NoneType",info:'Supported constraints: ("distance", n1, n2, d)'},{name:"conver",required:!1,valid_types:"Int, NoneType",info:"the scf convergece threshold"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_name",required:!1,valid_types:"str",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"cubes_edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to bounding box [ang]."},{name:"cubes_n_occ",required:!1,valid_types:"Int, NoneType",info:"Number of occupied orbital cubes to generate"},{name:"cubes_n_virt",required:!1,valid_types:"Int, NoneType",info:"Number of virtual orbital cubes to generate"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"freq",required:!1,valid_types:"Bool, NoneType",info:"Also run vibrational analysis."},{name:"int",required:!1,valid_types:"Str, NoneType",info:"the integral grid"},{name:"maxcycle",required:!1,valid_types:"Int, NoneType",info:"the maximum number of scf cycles"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of automatic."},{name:"tight",required:!1,valid_types:"Bool, NoneType",info:"Use tight optimization criteria."},{name:"wfn_stable_opt",required:!1,valid_types:"Bool, NoneType",info:"if true, perform wfn stability optimization"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:380,message:"Vibrational analysis did not succeed."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianRelaxWorkChain"},"nanotech_empa.gaussian.delta_scf":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"the folder of a completed gaussian calculation"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianDeltaScfWorkChain"},"nanotech_empa.gaussian.natorb":{description:["No description available"],spec:{inputs:[{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"parent Gaussian calculation directory"},{name:"parent_calc_params",required:!0,valid_types:"Dict",info:"parent Gaussian calculation output parameters"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to molecule bounding box [ang]."},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"num_natural_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for SAVED natural orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"save_natorb_chk",required:!1,valid_types:"Bool, NoneType",info:"Save natural orbitals in the chk file.Can introduce errors for larger systems"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianNatOrbWorkChain"},"nanotech_empa.gaussian.spin":{description:["No description available"],spec:{inputs:[{name:"basis_set_opt",required:!0,valid_types:"Str",info:"basis_set for opt"},{name:"basis_set_scf",required:!0,valid_types:"Str",info:"basis_set for scf"},{name:"cubegen_code",required:!0,valid_types:"Code",info:""},{name:"formchk_code",required:!0,valid_types:"Code",info:""},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"multiplicity_list",required:!0,valid_types:"List",info:"spin multiplicities"},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianSpinWorkChain"},"nanotech_empa.gaussian.hf_mp2":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"cubegen_parser_params",required:!1,valid_types:"Dict, NoneType",info:"Additional parameters to cubegen parser."},{name:"edge_space",required:!1,valid_types:"Float, NoneType",info:"Extra cube space in addition to molecule bounding box [ang]."},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"num_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for the mp2 orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"the folder of a completed gaussian calculation"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"Multiplicity and number of el. doesn't match."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianHfMp2WorkChain"},"nanotech_empa.gaussian.constr_opt_chain":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"basis_set_scf",required:!1,valid_types:"Str, NoneType",info:"basis_set for SCF"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"extra_scf_mults",required:!1,valid_types:"List, NoneType",info:"Extra multiplicites for the SCF"},{name:"list_of_constraints",required:!1,valid_types:"List, NoneType",info:'Supported constraints: ("distance", n1, n2, d)'},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"tight",required:!1,valid_types:"Bool, NoneType",info:"Use tight optimization criteria."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianConstrOptChainWorkChain"},"nanotech_empa.gaussian.casscf":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"m",required:!0,valid_types:"Int",info:"Number of orbitals CAS(n,m)."},{name:"n",required:!0,valid_types:"Int",info:"Number of electrons CAS(n,m)."},{name:"parent_calc_folder",required:!0,valid_types:"RemoteData",info:"parent Gaussian calculation directory"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mp2",required:!1,valid_types:"Bool, NoneType",info:"calculate the MP2 correction (CASMP2)."},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity"},{name:"num_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"uno",required:!1,valid_types:"Bool, NoneType",info:"Use the natural orbitals from the previous calculation."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianCasscfWorkChain"},"nanotech_empa.gaussian.casscf_series":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"Basis set"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"nm_list",required:!0,valid_types:"List",info:"Successive list of (n,m) tuples to run CAS(n,m)."},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"cubegen_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"formchk_code",required:!1,valid_types:"Code, NoneType",info:""},{name:"init_functional",required:!1,valid_types:"Str, NoneType",info:"Functional for the initial orbitals."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"mp2",required:!1,valid_types:"Bool, NoneType",info:"calculate the MP2 correction (CASMP2)."},{name:"multiplicity_list",required:!1,valid_types:"List, NoneType",info:"spin multiplicity"},{name:"num_orbital_cubes",required:!1,valid_types:"Int, NoneType",info:"Generate cubes for orbitals (n*occ and n*virt)."},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"start_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Read starting orbitals from here instead."},{name:"start_uno",required:!1,valid_types:"Bool, NoneType",info:"Use natural orbitals of the start calculation."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:302,message:"Input options are invalid."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain"},"nanotech_empa.gaussian.nics":{description:["No description available"],spec:{inputs:[{name:"basis_set",required:!0,valid_types:"Str",info:"basis_set"},{name:"functional",required:!0,valid_types:"Str",info:"xc functional"},{name:"gaussian_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"input geometry"},{name:"empirical_dispersion",required:!1,valid_types:"Str, NoneType",info:'Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")'},{name:"height",required:!1,valid_types:"Float, NoneType",info:"Height of NICS centers"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:"spin multiplicity; 0 means RKS"},{name:"opt",required:!1,valid_types:"Bool, NoneType",info:"False do not optimize structure"},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Use custom metadata.options instead of the automatic ones."},{name:"wfn_stable_opt",required:!1,valid_types:"Bool, NoneType",info:"if true, perform wfn stability optimization"}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.gaussian:GaussianNicsWorkChain"},"nanotech_empa.cp2k.geo_opt":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the work chain (geo_opt_protocol)."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kGeoOptWorkChain"},"nanotech_empa.cp2k.fragment_separation":{description:["WorkChain to compute adsoprtion energy for a molecule on a substrate."],spec:{inputs:[{name:"auxilary_dictionaries",required:!0,valid_types:"Dict",info:"Dictionaries to append to the CP2K input dictionary right before the job submission. It is useful to add constraints and collective variables to the input."},{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:`
         multiplicities, dictionary: multiplicity of each fragment. Use 'all' to specify the multiplicity of the whole system.
         magnetization_per_site: Magnetization per site of the whole system.
             Magnetization per site of the fragments will be extracted automatically.
         charges, dictionary: Charges of each fragment. No need to specify the charge of the full system
             as it would be computed automatically.
         uks: Use unrestricted Kohn-Sham.
-        `},{name:"fragments",required:!0,valid_types:"List",info:"List of indices of atoms defining individual fragments."},{name:"structure",required:!0,valid_types:"StructureData",info:"A molecule on a substrate."},{name:"fixed_atoms",required:!1,valid_types:"List, NoneType",info:"Fixed atoms of the whole system. Fixed atoms of the fragments will be extracted automatically."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"int",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol used by the work chain (geo_opt_protocol)."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kFragmentSeparationWorkChain"},"nanotech_empa.cp2k.ads_gw_ic":{description:["WorkChain to run GW and IC for an adsorbed system","","    Two different ways to run:","    1) geometry of a molecule adsorbed on a substrate","    2) isolated molecule & adsorption height"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"A molecule on a substrate or an isolated molecule."},{name:"ads_height",required:!1,valid_types:"Float, NoneType",info:"Adsoprtion height from the molecular geometrical center.Required if an isolated molecule is specified."},{name:"geometry_mode",required:!1,valid_types:"Str, NoneType",info:"Possibilities: ads_geo, gas_opt"},{name:"magnetization_per_site",required:!1,valid_types:"List, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:""},{name:"options",required:!1,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kMoleculeGwWorkChain."},{name:"substrate",required:!1,valid_types:"Str",info:"Substrate type, determines the image charge plane."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:380,message:"Specified substrate is not supported."},{status:381,message:"Structure analysis failed."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kAdsorbedGwIcWorkChain"},"nanotech_empa.cp2k.molecule_gw":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"debug",required:!1,valid_types:"Bool, NoneType",info:"Run with fast parameters for debugging."},{name:"magnetization_per_site",required:!1,valid_types:"List, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:""},{name:"options",required:!1,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Either 'gapw_std', 'gapw_hq', 'gpw_std'"},{name:"run_image_charge",required:!1,valid_types:"Bool, NoneType",info:"Run the image charge correction calculation."},{name:"z_ic_plane",required:!1,valid_types:"Float, NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:381,message:"SCF of the first step did not converge."},{status:382,message:"SCF of the second step did not converge."},{status:383,message:"SCF produced a negative gap."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeGwWorkChain"},"nanotech_empa.cp2k.mol_opt_gw":{description:["WorkChain to  optimize molecule and run GW:","","    Two different ways to run:","    1) optimize geo and run gw","    2) run gw"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"An isolated molecule."},{name:"debug",required:!1,valid_types:"Bool, NoneType",info:"Run with fast parameters for debugging."},{name:"geo_opt",required:!1,valid_types:"Bool, NoneType",info:"Perform geo opt step."},{name:"magnetization_per_site",required:!1,valid_types:"List, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:""},{name:"options",required:!1,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the GW workchain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeOptGwWorkChain"},"nanotech_empa.cp2k.pdos":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"molecule_indices",required:!0,valid_types:"List",info:""},{name:"options",required:!0,valid_types:"int",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"overlap_code",required:!0,valid_types:"Code",info:""},{name:"overlap_params",required:!0,valid_types:"Dict",info:""},{name:"pdos_lists",required:!0,valid_types:"List",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"Coordinates of the whole system."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain workchain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kPdosWorkChain"},"nanotech_empa.cp2k.orbitals":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"spm_code",required:!0,valid_types:"Code",info:""},{name:"spm_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kOrbitalsWorkChain"},"nanotech_empa.cp2k.stm":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"spm_code",required:!0,valid_types:"Code",info:""},{name:"spm_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kStmWorkChain"},"nanotech_empa.cp2k.afm":{description:["No description available"],spec:{inputs:[{name:"afm_2pp_code",required:!0,valid_types:"Code",info:""},{name:"afm_2pp_params",required:!0,valid_types:"Dict",info:""},{name:"afm_pp_code",required:!0,valid_types:"Code",info:""},{name:"afm_pp_params",required:!0,valid_types:"Dict",info:""},{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kAfmWorkChain"},"nanotech_empa.cp2k.hrstm":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"hrstm_code",required:!0,valid_types:"Code",info:""},{name:"hrstm_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"ppm_code",required:!0,valid_types:"Code",info:""},{name:"ppm_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The 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NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kDiagWorkChain"},"nanotech_empa.cp2k.replica":{description:["Workflow to run Replica Chain calculations with CP2K."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kBaseWorkChain."},{name:"restart_from",required:!1,valid_types:"Str, NoneType",info:""}],outputs:[{name:"details",required:!0,valid_types:"Dict",info:""},{name:"structures",required:!0,valid_types:"StructureData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One geo opt failed"}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kReplicaWorkChain"},"nanotech_empa.cp2k.neb":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"neb_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."},{name:"replicas",required:!1,valid_types:"StructureData",info:"nodes of input replicas"},{name:"restart_from",required:!1,valid_types:"Str, NoneType",info:""},{name:"wfn_cp_commands",required:!1,valid_types:"Str, NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:380,message:"no structures specified"},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kNebWorkChain"},"nanotech_empa.cp2k.phonons":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"phonons_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kGeoOptWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kPhononsWorkChain"}},"aiida.schedulers":{slurm_ethz_euler:"aiida_nanotech_empa.schedulers:ETHZEulerSlurmScheduler"}},commits_count:16,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (stable) does not match development_status in metadata (beta)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'slurm_ethz_euler' does not start with prefix 'nanotech_empa.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:4},{colorclass:"brown",text:"Parsers",count:5},{colorclass:"green",text:"Workflows",count:24},{colorclass:"orange",text:"Other (Schedulers)",count:1}],pip_install_cmd:"pip install git+https://github.com/nanotech-empa/aiida-nanotech-empa",is_installable:"True"},"aiida-nims-scheduler":{code_home:"https://github.com/atztogo/aiida-nims-scheduler",development_status:"stable",documentation_url:"https://github.com/atztogo/aiida-nims-scheduler",entry_point_prefix:"nims_scheduler",pip_url:"git+https://github.com/atztogo/aiida-nims-scheduler",name:"aiida-nims-scheduler",package_name:"aiida_nims_scheduler",hosted_on:"github.com",metadata:{description:"NIMS supercomputer scheduler",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Development Status :: 3 - Alpha","Framework :: AiiDA"],author:"Atsushi Togo"},aiida_version:">=2.0,<3",entry_points:{"aiida.schedulers":{nims_scheduler:"aiida_nims_scheduler.schedulers.pbs_nims:PbsNimsScheduler"}},commits_count:34,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (alpha) does not match development_status in metadata (stable)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"orange",text:"Other (Schedulers)",count:1}],pip_install_cmd:"pip install git+https://github.com/atztogo/aiida-nims-scheduler",is_installable:"True"},"aiida-nwchem":{code_home:"https://github.com/aiidateam/aiida-nwchem",documentation_url:"https://aiida-nwchem.readthedocs.io/",entry_point_prefix:"nwchem",pip_url:"aiida-nwchem",plugin_info:"https://raw.githubusercontent.com/aiidateam/aiida-nwchem/master/setup.json",name:"aiida-nwchem",package_name:"aiida_nwchem",hosted_on:"github.com",metadata:{release_date:"2023-08-22",description:"The official AiiDA plugin for NWChem",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering"],version:"3.0.1"},aiida_version:">=2.0,<3.0",entry_points:{"aiida.calculations":{"nwchem.base":{description:["Base calculation class for NWChem."],spec:{inputs:[{name:"input_file",required:!0,valid_types:"SinglefileData",info:"NWChem input file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"restart_folder",required:!1,valid_types:"RemoteData, FolderData, NoneType",info:"Remote directory of a completed NWChem calculation to restart from."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Required output files are missing."},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"The stdout output file could not be read."},{status:312,message:"The stdout output file was incomplete."},{status:313,message:"The stdout contains multiple calculations"},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception."}]},class:"aiida_nwchem.calculations.nwchem:NwchemBaseCalculation"},"nwchem.nwchem":{description:["Base calculation class for NWChem.","","    Synthesizes NWChem input file from parameter dictionary and StructureData."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure, with or without a cell"},{name:"add_cell",required:!1,valid_types:"Bool",info:"The input structure, with or without a cell"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"restart_folder",required:!1,valid_types:"RemoteData, FolderData, NoneType",info:"Remote directory of a completed NWChem calculation to restart from."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Required output files are missing."},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"The stdout output file could not be read."},{status:312,message:"The stdout output file was incomplete."},{status:313,message:"The stdout contains multiple calculations"},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception."}]},class:"aiida_nwchem.calculations.nwchem:NwchemCalculation"}},"aiida.parsers":{"nwchem.nwchem":"aiida_nwchem.parsers.nwchem:NwchemBaseParser"},"aiida.workflows":{"nwchem.base":{description:["Workchain to run an NWChem calculation with automated error handling and restarts."],spec:{inputs:[{name:"nwchem",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_nwchem.workflows.base:NwchemBaseWorkChain"}}},commits_count:0,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-nwchem",is_installable:"True"},"aiida-open_circuit_voltage":{entry_point_prefix:"quantumespresso.ocv",code_home:"https://github.com/tsthakur/aiida-open_circuit_voltage",name:"aiida-open_circuit_voltage",package_name:"aiida_open_circuit_voltage",hosted_on:"github.com",metadata:{author:"Tushar Thakur",author_email:"tushar.thakur@epfl.ch",version:"0.2.0",description:"The AiiDA plugin to calculate ocv at various charge of states using QE",classifiers:["Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Development Status :: 4 - Beta","Natural Language :: English","Intended Audience :: Science/Research"]},aiida_version:">=1.1.0",entry_points:{"aiida.workflows":{"quantumespresso.ocv.ocvwc":"aiida_open_circuit_voltage.workflows.workchain:OCVWorkChain"}},commits_count:6,development_status:"beta",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W009'>W009</a>: Prefix 'quantumespresso.ocv' does not follow naming convention."],summaryinfo:[{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"Missing, see source code repository"},"aiida-optimize":{code_home:"https://github.com/greschd/aiida-optimize",documentation_url:"https://aiida-optimize.readthedocs.io",entry_point_prefix:"optimize",pip_url:"aiida-optimize",plugin_info:"https://raw.githubusercontent.com/greschd/aiida-optimize/master/setup.json",name:"aiida-optimize",package_name:"aiida_optimize",hosted_on:"github.com",metadata:{release_date:"2023-03-30",description:"AiiDA Plugin for running optimization algorithms.",author:"Dominik Gresch",author_email:"greschd@gmx.ch",license:"Apache 2.0",home_page:"https://aiida-optimize.readthedocs.io/",classifiers:["Development Status :: 5 - Production/Stable","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: Apache Software License","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"1.0.2"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.workflows":{"optimize.optimize":{description:["Runs an optimization procedure, given an optimization engine that defines the optimization","    algorithm, and a process which evaluates the function to be optimized."],spec:{inputs:[{name:"engine",required:!0,valid_types:"Str",info:"Engine that runs the optimization."},{name:"engine_kwargs",required:!0,valid_types:"Dict",info:"Keyword arguments passed to the optimization engine."},{name:"evaluate_process",required:!0,valid_types:"Str",info:"Process which produces the result to be optimized."},{name:"evaluate",required:!1,valid_types:"",info:"Inputs that are passed to all evaluation processes."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"optimal_process_output",required:!0,valid_types:"",info:"Output value of the optimal evaluation process."},{name:"optimal_process_uuid",required:!0,valid_types:"",info:"UUID of the optimal evaluation process."},{name:"engine_outputs",required:!1,valid_types:"",info:""},{name:"optimal_process_input",required:!1,valid_types:"",info:"Input value of the optimal evaluation process."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Optimization failed because one of the evaluate processes did not finish ok."},{status:202,message:"Optimization failed because the engine did not finish ok."}]},class:"aiida_optimize._optimization_workchain:OptimizationWorkChain"},"optimize.wrappers.add_inputs":{description:["Wrapper workchain that takes inputs as keys and values and passes it","    on to a sub-process. This enables taking a process which was not","    designed to be used in optimization, and optimize with respect to","    some arbitrary input. Inputs which always remain the same can be","    specified in the ``inputs`` namespace, whereas the inputs to be","    optimized are given through the ``added_input_keys`` and","    ``added_input_values`` inputs.","","    The outputs of the wrapper workchain are the same as those of","    the wrapped process.","",'    The "added" inputs can only be BaseType sub-classes, or',"    attributes of a Dict. For each input, its port location is given",'    in the "added_input_keys" input. For example, ``x.y`` would set',"    the ``y`` input in the ``x`` namespace.","","    For cases where the input is a Dict attribute, the (possibly nested) attribute name is given after a colon. That means ``x:a.b`` would","    set the ``['a']['b']`` attribute of the ``Dict`` given in the ``x``","    input.","","    In cases where only a single input needs to be added, they can be","    specified directly instead of wrapped in a List."],spec:{inputs:[{name:"added_input_keys",required:!0,valid_types:"List, Str",info:"Specifies the location of each added input."},{name:"added_input_values",required:!0,valid_types:"List, BaseType",info:"Values of the added inputs to be passed into the sub-process."},{name:"sub_process",required:!0,valid_types:"Str",info:"The class of the process that should be wrapped."},{name:"inputs",required:!1,valid_types:"",info:"Inputs to be passed on to the sub-process."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Workchain failed because the sub-process did not finish ok."}]},class:"aiida_optimize.wrappers._add_inputs:AddInputsWorkChain"},"optimize.wrappers.concatenate":{description:["Allows concatenating an arbitrary number of sub-processes.","","    A wrapper workchain that allows concatenating an arbitrary number","    of sub-processes. Outputs of one processes can be configured to","    be passed to the next one."],spec:{inputs:[{name:"output_input_mappings",required:!0,valid_types:"List",info:"Defines how inputs are passed between sub-processes. Each list entry entry has the form `((process_label_a, process_label_b), mapping)`, and defines outputs of process A to be passed to process B. The `mapping` values are dictionaries `{'output_name': 'input_name'}` giving the output name (in process A) and input name (in process B) for each value to pass."},{name:"process_inputs",required:!0,valid_types:"",info:"Inputs which are passed on to the sub-processes. The inputs should be grouped into a namespace identified by the process label."},{name:"process_labels",required:!0,valid_types:"List",info:"A list of pairs (label, process_name). The labels can be any string, the process_name needs to be loadable by `aiida_optimize.process_inputs.load_object`, and defines which process is being run."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"process_outputs",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:200,message:"Workchain failed because a sub-process failed."}]},class:"aiida_optimize.wrappers._concatenate:ConcatenateWorkChain"},"optimize.wrappers.create_evaluate":{description:["Wrapper workchain to combine two processes: The first process _creates_","    a result, and the second _evaluates_ that result.","","    The purpose of this workchain is to facilitate optimization of processes","    which don't natively produce an output that can be optimized, by only","    having to add the 'evaluation' part."],spec:{inputs:[{name:"create",required:!0,valid_types:"",info:"Inputs which are passed on to the create sub-process."},{name:"create_process",required:!0,valid_types:"Str",info:"The sub-process which performs the create step."},{name:"evaluate_process",required:!0,valid_types:"Str",info:"The sub-process which performs the evaluate step."},{name:"output_input_mapping",required:!0,valid_types:"Dict",info:"A mapping from output names of the create process to input names of the evaluate process. These outputs (if present) are forwarded to the evaluate process."},{name:"evaluate",required:!1,valid_types:"",info:"Inputs which are passed on to the evaluate sub-process."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"create",required:!0,valid_types:"",info:""},{name:"evaluate",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Workchain failed because the 'create' sub-process failed."},{status:202,message:"Workchain failed because the 'evaluate' sub-process failed."}]},class:"aiida_optimize.wrappers._create_evaluate:CreateEvaluateWorkChain"}}},commits_count:0,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"green",text:"Workflows",count:4}],pip_install_cmd:"pip install aiida-optimize",is_installable:"True"},"aiida-orca":{code_home:"https://github.com/pzarabadip/aiida-orca",development_status:"stable",documentation_url:"https://aiida-orca.readthedocs.io/",entry_point_prefix:"orca",pip_url:"git+https://github.com/pzarabadip/aiida-orca",name:"aiida-orca",package_name:"aiida_orca",hosted_on:"github.com",metadata:{author:"Pezhman Zarabadi-Poor",author_email:"pzarabadip@gmail.com",version:"0.5.1",description:"AiiDA plugin for ORCA code",classifiers:["Environment :: Plugins","Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Framework :: AiiDA"]},aiida_version:">=1.0.0,<2.0.0",entry_points:{"aiida.calculations":{orca_main:"aiida_orca.calculations:OrcaCalculation",orca_asa:"aiida_orca.calculations:OrcaAsaCalculation"},"aiida.parsers":{orca_base_parser:"aiida_orca.parsers:OrcaBaseParser"},"aiida.workflows":{"orca.base":{description:["Workchain to run a orca calculation with automated error handling and restarts."],spec:{inputs:[{name:"orca",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"the results of the calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"relaxed_structure",required:!1,valid_types:"StructureData",info:"relaxed structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unidentified unrecoverable error."},{status:301,message:"The sub process excepted."},{status:301,message:"The calculation failed with an unrecoverable error coming from aiida-orca."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_orca.workchains:OrcaBaseWorkChain"}}},commits_count:0,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/pzarabadip/aiida-orca",is_installable:"True"},"aiida-phonopy":{code_home:"https://github.com/aiida-phonopy/aiida-phonopy",documentation_url:"https://aiida-phonopy.readthedocs.io/",entry_point_prefix:"phonopy",pip_url:"aiida-phonopy",plugin_info:"https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/master/setup.json",name:"aiida-phonopy",package_name:"aiida_phonopy",hosted_on:"github.com",metadata:{release_date:"2023-12-09",description:"The official AiiDA plugin for Phonopy",author_email:"Lorenzo Bastonero <bastonero.lorenzo@gmail.com>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics"],version:"1.1.4"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{"phonopy.phonopy":{description:["Base `CalcJob` implementation for Phonopy post-processing."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:`Phonopy parameters (\`setting tags\`) for post processing. The following tags, along their type, are allowed:
+        `},{name:"fragments",required:!0,valid_types:"List",info:"List of indices of atoms defining individual fragments."},{name:"structure",required:!0,valid_types:"StructureData",info:"A molecule on a substrate."},{name:"fixed_atoms",required:!1,valid_types:"List, NoneType",info:"Fixed atoms of the whole system. Fixed atoms of the fragments will be extracted automatically."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"int",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol used by the work chain (geo_opt_protocol)."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kFragmentSeparationWorkChain"},"nanotech_empa.cp2k.ads_gw_ic":{description:["WorkChain to run GW and IC for an adsorbed system","","    Two different ways to run:","    1) geometry of a molecule adsorbed on a substrate","    2) isolated molecule & adsorption height"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"A molecule on a substrate or an isolated molecule."},{name:"ads_height",required:!1,valid_types:"Float, NoneType",info:"Adsoprtion height from the molecular geometrical center.Required if an isolated molecule is specified."},{name:"geometry_mode",required:!1,valid_types:"Str, NoneType",info:"Possibilities: ads_geo, gas_opt"},{name:"magnetization_per_site",required:!1,valid_types:"List, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:""},{name:"options",required:!1,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kMoleculeGwWorkChain."},{name:"substrate",required:!1,valid_types:"Str",info:"Substrate type, determines the image charge plane."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:380,message:"Specified substrate is not supported."},{status:381,message:"Structure analysis failed."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kAdsorbedGwIcWorkChain"},"nanotech_empa.cp2k.molecule_gw":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"debug",required:!1,valid_types:"Bool, NoneType",info:"Run with fast parameters for debugging."},{name:"magnetization_per_site",required:!1,valid_types:"List, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:""},{name:"options",required:!1,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Either 'gapw_std', 'gapw_hq', 'gpw_std'"},{name:"run_image_charge",required:!1,valid_types:"Bool, NoneType",info:"Run the image charge correction calculation."},{name:"z_ic_plane",required:!1,valid_types:"Float, NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:381,message:"SCF of the first step did not converge."},{status:382,message:"SCF of the second step did not converge."},{status:383,message:"SCF produced a negative gap."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeGwWorkChain"},"nanotech_empa.cp2k.mol_opt_gw":{description:["WorkChain to  optimize molecule and run GW:","","    Two different ways to run:","    1) optimize geo and run gw","    2) run gw"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"An isolated molecule."},{name:"debug",required:!1,valid_types:"Bool, NoneType",info:"Run with fast parameters for debugging."},{name:"geo_opt",required:!1,valid_types:"Bool, NoneType",info:"Perform geo opt step."},{name:"magnetization_per_site",required:!1,valid_types:"List, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"multiplicity",required:!1,valid_types:"Int, NoneType",info:""},{name:"options",required:!1,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the GW workchain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeOptGwWorkChain"},"nanotech_empa.cp2k.pdos":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"molecule_indices",required:!0,valid_types:"List",info:""},{name:"options",required:!0,valid_types:"int",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"overlap_code",required:!0,valid_types:"Code",info:""},{name:"overlap_params",required:!0,valid_types:"Dict",info:""},{name:"pdos_lists",required:!0,valid_types:"List",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:"Coordinates of the whole system."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain workchain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kPdosWorkChain"},"nanotech_empa.cp2k.orbitals":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"spm_code",required:!0,valid_types:"Code",info:""},{name:"spm_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kOrbitalsWorkChain"},"nanotech_empa.cp2k.stm":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"spm_code",required:!0,valid_types:"Code",info:""},{name:"spm_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kStmWorkChain"},"nanotech_empa.cp2k.afm":{description:["No description available"],spec:{inputs:[{name:"afm_2pp_code",required:!0,valid_types:"Code",info:""},{name:"afm_2pp_params",required:!0,valid_types:"Dict",info:""},{name:"afm_pp_code",required:!0,valid_types:"Code",info:""},{name:"afm_pp_params",required:!0,valid_types:"Dict",info:""},{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kAfmWorkChain"},"nanotech_empa.cp2k.hrstm":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"hrstm_code",required:!0,valid_types:"Code",info:""},{name:"hrstm_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"ppm_code",required:!0,valid_types:"Code",info:""},{name:"ppm_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kHrstmWorkChain"},"nanotech_empa.cp2k.diag":{description:["No description available"],spec:{inputs:[{name:"cp2k_code",required:!0,valid_types:"Code",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"dft_params",required:!1,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"options",required:!1,valid_types:"Dict, NoneType",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"pdos_lists",required:!1,valid_types:"List, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kBaseWorkChain."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kDiagWorkChain"},"nanotech_empa.cp2k.replica":{description:["Workflow to run Replica Chain calculations with CP2K."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kBaseWorkChain."},{name:"restart_from",required:!1,valid_types:"Str, NoneType",info:""}],outputs:[{name:"details",required:!0,valid_types:"Dict",info:""},{name:"structures",required:!0,valid_types:"StructureData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One geo opt failed"}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kReplicaWorkChain"},"nanotech_empa.cp2k.neb":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"neb_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kDiagWorkChain."},{name:"replicas",required:!1,valid_types:"StructureData",info:"nodes of input replicas"},{name:"restart_from",required:!1,valid_types:"Str, NoneType",info:""},{name:"wfn_cp_commands",required:!1,valid_types:"Str, NoneType",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:380,message:"no structures specified"},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kNebWorkChain"},"nanotech_empa.cp2k.phonons":{description:["No description available"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"phonons_params",required:!0,valid_types:"Dict",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kGeoOptWorkChain."}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps of the work chain failed."}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kPhononsWorkChain"},"nanotech_empa.cp2k.reftraj":{description:["Workflow to run Replica Chain calculations with CP2K."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:""},{name:"dft_params",required:!0,valid_types:"Dict",info:""},{name:"options",required:!0,valid_types:"dict",info:"Define options for the cacluations: walltime, memory, CPUs, etc."},{name:"sys_params",required:!0,valid_types:"Dict",info:""},{name:"trajectory",required:!0,valid_types:"TrajectoryData",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"num_batches",required:!1,valid_types:"Int",info:""},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:""},{name:"protocol",required:!1,valid_types:"Str, NoneType",info:"Protocol supported by the Cp2kBaseWorkChain."},{name:"restart",required:!1,valid_types:"Bool, NoneType",info:""}],outputs:[{name:"details",required:!0,valid_types:"Dict",info:""},{name:"structures",required:!0,valid_types:"StructureData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:390,message:"One or more steps failed"}]},class:"aiida_nanotech_empa.workflows.cp2k:Cp2kRefTrajWorkChain"}},"aiida.schedulers":{slurm_ethz_euler:"aiida_nanotech_empa.schedulers:ETHZEulerSlurmScheduler"}},commits_count:18,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (stable) does not match development_status in metadata (beta)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'slurm_ethz_euler' does not start with prefix 'nanotech_empa.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:4},{colorclass:"brown",text:"Parsers",count:5},{colorclass:"green",text:"Workflows",count:26},{colorclass:"orange",text:"Other (Schedulers)",count:1}],pip_install_cmd:"pip install git+https://github.com/nanotech-empa/aiida-nanotech-empa",is_installable:"True"},"aiida-nims-scheduler":{code_home:"https://github.com/atztogo/aiida-nims-scheduler",development_status:"stable",documentation_url:"https://github.com/atztogo/aiida-nims-scheduler",entry_point_prefix:"nims_scheduler",pip_url:"git+https://github.com/atztogo/aiida-nims-scheduler",name:"aiida-nims-scheduler",package_name:"aiida_nims_scheduler",hosted_on:"github.com",metadata:{description:"NIMS supercomputer scheduler",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Development Status :: 3 - Alpha","Framework :: AiiDA"],author:"Atsushi Togo"},aiida_version:">=2.0,<3",entry_points:{"aiida.schedulers":{nims_scheduler:"aiida_nims_scheduler.schedulers.pbs_nims:PbsNimsScheduler"}},commits_count:34,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (alpha) does not match development_status in metadata (stable)","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"orange",text:"Other (Schedulers)",count:1}],pip_install_cmd:"pip install git+https://github.com/atztogo/aiida-nims-scheduler",is_installable:"True"},"aiida-nwchem":{code_home:"https://github.com/aiidateam/aiida-nwchem",documentation_url:"https://aiida-nwchem.readthedocs.io/",entry_point_prefix:"nwchem",pip_url:"aiida-nwchem",plugin_info:"https://raw.githubusercontent.com/aiidateam/aiida-nwchem/master/setup.json",name:"aiida-nwchem",package_name:"aiida_nwchem",hosted_on:"github.com",metadata:{release_date:"2023-08-22",description:"The official AiiDA plugin for NWChem",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering"],version:"3.0.1"},aiida_version:">=2.0,<3.0",entry_points:{"aiida.calculations":{"nwchem.base":{description:["Base calculation class for NWChem."],spec:{inputs:[{name:"input_file",required:!0,valid_types:"SinglefileData",info:"NWChem input file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"restart_folder",required:!1,valid_types:"RemoteData, FolderData, NoneType",info:"Remote directory of a completed NWChem calculation to restart from."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Required output files are missing."},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"The stdout output file could not be read."},{status:312,message:"The stdout output file was incomplete."},{status:313,message:"The stdout contains multiple calculations"},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception."}]},class:"aiida_nwchem.calculations.nwchem:NwchemBaseCalculation"},"nwchem.nwchem":{description:["Base calculation class for NWChem.","","    Synthesizes NWChem input file from parameter dictionary and StructureData."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure, with or without a cell"},{name:"add_cell",required:!1,valid_types:"Bool",info:"The input structure, with or without a cell"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"restart_folder",required:!1,valid_types:"RemoteData, FolderData, NoneType",info:"Remote directory of a completed NWChem calculation to restart from."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Required output files are missing."},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"The stdout output file could not be read."},{status:312,message:"The stdout output file was incomplete."},{status:313,message:"The stdout contains multiple calculations"},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception."}]},class:"aiida_nwchem.calculations.nwchem:NwchemCalculation"}},"aiida.parsers":{"nwchem.nwchem":"aiida_nwchem.parsers.nwchem:NwchemBaseParser"},"aiida.workflows":{"nwchem.base":{description:["Workchain to run an NWChem calculation with automated error handling and restarts."],spec:{inputs:[{name:"nwchem",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The relaxed output structure."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_nwchem.workflows.base:NwchemBaseWorkChain"}}},commits_count:0,development_status:"beta",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-nwchem",is_installable:"True"},"aiida-open_circuit_voltage":{entry_point_prefix:"quantumespresso.ocv",code_home:"https://github.com/tsthakur/aiida-open_circuit_voltage",name:"aiida-open_circuit_voltage",package_name:"aiida_open_circuit_voltage",hosted_on:"github.com",metadata:{author:"Tushar Thakur",author_email:"tushar.thakur@epfl.ch",version:"0.2.0",description:"The AiiDA plugin to calculate ocv at various charge of states using QE",classifiers:["Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Development Status :: 4 - Beta","Natural Language :: English","Intended Audience :: Science/Research"]},aiida_version:">=1.1.0",entry_points:{"aiida.workflows":{"quantumespresso.ocv.ocvwc":"aiida_open_circuit_voltage.workflows.workchain:OCVWorkChain"}},commits_count:6,development_status:"beta",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W009'>W009</a>: Prefix 'quantumespresso.ocv' does not follow naming convention."],summaryinfo:[{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"Missing, see source code repository"},"aiida-optimize":{code_home:"https://github.com/greschd/aiida-optimize",documentation_url:"https://aiida-optimize.readthedocs.io",entry_point_prefix:"optimize",pip_url:"aiida-optimize",plugin_info:"https://raw.githubusercontent.com/greschd/aiida-optimize/master/setup.json",name:"aiida-optimize",package_name:"aiida_optimize",hosted_on:"github.com",metadata:{release_date:"2023-03-30",description:"AiiDA Plugin for running optimization algorithms.",author:"Dominik Gresch",author_email:"greschd@gmx.ch",license:"Apache 2.0",home_page:"https://aiida-optimize.readthedocs.io/",classifiers:["Development Status :: 5 - Production/Stable","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: Apache Software License","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"1.0.2"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.workflows":{"optimize.optimize":{description:["Runs an optimization procedure, given an optimization engine that defines the optimization","    algorithm, and a process which evaluates the function to be optimized."],spec:{inputs:[{name:"engine",required:!0,valid_types:"Str",info:"Engine that runs the optimization."},{name:"engine_kwargs",required:!0,valid_types:"Dict",info:"Keyword arguments passed to the optimization engine."},{name:"evaluate_process",required:!0,valid_types:"Str",info:"Process which produces the result to be optimized."},{name:"evaluate",required:!1,valid_types:"",info:"Inputs that are passed to all evaluation processes."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"optimal_process_output",required:!0,valid_types:"",info:"Output value of the optimal evaluation process."},{name:"optimal_process_uuid",required:!0,valid_types:"",info:"UUID of the optimal evaluation process."},{name:"engine_outputs",required:!1,valid_types:"",info:""},{name:"optimal_process_input",required:!1,valid_types:"",info:"Input value of the optimal evaluation process."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Optimization failed because one of the evaluate processes did not finish ok."},{status:202,message:"Optimization failed because the engine did not finish ok."}]},class:"aiida_optimize._optimization_workchain:OptimizationWorkChain"},"optimize.wrappers.add_inputs":{description:["Wrapper workchain that takes inputs as keys and values and passes it","    on to a sub-process. This enables taking a process which was not","    designed to be used in optimization, and optimize with respect to","    some arbitrary input. Inputs which always remain the same can be","    specified in the ``inputs`` namespace, whereas the inputs to be","    optimized are given through the ``added_input_keys`` and","    ``added_input_values`` inputs.","","    The outputs of the wrapper workchain are the same as those of","    the wrapped process.","",'    The "added" inputs can only be BaseType sub-classes, or',"    attributes of a Dict. For each input, its port location is given",'    in the "added_input_keys" input. For example, ``x.y`` would set',"    the ``y`` input in the ``x`` namespace.","","    For cases where the input is a Dict attribute, the (possibly nested) attribute name is given after a colon. That means ``x:a.b`` would","    set the ``['a']['b']`` attribute of the ``Dict`` given in the ``x``","    input.","","    In cases where only a single input needs to be added, they can be","    specified directly instead of wrapped in a List."],spec:{inputs:[{name:"added_input_keys",required:!0,valid_types:"List, Str",info:"Specifies the location of each added input."},{name:"added_input_values",required:!0,valid_types:"List, BaseType",info:"Values of the added inputs to be passed into the sub-process."},{name:"sub_process",required:!0,valid_types:"Str",info:"The class of the process that should be wrapped."},{name:"inputs",required:!1,valid_types:"",info:"Inputs to be passed on to the sub-process."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Workchain failed because the sub-process did not finish ok."}]},class:"aiida_optimize.wrappers._add_inputs:AddInputsWorkChain"},"optimize.wrappers.concatenate":{description:["Allows concatenating an arbitrary number of sub-processes.","","    A wrapper workchain that allows concatenating an arbitrary number","    of sub-processes. Outputs of one processes can be configured to","    be passed to the next one."],spec:{inputs:[{name:"output_input_mappings",required:!0,valid_types:"List",info:"Defines how inputs are passed between sub-processes. Each list entry entry has the form `((process_label_a, process_label_b), mapping)`, and defines outputs of process A to be passed to process B. The `mapping` values are dictionaries `{'output_name': 'input_name'}` giving the output name (in process A) and input name (in process B) for each value to pass."},{name:"process_inputs",required:!0,valid_types:"",info:"Inputs which are passed on to the sub-processes. The inputs should be grouped into a namespace identified by the process label."},{name:"process_labels",required:!0,valid_types:"List",info:"A list of pairs (label, process_name). The labels can be any string, the process_name needs to be loadable by `aiida_optimize.process_inputs.load_object`, and defines which process is being run."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"process_outputs",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:200,message:"Workchain failed because a sub-process failed."}]},class:"aiida_optimize.wrappers._concatenate:ConcatenateWorkChain"},"optimize.wrappers.create_evaluate":{description:["Wrapper workchain to combine two processes: The first process _creates_","    a result, and the second _evaluates_ that result.","","    The purpose of this workchain is to facilitate optimization of processes","    which don't natively produce an output that can be optimized, by only","    having to add the 'evaluation' part."],spec:{inputs:[{name:"create",required:!0,valid_types:"",info:"Inputs which are passed on to the create sub-process."},{name:"create_process",required:!0,valid_types:"Str",info:"The sub-process which performs the create step."},{name:"evaluate_process",required:!0,valid_types:"Str",info:"The sub-process which performs the evaluate step."},{name:"output_input_mapping",required:!0,valid_types:"Dict",info:"A mapping from output names of the create process to input names of the evaluate process. These outputs (if present) are forwarded to the evaluate process."},{name:"evaluate",required:!1,valid_types:"",info:"Inputs which are passed on to the evaluate sub-process."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"create",required:!0,valid_types:"",info:""},{name:"evaluate",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Workchain failed because the 'create' sub-process failed."},{status:202,message:"Workchain failed because the 'evaluate' sub-process failed."}]},class:"aiida_optimize.wrappers._create_evaluate:CreateEvaluateWorkChain"}}},commits_count:0,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"green",text:"Workflows",count:4}],pip_install_cmd:"pip install aiida-optimize",is_installable:"True"},"aiida-orca":{code_home:"https://github.com/pzarabadip/aiida-orca",development_status:"stable",documentation_url:"https://aiida-orca.readthedocs.io/",entry_point_prefix:"orca",pip_url:"git+https://github.com/pzarabadip/aiida-orca",name:"aiida-orca",package_name:"aiida_orca",hosted_on:"github.com",metadata:{author:"Pezhman Zarabadi-Poor",author_email:"pzarabadip@gmail.com",version:"0.5.1",description:"AiiDA plugin for ORCA code",classifiers:["Environment :: Plugins","Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Framework :: AiiDA"]},aiida_version:">=1.0.0,<2.0.0",entry_points:{"aiida.calculations":{orca_main:"aiida_orca.calculations:OrcaCalculation",orca_asa:"aiida_orca.calculations:OrcaAsaCalculation"},"aiida.parsers":{orca_base_parser:"aiida_orca.parsers:OrcaBaseParser"},"aiida.workflows":{"orca.base":{description:["Workchain to run a orca calculation with automated error handling and restarts."],spec:{inputs:[{name:"orca",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"the results of the calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"relaxed_structure",required:!1,valid_types:"StructureData",info:"relaxed structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unidentified unrecoverable error."},{status:301,message:"The sub process excepted."},{status:301,message:"The calculation failed with an unrecoverable error coming from aiida-orca."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_orca.workchains:OrcaBaseWorkChain"}}},commits_count:0,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install git+https://github.com/pzarabadip/aiida-orca",is_installable:"True"},"aiida-phonopy":{code_home:"https://github.com/aiida-phonopy/aiida-phonopy",documentation_url:"https://aiida-phonopy.readthedocs.io/",entry_point_prefix:"phonopy",pip_url:"aiida-phonopy",plugin_info:"https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/master/setup.json",name:"aiida-phonopy",package_name:"aiida_phonopy",hosted_on:"github.com",metadata:{release_date:"2023-12-09",description:"The official AiiDA plugin for Phonopy",author_email:"Lorenzo Bastonero <bastonero.lorenzo@gmail.com>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Physics"],version:"1.1.4"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{"phonopy.phonopy":{description:["Base `CalcJob` implementation for Phonopy post-processing."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:`Phonopy parameters (\`setting tags\`) for post processing. The following tags, along their type, are allowed:
 PRIMITIVE_AXES
 PRIMITIVE_AXIS
 EIGENVECTORS
@@ -1176,7 +1228,7 @@ LITTLE_COGROUP`},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",i
  cutoff_frequency`},{name:"fc_options",required:!1,valid_types:"Dict, NoneType",info:`Options for force constants calculation (optional). The following flags are allowed:
  calculate_full_force_constants
  fc_calculator
- fc_calculator_options`},{name:"is_symmetry",required:!1,valid_types:"Bool, NoneType",info:"Whether using or not the space group symmetries."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nac_parameters",required:!1,valid_types:"ArrayData, NoneType",info:"Non-analytical parameters."},{name:"preprocess_data",required:!1,valid_types:"PhonopyData, PreProcessData, NoneType",info:"The preprocess data for frozen phonon calcualtion."},{name:"primitive_matrix",required:!1,valid_types:"List, NoneType",info:"The matrix used to generate the primitive cell from the input structure in the List format. Allowed shapes are 3x1 and 3x3 lists."},{name:"structure",required:!1,valid_types:"StructureData, NoneType",info:"The structure at equilibrium volume."},{name:"supercell_matrix",required:!1,valid_types:"List, NoneType",info:"The matrix used to generate the supercell from the input structure in the List format. Allowed shapes are 3x1 and 3x3 lists."},{name:"symmetry_tolerance",required:!1,valid_types:"Float, NoneType",info:"Symmetry tolerance for space group analysis on the input structure."}],outputs:[{name:"output_phonopy_data",required:!0,valid_types:"PhonopyData",info:"The phonopy data with supercells displacements, forces and (optionally)nac parameters to use in the post-processing calculation."},{name:"supercells_forces",required:!0,valid_types:"ArrayData",info:"The forces acting on the atoms of each supercell."},{name:"output_force_constants",required:!1,valid_types:"ForceConstantsData",info:"The matrix of force constants computed with finite displacements."},{name:"supercells",required:!1,valid_types:"StructureData",info:"The supercells with displacements."},{name:"supercells_energies",required:!1,valid_types:"Float",info:"The total energy of each supercell."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_phonopy.workflows.phonopy:PhonopyWorkChain"}}},commits_count:9,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:4},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-phonopy",is_installable:"True"},"aiida-phtools":{code_home:"https://github.com/ltalirz/aiida-phtools",entry_point_prefix:"phtools",pip_url:"aiida-phtools",plugin_info:"https://raw.github.com/ltalirz/aiida-phtools/master/setup.json",name:"aiida-phtools",package_name:"aiida_phtools",hosted_on:"github.com",metadata:{release_date:"2018-06-21",description:"AiiDA plugin for persistence homology tools, used to analyze nanoporous materials.",author:"Leopold Talirz",author_email:"leopold.talirz@gmail.com",license:"MIT",home_page:"https://github.com/ltalirz/aiida-phtools",classifiers:["Programming Language :: Python"],version:"0.1.0a1"},aiida_version:"*",entry_points:{"aiida.calculations":{"phtools.dmatrix":"aiida_phtools.calculations.distance_matrix:DistanceMatrixCalculation","phtools.surface":"aiida_phtools.calculations.pore_surface:PoreSurfaceCalculation"},"aiida.data":{"phtools.surface":"aiida_phtools.data.pore_surface:PoreSurfaceParameters"},"aiida.parsers":{"phtools.dmatrix":"aiida_phtools.parsers.distance_matrix:DistanceMatrixParser","phtools.surface":"aiida_phtools.parsers.pore_surface:PoreSurfaceParser"}},commits_count:0,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"red",text:"Data",count:1}],pip_install_cmd:"pip install --pre aiida-phtools"},"aiida-plumed":{code_home:"https://github.com/ConradJohnston/aiida-plumed",entry_point_prefix:"plumed",pip_url:"aiida-plumed",plugin_info:"https://raw.github.com/ConradJohnston/aiida-plumed/AiiDA-v1.0-compatibility/setup.json",name:"aiida-plumed",package_name:"aiida_plumed",hosted_on:"github.com",metadata:{release_date:"2019-09-16",description:"AiiDA plugin providing support for Plumed2",author:"Conrad Johnston",author_email:"conrad.s.johnston@googlemail.com",license:"MIT",home_page:"https://github.com/ConradJohnston/aiida-plumed",classifiers:["Development Status :: 2 - Pre-Alpha","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"0.1.0a0"},aiida_version:">=1.0.0b3,<2.0.0",entry_points:{"aiida.calculations":{plumed:"aiida_plumed.calculations:DiffCalculation"},"aiida.cmdline.data":{plumed:"aiida_plumed.cli:data_cli"},"aiida.data":{plumed:"aiida_plumed.data:DiffParameters"},"aiida.parsers":{plumed:"aiida_plumed.parsers:DiffParser"}},commits_count:0,development_status:"pre-alpha",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-plumed<pre>Collecting aiida-plumed
+ fc_calculator_options`},{name:"is_symmetry",required:!1,valid_types:"Bool, NoneType",info:"Whether using or not the space group symmetries."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nac_parameters",required:!1,valid_types:"ArrayData, NoneType",info:"Non-analytical parameters."},{name:"preprocess_data",required:!1,valid_types:"PhonopyData, PreProcessData, NoneType",info:"The preprocess data for frozen phonon calcualtion."},{name:"primitive_matrix",required:!1,valid_types:"List, NoneType",info:"The matrix used to generate the primitive cell from the input structure in the List format. Allowed shapes are 3x1 and 3x3 lists."},{name:"structure",required:!1,valid_types:"StructureData, NoneType",info:"The structure at equilibrium volume."},{name:"supercell_matrix",required:!1,valid_types:"List, NoneType",info:"The matrix used to generate the supercell from the input structure in the List format. Allowed shapes are 3x1 and 3x3 lists."},{name:"symmetry_tolerance",required:!1,valid_types:"Float, NoneType",info:"Symmetry tolerance for space group analysis on the input structure."}],outputs:[{name:"output_phonopy_data",required:!0,valid_types:"PhonopyData",info:"The phonopy data with supercells displacements, forces and (optionally)nac parameters to use in the post-processing calculation."},{name:"supercells_forces",required:!0,valid_types:"ArrayData",info:"The forces acting on the atoms of each supercell."},{name:"output_force_constants",required:!1,valid_types:"ForceConstantsData",info:"The matrix of force constants computed with finite displacements."},{name:"supercells",required:!1,valid_types:"StructureData",info:"The supercells with displacements."},{name:"supercells_energies",required:!1,valid_types:"Float",info:"The total energy of each supercell."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_phonopy.workflows.phonopy:PhonopyWorkChain"}}},commits_count:8,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:4},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-phonopy",is_installable:"True"},"aiida-phtools":{code_home:"https://github.com/ltalirz/aiida-phtools",entry_point_prefix:"phtools",pip_url:"aiida-phtools",plugin_info:"https://raw.github.com/ltalirz/aiida-phtools/master/setup.json",name:"aiida-phtools",package_name:"aiida_phtools",hosted_on:"github.com",metadata:{release_date:"2018-06-21",description:"AiiDA plugin for persistence homology tools, used to analyze nanoporous materials.",author:"Leopold Talirz",author_email:"leopold.talirz@gmail.com",license:"MIT",home_page:"https://github.com/ltalirz/aiida-phtools",classifiers:["Programming Language :: Python"],version:"0.1.0a1"},aiida_version:"*",entry_points:{"aiida.calculations":{"phtools.dmatrix":"aiida_phtools.calculations.distance_matrix:DistanceMatrixCalculation","phtools.surface":"aiida_phtools.calculations.pore_surface:PoreSurfaceCalculation"},"aiida.data":{"phtools.surface":"aiida_phtools.data.pore_surface:PoreSurfaceParameters"},"aiida.parsers":{"phtools.dmatrix":"aiida_phtools.parsers.distance_matrix:DistanceMatrixParser","phtools.surface":"aiida_phtools.parsers.pore_surface:PoreSurfaceParser"}},commits_count:0,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"red",text:"Data",count:1}],pip_install_cmd:"pip install --pre aiida-phtools"},"aiida-plumed":{code_home:"https://github.com/ConradJohnston/aiida-plumed",entry_point_prefix:"plumed",pip_url:"aiida-plumed",plugin_info:"https://raw.github.com/ConradJohnston/aiida-plumed/AiiDA-v1.0-compatibility/setup.json",name:"aiida-plumed",package_name:"aiida_plumed",hosted_on:"github.com",metadata:{release_date:"2019-09-16",description:"AiiDA plugin providing support for Plumed2",author:"Conrad Johnston",author_email:"conrad.s.johnston@googlemail.com",license:"MIT",home_page:"https://github.com/ConradJohnston/aiida-plumed",classifiers:["Development Status :: 2 - Pre-Alpha","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"0.1.0a0"},aiida_version:">=1.0.0b3,<2.0.0",entry_points:{"aiida.calculations":{plumed:"aiida_plumed.calculations:DiffCalculation"},"aiida.cmdline.data":{plumed:"aiida_plumed.cli:data_cli"},"aiida.data":{plumed:"aiida_plumed.data:DiffParameters"},"aiida.parsers":{plumed:"aiida_plumed.parsers:DiffParser"}},commits_count:0,development_status:"pre-alpha",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-plumed<pre>Collecting aiida-plumed
   Downloading aiida-plumed-0.1.0a0.tar.gz (11 kB)
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'done'
@@ -1213,8 +1265,8 @@ To fix this you could try to:
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
 </pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W019'>W019</a>: No <code>bdist_wheel</code> available for PyPI release.","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1}],pip_install_cmd:"pip install --pre aiida-porousmaterials",is_installable:"False"},"aiida-pseudo":{code_home:"https://github.com/aiidateam/aiida-pseudo",entry_point_prefix:"pseudo",pip_url:"aiida-pseudo",plugin_info:"https://raw.github.com/aiidateam/aiida-pseudo/master/setup.cfg",name:"aiida-pseudo",package_name:"aiida_pseudo",hosted_on:"github.com",metadata:{release_date:"2024-11-04",description:"AiiDA plugin that simplifies working with pseudo potentials.",author_email:'"Sebastiaan P. Huber" <mail@sphuber.net>',classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9"],version:"1.6.0"},aiida_version:">=2.6,<3.0",entry_points:{"aiida.data":{pseudo:"aiida_pseudo.data.pseudo.pseudo:PseudoPotentialData","pseudo.jthxml":"aiida_pseudo.data.pseudo.jthxml:JthXmlData","pseudo.psf":"aiida_pseudo.data.pseudo.psf:PsfData","pseudo.psml":"aiida_pseudo.data.pseudo.psml:PsmlData","pseudo.psp8":"aiida_pseudo.data.pseudo.psp8:Psp8Data","pseudo.upf":"aiida_pseudo.data.pseudo.upf:UpfData","pseudo.vps":"aiida_pseudo.data.pseudo.vps:VpsData"},"aiida.groups":{"pseudo.family":"aiida_pseudo.groups.family.pseudo:PseudoPotentialFamily","pseudo.family.cutoffs":"aiida_pseudo.groups.family.cutoffs:CutoffsPseudoPotentialFamily","pseudo.family.pseudo_dojo":"aiida_pseudo.groups.family.pseudo_dojo:PseudoDojoFamily","pseudo.family.sssp":"aiida_pseudo.groups.family.sssp:SsspFamily"},console_scripts:{"aiida-pseudo":"aiida_pseudo.cli:cmd_root"}},commits_count:18,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"red",text:"Data",count:7},{colorclass:"purple",text:"Console scripts",count:1},{colorclass:"orange",text:"Other (Groups)",count:4}],pip_install_cmd:"pip install aiida-pseudo",is_installable:"True"},"aiida-psi4":{code_home:"https://github.com/ltalirz/aiida-psi4/tree/master",development_status:"beta",entry_point_prefix:"psi4",pip_url:"git+https://github.com/ltalirz/aiida-psi4",name:"aiida-psi4",package_name:"aiida_psi4",hosted_on:"github.com",metadata:{author:"Leopold Talirz",author_email:"leopold.talirz@gmail.com",version:"0.1.0a0",description:"AiiDA plugin for the Psi4 Quantum Chemistry package.",classifiers:["Programming Language :: Python","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Framework :: AiiDA"]},aiida_version:">=1.6.4,<2.0.0",entry_points:{"aiida.data":{"psi4.atomic_input":"aiida_psi4.data:AtomicInput"},"aiida.calculations":{psi4:"aiida_psi4.calculations:Psi4Calculation"},"aiida.parsers":{psi4:"aiida_psi4.parsers:QCSchemaParser"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-psi4<pre>Collecting git+https://github.com/ltalirz/aiida-psi4
-  Cloning https://github.com/ltalirz/aiida-psi4 to /tmp/pip-req-build-cfrdp20b
-  Running command git clone --filter=blob:none --quiet https://github.com/ltalirz/aiida-psi4 /tmp/pip-req-build-cfrdp20b
+  Cloning https://github.com/ltalirz/aiida-psi4 to /tmp/pip-req-build-k4j7l4m7
+  Running command git clone --filter=blob:none --quiet https://github.com/ltalirz/aiida-psi4 /tmp/pip-req-build-k4j7l4m7
   Resolved https://github.com/ltalirz/aiida-psi4 to commit 637e6b0b29e724a158014269d55d9091c6af48c7
   Installing build dependencies: started
   Installing build dependencies: finished with status 'done'
@@ -1283,7 +1335,7 @@ ndiag  : The number of 'linear algebra groups' used when parallelizing the subsp
 npool  : The number of 'pools', each taking care of a group of k-points.
 nband  : The number of 'band groups', each taking care of a group of Kohn-Sham orbitals.
 ntg    : The number of 'task groups' across which the FFT planes are distributed.
-ndiag  : The number of 'linear algebra groups' used when parallelizing the subspace diagonalization / iterative orthonormalization. By default, no parameter is passed to Quantum ESPRESSO, meaning it will use its default.`},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"An optional working directory of a previously completed calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional parameters to affect the way the calculation job and the parsing are performed."},{name:"vdw_table",required:!1,valid_types:"SinglefileData, NoneType",info:"Optional van der Waals table contained in a `SinglefileData`."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The `output_structure` output node of the successful calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:303,message:"The retrieved folder did not contain the required XML file."},{status:304,message:"The retrieved folder contained multiple XML files."},{status:305,message:"Both the stdout and XML output files could not be read or parsed."},{status:310,message:"The stdout output file could not be read."},{status:311,message:"The stdout output file could not be parsed."},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:320,message:"The XML output file could not be read."},{status:321,message:"The XML output file could not be parsed."},{status:322,message:"The XML output file has an unsupported format."},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception: {exception}"},{status:360,message:"The code failed in finding a valid reciprocal lattice vector."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:410,message:"The electronic minimization cycle did not reach self-consistency."},{status:461,message:"The code failed with negative dexx in the exchange calculation."},{status:462,message:"The code failed during the cholesky factorization."},{status:463,message:"Too many bands failed to converge during the diagonalization."},{status:464,message:"The S matrix was found to be not positive definite."},{status:465,message:"The `zhegvd` failed in the PPCG diagonalization."},{status:466,message:"The `[Q, R] = qr(X, 0)` failed in the PPCG diagonalization."},{status:467,message:"The eigenvector failed to converge."},{status:468,message:"The factorization in the Broyden routine failed."},{status:481,message:'The k-point parallelization "npools" is too high, some nodes have no k-points.'},{status:500,message:"The ionic minimization cycle did not converge for the given thresholds."},{status:501,message:"Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF."},{status:502,message:"The ionic minimization cycle did not converge after the maximum number of steps."},{status:503,message:"The ionic minimization cycle did not finish because the calculation was interrupted but a partial trajectory and output structure was successfully parsed which can be used for a restart."},{status:510,message:"The electronic minimization cycle failed during an ionic minimization cycle."},{status:511,message:"The ionic minimization cycle converged, but electronic convergence was not reached in the final SCF."},{status:520,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm."},{status:521,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm and electronic convergence failed in the final SCF."},{status:531,message:"The electronic minimization cycle did not reach self-consistency."},{status:541,message:"The variable cell optimization broke the symmetry of the k-points."},{status:542,message:"The cell relaxation caused a significant volume contraction and there is not enough space allocated for radial FFT."},{status:710,message:"The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0."}]},class:"aiida_quantumespresso.calculations.pwimmigrant:PwimmigrantCalculation"},"quantumespresso.q2r":{description:["`CalcJob` implementation for the q2r.x code of Quantum ESPRESSO."],spec:{inputs:[{name:"parent_folder",required:!0,valid_types:"RemoteData, FolderData",info:""},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the namelists in the input file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Use an additional node for special settings"}],outputs:[{name:"force_constants",required:!0,valid_types:"ForceConstantsData",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"An exception was raised while reading the `stdout` file: {exception}"},{status:311,message:"An exception was raised while parsing the `stdout` file: {exception}"},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:330,message:"The force constants file could not be read."}]},class:"aiida_quantumespresso.calculations.q2r:Q2rCalculation"},"quantumespresso.seekpath_structure_analysis":{description:["Primitivize the structure with SeeKpath and generate the high symmetry k-point path through its Brillouin zone.","","    This calcfunction will take a structure and pass it through SeeKpath to get the normalized primitive cell and the","    path of high symmetry k-points through its Brillouin zone. Note that the returned primitive cell may differ from the","    original structure in which case the k-points are only congruent with the primitive cell.","","    The keyword arguments can be used to specify various Seekpath parameters, such as:","","        with_time_reversal: True","        reference_distance: 0.025","        recipe: 'hpkot'","        threshold: 1e-07","        symprec: 1e-05","        angle_tolerance: -1.0","","    Note that exact parameters that are available and their defaults will depend on your Seekpath version."],spec:{inputs:[{name:"structure",required:!0,valid_types:"Data",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis"},"quantumespresso.xspectra":{description:["CalcJob implementation for the xspectra.x code of Quantum ESPRESSO."],spec:{inputs:[{name:"core_wfc_data",required:!0,valid_types:"SinglefileData",info:"Core wavefunction data, generated by the upf2plotcore.sh utility"},{name:"kpoints",required:!0,valid_types:"KpointsData",info:"The K-point sampling to be used for the XSpectra calculation"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:""},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"gamma_file",required:!1,valid_types:"SinglefileData, NoneType",info:"An optional file containing the data for the broadening function used when `gamma_mode=file`"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the namelists in the input file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Use an additional node for special settings"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"spectra",required:!0,valid_types:"XyData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"An exception was raised while reading the `stdout` file: {exception}"},{status:311,message:"An exception was raised while parsing the `stdout` file: {exception}"},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:313,message:"xiabs was set incorrectly, check and ensure that the index value correctly refers to the atomic species containing the core-hole (where the index starts from 1)."},{status:314,message:"xiabs was either set to 0 or less, or was greater than ntyp."},{status:330,message:"The xspectra output file could not be read from the retrieved folder."},{status:331,message:"The spectrum data file could not be read using NumPy genfromtxt"},{status:400,message:"The time limit set for the calculation was exceeded, and the job wrote a save file before exiting."}]},class:"aiida_quantumespresso.calculations.xspectra:XspectraCalculation"}},"aiida.data":{"quantumespresso.force_constants":"aiida_quantumespresso.data.force_constants:ForceConstantsData","quantumespresso.hubbard_structure":"aiida_quantumespresso.data.hubbard_structure:HubbardStructureData"},"aiida.parsers":{"quantumespresso.cp":"aiida_quantumespresso.parsers.cp:CpParser","quantumespresso.dos":"aiida_quantumespresso.parsers.dos:DosParser","quantumespresso.matdyn":"aiida_quantumespresso.parsers.matdyn:MatdynParser","quantumespresso.neb":"aiida_quantumespresso.parsers.neb:NebParser","quantumespresso.open_grid":"aiida_quantumespresso.parsers.open_grid:OpenGridParser","quantumespresso.ph":"aiida_quantumespresso.parsers.ph:PhParser","quantumespresso.pp":"aiida_quantumespresso.parsers.pp:PpParser","quantumespresso.projwfc":"aiida_quantumespresso.parsers.projwfc:ProjwfcParser","quantumespresso.pw":"aiida_quantumespresso.parsers.pw:PwParser","quantumespresso.pw2gw":"aiida_quantumespresso.parsers.pw2gw:Pw2gwParser","quantumespresso.pw2wannier90":"aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser","quantumespresso.q2r":"aiida_quantumespresso.parsers.q2r:Q2rParser","quantumespresso.xspectra":"aiida_quantumespresso.parsers.xspectra:XspectraParser"},"aiida.tools.calculations":{"quantumespresso.pw":"aiida_quantumespresso.tools.calculations.pw:PwCalculationTools"},"aiida.tools.data.orbitals":{noncollinearhydrogen:"aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital",spinorbithydrogen:"aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital"},"aiida.workflows":{"quantumespresso.matdyn.base":{description:["Workchain to run a Quantum ESPRESSO matdyn.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"matdyn",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"output_phonon_bands",required:!0,valid_types:"BandsData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.matdyn.base:MatdynBaseWorkChain"},"quantumespresso.pdos":{description:["A WorkChain to compute Total & Partial Density of States of a structure, using Quantum Espresso."],spec:{inputs:[{name:"dos",required:!0,valid_types:"Data",info:"Input parameters for the `dos.x` calculation. Note that the `Emin`, `Emax` and `DeltaE` values have to match with those in the `projwfc` inputs."},{name:"nscf",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` of the `nscf` calculation."},{name:"projwfc",required:!0,valid_types:"Data",info:"Input parameters for the `projwfc.x` calculation. Note that the `Emin`, `Emax` and `DeltaE` values have to match with those in the `dos` inputs."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"align_to_fermi",required:!1,valid_types:"Bool",info:"If true, Emin=>Emin-Efermi & Emax=>Emax-Efermi, where Efermi is taken from the `nscf` calculation. Note that it only makes sense to align `Emax` and `Emin` to the fermi level in case they are actually provided by in the `dos` and `projwfc` inputs, since otherwise the "},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If ``True``, work directories of all called calculation will be cleaned at the end of execution."},{name:"dry_run",required:!1,valid_types:"Bool, NoneType",info:"Terminate workchain steps before submitting calculations (test purposes only)."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` of the `scf` calculation."},{name:"serial_clean",required:!1,valid_types:"Bool, NoneType",info:"If ``True``, calculations will be run in serial, and work directories will be cleaned before the next step."}],outputs:[{name:"dos",required:!0,valid_types:"",info:""},{name:"nscf",required:!0,valid_types:"",info:""},{name:"projwfc",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:202,message:"Neither the `kpoints` nor the `kpoints_distance` input was specified for base or nscf namespaces."},{status:401,message:"the SCF sub process failed"},{status:402,message:"the NSCF sub process failed"},{status:403,message:"the DOS sub process failed"},{status:404,message:"the PROJWFC sub process failed"},{status:404,message:"both the DOS and PROJWFC sub process failed"}]},class:"aiida_quantumespresso.workflows.pdos:PdosWorkChain"},"quantumespresso.ph.base":{description:["Workchain to run a Quantum ESPRESSO ph.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"ph",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"only_initialization",required:!1,valid_types:"Bool",info:""},{name:"qpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit qpoints list or mesh. Either this or `qpoints_distance` should to be provided."},{name:"qpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between qpoints in reciprocal space. The explicit qpoints will be generated automatically by a calculation function based on the input structure."},{name:"qpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the qpoints based on a desired `qpoints_distance`. Setting this to `True` will force the qpoint mesh to have an even number of points along each lattice vector except for any non-periodic directions."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:204,message:"The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`. This exit status has been deprecated as the check it corresponded to was incorrect."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:401,message:"The work chain failed to merge the q-points data from multiple `PhCalculation`s because not all q-points were parsed."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.ph.base:PhBaseWorkChain"},"quantumespresso.pw.bands":{description:["Workchain to compute a band structure for a given structure using Quantum ESPRESSO pw.x.","","    The logic for the computation of various parameters for the BANDS step is as follows:","","    Number of bands:","        One can specify the number of bands to be used in the BANDS step either directly through the input parameters","        `bands.pw.parameters.SYSTEM.nbnd` or through `nbands_factor`. Note that specifying both is not allowed. When","        neither is specified nothing will be set by the work chain and the default of Quantum ESPRESSO will end up being","        used. If the `nbands_factor` is specified the maximum value of the following values will be used:","","        * `nbnd` of the preceding SCF calculation","        * 0.5 * nelectrons * nbands_factor","        * 0.5 * nelectrons + 4","","    Kpoints:","        There are three options; specify either an existing `KpointsData` through `bands_kpoints`, or specify the","        `bands_kpoint_distance`, or specify neither. For the former those exact kpoints will be used for the BANDS step.","        In the two other cases, the structure will first be normalized using SeekPath and the path along high-symmetry","        k-points will be generated on that structure. The distance between kpoints for the path will be equal to that","        of `bands_kpoints_distance` or the SeekPath default if not specified."],spec:{inputs:[{name:"bands",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the BANDS calculation."},{name:"scf",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."},{name:"structure",required:!0,valid_types:"StructureData",info:"The inputs structure."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the BANDS calculation. Specify either this or `bands_kpoints_distance`."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for the BANDS calculation. Specify either this or `bands_kpoints`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nbands_factor",required:!1,valid_types:"Float, NoneType",info:"The number of bands for the BANDS calculation is that used for the SCF multiplied by this factor."},{name:"relax",required:!1,valid_types:"Data",info:"Inputs for the `PwRelaxWorkChain`, if not specified at all, the relaxation step is skipped."}],outputs:[{name:"band_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the BANDS `PwBaseWorkChain`."},{name:"band_structure",required:!0,valid_types:"BandsData",info:"The computed band structure."},{name:"scf_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the SCF `PwBaseWorkChain`."},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the bands are computed."},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Cannot specify both `nbands_factor` and `bands.pw.parameters.SYSTEM.nbnd`."},{status:202,message:"Cannot specify both `bands_kpoints` and `bands_kpoints_distance`."},{status:401,message:"The PwRelaxWorkChain sub process failed"},{status:402,message:"The scf PwBasexWorkChain sub process failed"},{status:403,message:"The bands PwBasexWorkChain sub process failed"}]},class:"aiida_quantumespresso.workflows.pw.bands:PwBandsWorkChain"},"quantumespresso.pw.base":{description:["Workchain to run a Quantum ESPRESSO pw.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"pw",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit k-points list or mesh. Either this or `kpoints_distance` has to be provided."},{name:"kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will be generated automatically by a calculation function based on the input structure."},{name:"kpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the k-points based on a desired `kpoints_distance`. Setting this to `True` will force the k-point mesh to have an even number of points along each lattice vector except for any non-periodic directions."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The `output_structure` output node of the successful calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"The explicit `pseudos` or `pseudo_family` could not be used to get the necessary pseudos."},{status:202,message:"Neither the `kpoints` nor the `kpoints_distance` input was specified."},{status:203,message:"Neither the `options` nor `automatic_parallelization` input was specified. This exit status has been deprecated as the check it corresponded to was incorrect."},{status:204,message:"The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`. This exit status has been deprecated as the check it corresponded to was incorrect."},{status:210,message:"Required key for `automatic_parallelization` was not specified.This exit status has been deprecated as the automatic parallellization feature was removed."},{status:211,message:"Unrecognized keys were specified for `automatic_parallelization`.This exit status has been deprecated as the automatic parallellization feature was removed."},{status:300,message:"The calculation failed with an unidentified unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:310,message:"The calculation failed with a known unrecoverable error."},{status:320,message:"The initialization calculation failed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."},{status:501,message:"Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF."},{status:710,message:"The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0."}]},class:"aiida_quantumespresso.workflows.pw.base:PwBaseWorkChain"},"quantumespresso.pw.relax":{description:["Workchain to relax a structure using Quantum ESPRESSO pw.x."],spec:{inputs:[{name:"base",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the main relax loop."},{name:"structure",required:!0,valid_types:"StructureData",info:"The inputs structure."},{name:"base_final_scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the final scf."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"max_meta_convergence_iterations",required:!1,valid_types:"Int",info:"The maximum number of variable cell relax iterations in the meta convergence cycle."},{name:"meta_convergence",required:!1,valid_types:"Bool",info:"If `True` the workchain will perform a meta-convergence on the cell volume."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"volume_convergence",required:!1,valid_types:"Float",info:"The volume difference threshold between two consecutive meta convergence iterations."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The successfully relaxed structure."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"the relax PwBaseWorkChain sub process failed"},{status:402,message:"the final scf PwBaseWorkChain sub process failed"}]},class:"aiida_quantumespresso.workflows.pw.relax:PwRelaxWorkChain"},"quantumespresso.q2r.base":{description:["Workchain to run a Quantum ESPRESSO q2r.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"q2r",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"force_constants",required:!0,valid_types:"ForceConstantsData",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.q2r.base:Q2rBaseWorkChain"},"quantumespresso.xps":{description:["Workchain to compute X-ray photoelectron spectra (XPS) for a given structure.","","    The WorkChain itself firstly calls the PwRelaxWorkChain to relax the input structure if","    required. Then determines the input settings for each XPS calculation automatically using","    ``get_xspectra_structures()``. The input structures are generated from the standardized","    structure by converting each to a supercell with cell dimensions of at least 8.0 angstrom","    in each periodic dimension in order to sufficiently reduce the unphysical interaction","    of the core-hole with neighbouring images. The size of the minimum size requirement can be","    overriden by the user if required. Then the standard Delta-Self-Consistent-Field (ΔSCF)","    method is used to get the XPS binding energy. Finally, the XPS spectrum is calculated","    using the Voigt profile."],spec:{inputs:[{name:"ch_scf",required:!0,valid_types:"Data",info:"Input parameters for the basic xps workflow (core-hole SCF)."},{name:"core_hole_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of excited-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}".'},{name:"gipaw_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of ground-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}".'},{name:"structure",required:!0,valid_types:"StructureData",info:"Structure to be used for calculation."},{name:"abs_atom_marker",required:!1,valid_types:"Str",info:"The name for the Kind representing the absorbing atom in the structure. Will be used in all structures generated in ``get_xspectra_structures`` step."},{name:"atoms_list",required:!1,valid_types:"List, NoneType",info:"The indices of atoms to be considered for analysis."},{name:"calc_binding_energy",required:!1,valid_types:"Bool",info:"If `True`, run scf calculation for the supercell."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of execution."},{name:"core_hole_treatments",required:!1,valid_types:"Dict, NoneType",info:"Optional dictionary to set core-hole treatment to all elements present. The default full-core-hole treatment will be used if not specified."},{name:"correction_energies",required:!1,valid_types:"Dict, NoneType",info:"Optional dictionary to set the correction energy to all elements present. "},{name:"dry_run",required:!1,valid_types:"Bool, NoneType",info:"Terminate workchain steps before submitting calculations (test purposes only)."},{name:"elements_list",required:!1,valid_types:"List, NoneType",info:"The list of elements to be considered for analysis, each must be valid elements of the periodic table."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"relax",required:!1,valid_types:"Data",info:"Input parameters for the relax process. If not specified at all, the relaxation step is skipped."},{name:"spglib_settings",required:!1,valid_types:"Dict, NoneType",info:"Optional settings dictionary for the spglib call within ``get_xspectra_structures``."},{name:"structure_preparation_settings",required:!1,valid_types:"Dict, Float, Int, Bool, Str",info:"Optional settings dictionary for the ``get_xspectra_structures()`` method."},{name:"voight_gamma",required:!1,valid_types:"Float",info:"The gamma parameter for the Lorenzian broadening in the Voight method."},{name:"voight_sigma",required:!1,valid_types:"Float",info:"The sigma parameter for the gaussian broadening in the Voight method."}],outputs:[{name:"binding_energies",required:!0,valid_types:"Dict",info:"All the binding energy values for each element calculated by the WorkChain."},{name:"chemical_shifts",required:!0,valid_types:"Dict",info:"All the chemical shift values for each element calculated by the WorkChain."},{name:"final_spectra_be",required:!0,valid_types:"XyData",info:"The fully-resolved spectra for each element based on binding energy."},{name:"final_spectra_cls",required:!0,valid_types:"XyData",info:"The fully-resolved spectra for each element based on chemical shift."},{name:"output_parameters_ch_scf",required:!0,valid_types:"Dict",info:"The output parameters of each ``PwBaseWorkChain`` performed``."},{name:"optimized_structure",required:!1,valid_types:"StructureData",info:"The optimized structure from the ``relax`` process."},{name:"output_parameters_relax",required:!1,valid_types:"Dict",info:"The output_parameters of the relax step."},{name:"output_parameters_scf",required:!1,valid_types:"Dict",info:"The output_parameters of the scf step."},{name:"standardized_structure",required:!1,valid_types:"StructureData",info:"The standardized crystal structure used to generate structures for XPS sub-processes."},{name:"supercell_structure",required:!1,valid_types:"StructureData",info:"The supercell of ``outputs.standardized_structure`` used to generate structures for XPS sub-processes."},{name:"symmetry_analysis_data",required:!1,valid_types:"Dict",info:"The output parameters from ``get_xspectra_structures()``."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The Relax sub process failed"},{status:402,message:"The SCF Pw sub processes failed"},{status:402,message:"One or more CH_SCF Pw sub processes failed"}]},class:"aiida_quantumespresso.workflows.xps:XpsWorkChain"},"quantumespresso.xspectra.base":{description:["Workchain to run a Quantum ESPRESSO xspectra.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"xspectra",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit k-points mesh. Either this or `kpoints_distance` has to be provided."},{name:"kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will be generated automatically by a calculation function based on the input structure."},{name:"kpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the k-points based on a desired `kpoints_distance`. Setting this to `True` will force the k-point mesh to have an even number of points along each lattice vector except for any non-periodic directions."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"spectra",required:!0,valid_types:"XyData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:202,message:"Neither the `kpoints` nor the `kpoints_distance` input was specified."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.xspectra.base:XspectraBaseWorkChain"},"quantumespresso.xspectra.core":{description:["Workchain to compute X-ray absorption spectra for a given structure using Quantum ESPRESSO.","","    The workflow follows the process required to compute the XAS of an input structure: an SCF calculation is performed","    using the provided structure, which is then followed by the calculation of the XAS itself by XSpectra. The","    calculations performed by the WorkChain in a typical run will be:","","    - PwSCF calculation with pw.x of the input structure with a core-hole present.","    - Generation of core-wavefunction data with upf2plotcore.sh (if requested).","    - XAS calculation with xspectra.x to compute the Lanczos coefficients and print the XANES spectra for the","      polarisation vectors requested in the input.","    - Collation of output data from pw.x and xspectra.x calculations, including a combination of XANES dipole spectra","      based on polarisation vectors to represent the powder spectrum of the structure (if requested).","","    If ``run_replot = True`` is set in the inputs (defaults to False), the WorkChain will run a second xspectra.x","    calculation which replots the spectra produced from the ``xs_prod`` step. This option can be very useful for","    obtaining a final spectrum at low levels of broadening (relative to the default of 0.5 eV), particularly as higher","    levels of broadening significantly speed up the convergence of the Lanczos procedure. Inputs for the replot","    calculation are found in the ``xs_plot`` namespace.","","    The core-wavefunction plot derived from the ground-state of the absorbing element can be provided as a top-level","    input or produced by the WorkChain. If left to the WorkChain, the ground-state pseudopotential assigned to the","    absorbing element will be used to generate this data using the upf2plotcore.sh utility script (via the","    ``aiida-shell`` plugin).","","    In its current stage of development, the workflow requires the following:","","    - An input structure where the desired absorbing atom in the system is marked as a separate Kind. The default","      behaviour for the WorkChain is to set the Kind name as 'X', however this can be changed via the `overrides`","      dictionary.","    - A code node for ``upf2plotcore``, configured for the ``aiida-shell`` plugin","      (https://github.com/sphuber/aiida-shell). Alternatively, a ``SinglefileData`` node from a previous ``ShellJob``","      run can be supplied under ``inputs.core_wfc_data``.","    - A suitable pair of pseudopotentials for the element type of the absorbing atom, one for the ground-state occupancy","      which contains GIPAW informtation for the core level of interest for the XAS (e.g. 1s in the case of a K-edge","      calculation) and the other containing a core hole. (For the moment this can be passed either via the","      ``core_hole_pseudos`` field in ``get_builder_from_protocol`` or via the overrides, but will be changed later once","      full families of core-hole pseudopotentials become available)."],spec:{inputs:[{name:"eps_vectors",required:!0,valid_types:"List",info:"The list of 3-vectors to use in XSpectra sub-processes. The number of sub-lists will subsequently define the number of XSpectra calculations to perform"},{name:"scf",required:!0,valid_types:"Data",info:"Input parameters for the `pw.x` calculation."},{name:"structure",required:!0,valid_types:"StructureData, HubbardStructureData",info:"Structure to be used for calculation, with at least one site containing the `abs_atom_marker` as the kind label."},{name:"xs_prod",required:!0,valid_types:"Data",info:"Input parameters for the `xspectra.x` calculation to compute the Lanczos."},{name:"abs_atom_marker",required:!1,valid_types:"Str, NoneType",info:"The name for the Kind representing the absorbing atom in the structure. Must corespond to a Kind within the StructureData node supplied to the calculation."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"core_wfc_data",required:!1,valid_types:"SinglefileData, NoneType",info:"The core wavefunction data file extracted from the ground-state pseudo for the absorbing atom."},{name:"dry_run",required:!1,valid_types:"Bool, NoneType",info:"Terminate workchain steps before submitting calculations (test purposes only)."},{name:"get_powder_spectrum",required:!1,valid_types:"Bool",info:"If `True`, the WorkChain will combine XANES dipole spectra computed using the XAS basis vectors defined according to the `get_powder_spectrum` CalcFunction."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"run_replot",required:!1,valid_types:"Bool",info:""},{name:"upf2plotcore_code",required:!1,valid_types:"AbstractCode, NoneType",info:"The code node required for upf2plotcore.sh configured for ``aiida-shell``. Must be provided if `core_wfc_data` is not provided."},{name:"xs_plot",required:!1,valid_types:"Data",info:"Input parameters for the re-plot `xspectra.x` calculation of the Lanczos."}],outputs:[{name:"parameters_scf",required:!0,valid_types:"Dict",info:"The output parameters of the SCF `PwBaseWorkChain`."},{name:"parameters_xspectra",required:!0,valid_types:"Dict",info:"The output dictionaries of each `XspectraBaseWorkChain` performed"},{name:"spectra",required:!0,valid_types:"XyData",info:"An XyData node containing all the final spectra produced by the WorkChain."},{name:"powder_spectrum",required:!1,valid_types:"XyData",info:"The simulated powder spectrum"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The SCF sub process failed"},{status:402,message:"One or more XSpectra sub processes failed"},{status:403,message:"The pseudo for the absorbing element contains no GIPAW information."}]},class:"aiida_quantumespresso.workflows.xspectra.core:XspectraCoreWorkChain"},"quantumespresso.xspectra.crystal":{description:["Workchain to compute all X-ray absorption spectra for a given structure using Quantum ESPRESSO.","","    The WorkChain follows the process required to compute all the K-edge XAS spectra for each","    element in a given structure. The WorkChain itself firstly calls the PwRelaxWorkChain to","    relax the input structure, then determines the input settings for each XAS","    calculation automatically using ``get_xspectra_structures()``:","","        - Firstly the input structure is converted to its conventional standard cell using","          ``spglib`` and detects the space group number for the conventional cell.","        - Symmetry analysis of the standardized structure using ``spglib`` is then used to","          determine the number of non-equivalent atomic sites in the structure for each","          element considered for analysis.","","    Using the symmetry data returned from ``get_xspectra_structures``, input structures for","    the XspectraCoreWorkChain are generated from the standardized structure by converting each","    to a supercell with cell dimensions of at least 8.0 angstroms in each periodic dimension -","    required in order to sufficiently reduce the unphysical interaction of the core-hole with","    neighbouring images. The size of the minimum size requirement can be overriden by the","    user if required. The WorkChain then uses the space group number to set the list of","    polarisation vectors for the ``XspectraCoreWorkChain`` to compute for all subsequent","    calculations."],spec:{inputs:[{name:"core",required:!0,valid_types:"Data",info:"Input parameters for the basic xspectra workflow (core-hole SCF + XAS."},{name:"core_hole_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of excited-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}".'},{name:"elements_list",required:!0,valid_types:"List",info:"The list of elements to be considered for analysis, each must be a valid element of the periodic table."},{name:"gipaw_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of ground-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}.'},{name:"structure",required:!0,valid_types:"StructureData",info:"Structure to be used for calculation."},{name:"abs_atom_marker",required:!1,valid_types:"Str",info:"The name for the Kind representing the absorbing atom in the structure. Will be used in all structures generated in ``get_xspectra_structures`` step."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of execution."},{name:"core_hole_treatments",required:!1,valid_types:"Dict, NoneType",info:"Optional dictionary to set core-hole treatment to given elements present. The default full-core-hole treatment will be used if not specified."},{name:"core_wfc_data",required:!1,valid_types:"SinglefileData",info:"Input namespace to provide core wavefunction inputs for each element. Must follow the format: ``core_wfc_data__{symbol} = {node}``"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"relax",required:!1,valid_types:"Data",info:"Input parameters for the relax process. If not specified at all, the relaxation step is skipped."},{name:"return_all_powder_spectra",required:!1,valid_types:"Bool",info:"If ``True``, the WorkChain will return all ``powder_spectrum`` nodes from each ``XspectraCoreWorkChain`` sub-process."},{name:"spglib_settings",required:!1,valid_types:"Dict, NoneType",info:"Optional settings dictionary for the spglib call within ``get_xspectra_structures``."},{name:"structure_preparation_settings",required:!1,valid_types:"Dict, Float, Int, Bool, Str",info:"Optional settings dictionary for the ``get_xspectra_structures()`` method."},{name:"upf2plotcore_code",required:!1,valid_types:"AbstractCode, NoneType",info:"Code node for the upf2plotcore.sh ShellJob code."}],outputs:[{name:"final_spectra",required:!0,valid_types:"XyData",info:"The fully-resolved spectra for each element"},{name:"supercell_structure",required:!0,valid_types:"StructureData",info:"The supercell of ``outputs.standardized_structure`` used to generate structures for XSpectra sub-processes."},{name:"symmetry_analysis_data",required:!0,valid_types:"Dict",info:"The output parameters from ``get_xspectra_structures()``."},{name:"optimized_structure",required:!1,valid_types:"StructureData",info:"The optimized structure from the ``relax`` process."},{name:"parameters_relax",required:!1,valid_types:"Dict",info:"The output_parameters of the relax step."},{name:"parameters_scf",required:!1,valid_types:"Dict",info:"The output parameters of each ``PwBaseWorkChain`` performed in each ``XspectraCoreWorkChain``."},{name:"parameters_xspectra",required:!1,valid_types:"Dict",info:"The output dictionaries of each `XspectraCalculation` performed"},{name:"powder_spectra",required:!1,valid_types:"XyData",info:"All the spectra generated by the WorkChain."},{name:"standardized_structure",required:!1,valid_types:"StructureData",info:"The standardized crystal structure used to generate structures for XSpectra sub-processes."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The Relax sub process failed"},{status:402,message:"One or more XSpectra workflows failed"},{status:403,message:"The pseudos for one or more absorbing elements contain no GIPAW information."}]},class:"aiida_quantumespresso.workflows.xspectra.crystal:XspectraCrystalWorkChain"}},console_scripts:{"aiida-quantumespresso":"aiida_quantumespresso.cli:cmd_root"}},commits_count:33,development_status:"stable",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'noncollinearhydrogen' does not start with prefix 'quantumespresso.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'spinorbithydrogen' does not start with prefix 'quantumespresso.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:20},{colorclass:"brown",text:"Parsers",count:13},{colorclass:"red",text:"Data",count:2},{colorclass:"green",text:"Workflows",count:11},{colorclass:"purple",text:"Console scripts",count:1},{colorclass:"orange",text:"Other (Tools calculations, Tools data orbitals)",count:3}],pip_install_cmd:"pip install aiida-quantumespresso",is_installable:"True"},"aiida-quantumespresso-hp":{code_home:"https://github.com/aiidateam/aiida-quantumespresso-hp",entry_point_prefix:"quantumespresso.hp",pip_url:"git+https://github.com/aiidateam/aiida-quantumespresso-hp",name:"aiida-quantumespresso-hp",package_name:"aiida_quantumespresso_hp",hosted_on:"github.com",metadata:{classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: POSIX :: Linux","Operating System :: MacOS :: MacOS X","Programming Language :: Python","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11"],author:"Sebastiaan P. Huber",author_email:"mail@sphuber.net"},aiida_version:"~=2.2",entry_points:{"aiida.calculations":{"quantumespresso.hp":{description:["`CalcJob` implementation for the hp.x code of Quantum ESPRESSO."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"The input parameters for the namelists."},{name:"parent_hp",required:!0,valid_types:"FolderData",info:""},{name:"parent_scf",required:!0,valid_types:"RemoteData",info:""},{name:"qpoints",required:!0,valid_types:"KpointsData",info:"The q-point grid on which to perform the perturbative calculation."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional node for special settings."}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required stdout output file."},{status:211,message:"The retrieved folder did not contain the required hubbard output file."},{status:212,message:"The retrieved folder did not contain the required hubbard chi output file."},{status:300,message:"Problems with one or more output files."},{status:310,message:"The stdout output file could not be read."},{status:311,message:"The stdout output file could not be parsed."},{status:312,message:"The stdout output file was incomplete."},{status:313,message:"The `HUBBARD.dat` could not be parsed."},{status:350,message:"The namelist in the input file contained invalid syntax and could not be parsed."},{status:360,message:"One of the required perturbation inputs files was not found."},{status:365,message:"The atomic positions were not sorted with Hubbard sites first."},{status:366,message:"The code failed due to Fermi shift, probably due to low energy cutoff or due to an incorrect treatment of an insulating state (i.e. no smearing shoudl be used)."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:410,message:"The electronic minimization cycle did not reach self-consistency."},{status:462,message:"The code failed during the cholesky factorization."},{status:490,message:"The code failed to reconstruct the full chi matrix as some chi matrices were missing"},{status:495,message:"The code failed due to incompatibility between the FFT grid and the parallelization options."}]},class:"aiida_quantumespresso_hp.calculations.hp:HpCalculation"}},"aiida.parsers":{"quantumespresso.hp":"aiida_quantumespresso_hp.parsers.hp:HpParser"},"aiida.workflows":{"quantumespresso.hp.main":{description:["Work chain to run a Quantum ESPRESSO hp.x calculation.","","    If the `parallelize_atoms` input is set to `True`, the calculation will be parallelized over the Hubbard atoms by","    running the `HpParallelizeAtomsWorkChain`. When parallelizing over atoms, if the `parallelize_qpoints` is `True`,","    each `HpParallelizeAtomsWorkChain` will be parallelized over its perturbations (q points) running the","    `HpParallelizeQpointsWorkChain`. Otherwise a single `HpBaseWorkChain` will be launched that will compute","    every Hubbard atom, and every q point in serial.","","    .. important:: q point parallelization is only possible when parallelization over atoms is performed."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_concurrent_base_workchains",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parallelize_atoms",required:!1,valid_types:"Bool",info:""},{name:"parallelize_qpoints",required:!1,valid_types:"Bool",info:""},{name:"qpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit q-points list or mesh. Either this or `qpoints_distance` has to be provided."},{name:"qpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between q-points in reciprocal space. The explicit q-points will be generated automatically by a calculation function based on the input structure."},{name:"qpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the q-points based on a desired `qpoints_distance`. Setting this to `True` will force the q-point mesh to have an even number of points along each lattice vector except for any non-periodic directions."}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:200,message:"Neither the `qpoints` nor the `qpoints_distance`, or the `hp.hubbard_structure` input were specified."},{status:300,message:"A child work chain failed."}]},class:"aiida_quantumespresso_hp.workflows.hp.main:HpWorkChain"},"quantumespresso.hp.parallelize_atoms":{description:["Work chain to launch a Quantum Espresso hp.x calculation parallelizing over the Hubbard atoms."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"init_walltime",required:!1,valid_types:"int",info:"The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600)."},{name:"max_concurrent_base_workchains",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parallelize_qpoints",required:!1,valid_types:"Bool",info:""}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"A child work chain failed."},{status:301,message:"The child work chain failed."},{status:302,message:"The child work chain failed."}]},class:"aiida_quantumespresso_hp.workflows.hp.parallelize_atoms:HpParallelizeAtomsWorkChain"},"quantumespresso.hp.parallelize_qpoints":{description:["Work chain to launch a Quantum Espresso hp.x calculation parallelizing over the q points on a single Hubbard atom."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"init_walltime",required:!1,valid_types:"int",info:"The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600)."},{name:"max_concurrent_base_workchains",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"A child work chain failed."},{status:301,message:"The child work chain failed."},{status:302,message:"The child work chain failed."}]},class:"aiida_quantumespresso_hp.workflows.hp.parallelize_qpoints:HpParallelizeQpointsWorkChain"},"quantumespresso.hp.base":{description:["Workchain to run a Quantum ESPRESSO hp.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"only_initialization",required:!1,valid_types:"Bool",info:""}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso_hp.workflows.hp.base:HpBaseWorkChain"},"quantumespresso.hp.hubbard":{description:["Workchain computing the self-consistent Hubbard parameters of a structure.","","    It iteratively relaxes the structure (optional) with the ``PwRelaxWorkChain``","    and computes the Hubbard parameters through the ``HpWorkChain``,","    using the remote folder of an scf performed via the ``PwBaseWorkChain``,","    until the Hubbard values are converged within certain tolerance(s).","","    The procedure in each step of the convergence cycle is slightly different depending on the electronic and","    magnetic properties of the system. Each cycle will roughly consist of three steps:","","    * Relaxing the structure at the current Hubbard values (optional).","    * One or two SCF calculations depending whether the system is metallic or insulating, respectively.","    * A self-consistent calculation of the Hubbard parameters, restarted from the last SCF run.","","    The possible options for the set of SCF calculations that have to be run in the second step look are:","","    * Metals:","","        - SCF with smearing.","","    * Insulators","","        - SCF with smearing.","        - SCF with fixed occupations; if magnetic, total magnetization and number of bands","            are fixed to the values found from the previous SCF calculation.","","    When convergence is achieved a node will be returned containing the final converged","    :class:`~aiida_quantumespresso.data.hubbard_structure.HubbardStructureData`."],spec:{inputs:[{name:"hubbard",required:!0,valid_types:"Data",info:""},{name:"hubbard_structure",required:!0,valid_types:"HubbardStructureData",info:"The HubbardStructureData containing the initialized parameters for triggering the Hubbard atoms which the `hp.x` code will perturbe."},{name:"scf",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations of the (relax-)scf-hp cycle."},{name:"meta_convergence",required:!1,valid_types:"Bool",info:"Whether performing the self-consistent cycle. If False, it will stop at the first iteration."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"relax",required:!1,valid_types:"Data",info:"Inputs for the `PwRelaxWorkChain` that, when defined, will iteratively relax the structure."},{name:"relax_frequency",required:!1,valid_types:"Int, NoneType",info:"Integer value referring to the number of iterations to wait before performing the `relax` step."},{name:"skip_relax_iterations",required:!1,valid_types:"Int, NoneType",info:"The number of iterations for skipping the `relax` step without performing check on parameters convergence."},{name:"tolerance_intersite",required:!1,valid_types:"Float",info:"Tolerance value for self-consistent DFT+U+V calculation. It refers to the only off-diagonal elements V."},{name:"tolerance_onsite",required:!1,valid_types:"Float",info:"Tolerance value for self-consistent calculation of Hubbard U. In case of DFT+U+V calculation, it refers to the diagonal elements (i.e. on-site)."}],outputs:[{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"The Hubbard structure containing the structure and associated Hubbard parameters."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:330,message:"Failed to determine the correct pseudo potential after the structure changed its kind names."},{status:401,message:"The reconnaissance PwBaseWorkChain sub process failed"},{status:402,message:"The PwRelaxWorkChain sub process failed in iteration {iteration}"},{status:403,message:"The scf PwBaseWorkChain sub process failed in iteration {iteration}"},{status:404,message:"The HpWorkChain sub process failed in iteration {iteration}"},{status:405,message:"The scf PwBaseWorkChain sub process in iteration {iteration}returned a non integer total magnetization (threshold exceeded)."},{status:601,message:"The Hubbard parameters did not converge at the last iteration #{iteration}"}]},class:"aiida_quantumespresso_hp.workflows.hubbard:SelfConsistentHubbardWorkChain"}}},commits_count:17,development_status:"beta",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W009'>W009</a>: Prefix 'quantumespresso.hp' does not follow naming convention."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:5}],pip_install_cmd:"pip install git+https://github.com/aiidateam/aiida-quantumespresso-hp",is_installable:"True"},"aiida-raspa":{code_home:"https://github.com/yakutovicha/aiida-raspa",entry_point_prefix:"raspa",pip_url:"aiida-raspa",plugin_info:"https://raw.github.com/yakutovicha/aiida-raspa/master/setup.json",name:"aiida-raspa",package_name:"aiida_raspa",hosted_on:"github.com",metadata:{release_date:"2023-08-26",description:"AiiDA plugin for RASPA code",author_email:"Aliaksandr Yakutovich <aliaksandr.yakutovich@epfl.ch>, Miriam Pougin <miriam.pougin@epfl.ch>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"2.0.0"},aiida_version:">=2.3,<3.0",entry_points:{"aiida.calculations":{raspa:{description:["This is a RaspaCalculation, subclass of CalcJob, to prepare input for RASPA code.","    For information on RASPA, refer to: https://github.com/iraspa/raspa2."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"block_pocket",required:!1,valid_types:"SinglefileData",info:"Zeo++ block pocket file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"file",required:!1,valid_types:"SinglefileData",info:"Additional input file(s)"},{name:"framework",required:!1,valid_types:"CifData",info:"Input framework(s)"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote folder used to continue the same simulation stating from the binary restarts."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"retrieved_parent_folder",required:!1,valid_types:"FolderData, NoneType",info:"To use an old calculation as a starting poing for a new one."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional input parameters"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The results of a calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"warnings",required:!1,valid_types:"List",info:"Warnings that appeared during the calculation"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The retrieved folder data node could not be accessed."},{status:101,message:"The retrieved folder does not contain an output file."},{status:102,message:'The output does not contain "Starting simulation".'},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:500,message:"The calculation could not be completed due to the lack of time."}]},class:"aiida_raspa.calculations:RaspaCalculation"}},"aiida.parsers":{raspa:"aiida_raspa.parsers:RaspaParser"},"aiida.workflows":{"raspa.base":{description:["Workchain to run a RASPA calculation with automated error handling and restarts."],spec:{inputs:[{name:"raspa",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The results of a calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"warnings",required:!1,valid_types:"List",info:"Warnings that appeared during the calculation"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_raspa.workchains:RaspaBaseWorkChain"}}},commits_count:0,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-raspa",is_installable:"True"},"aiida-shell":{code_home:"https://github.com/sphuber/aiida-shell",entry_point_prefix:"core",pip_url:"aiida-shell",plugin_info:"https://raw.github.com/sphuber/aiida-shell/master/pyproject.toml",name:"aiida-shell",package_name:"aiida_shell",hosted_on:"github.com",metadata:{release_date:"2024-09-18",description:"AiiDA plugin that makes running shell commands easy.",author_email:'"Sebastiaan P. Huber" <mail@sphuber.net>',classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering"],version:"0.8.0"},aiida_version:">=2.6.1,<3.0",entry_points:{"aiida.calculations":{"core.shell":{description:["Implementation of :class:`aiida.engine.CalcJob` to run a simple shell command."],spec:{inputs:[{name:"code",required:!0,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"arguments",required:!1,valid_types:"List, NoneType",info:""},{name:"filenames",required:!1,valid_types:"Dict, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"nodes",required:!1,valid_types:"Data",info:""},{name:"outputs",required:!1,valid_types:"List, NoneType",info:""},{name:"parser",required:!1,valid_types:"EntryPointData, PickledData, NoneType",info:""},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Exit status could not be determined: exit status file was not retrieved."},{status:301,message:"Exit status could not be determined: exit status file does not contain a valid integer."},{status:302,message:"The stdout file was not retrieved."},{status:303,message:"One or more output files defined in the `outputs` input were not retrieved: {missing_filepaths}."},{status:310,message:"Callable specified in the `parser` input excepted: {exception}."},{status:400,message:"The command exited with a non-zero status: {status} {stderr}."},{status:410,message:"The command exited with a zero status but the stderr was not empty."}]},class:"aiida_shell.calculations.shell:ShellJob"}},"aiida.data":{"core.code.installed.shell":"aiida_shell.data.code:ShellCode","core.entry_point":"aiida_shell.data.entry_point:EntryPointData","core.pickled":"aiida_shell.data.pickled:PickledData"},"aiida.parsers":{"core.shell":"aiida_shell.parsers.shell:ShellParser"}},commits_count:36,development_status:"beta",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W009'>W009</a>: Prefix 'core' does not follow naming convention."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:3}],pip_install_cmd:"pip install aiida-shell",is_installable:"True"},"aiida-siesta":{code_home:"https://github.com/siesta-project/aiida_siesta_plugin/tree/master",documentation_url:"https://aiida-siesta-plugin.readthedocs.io/",entry_point_prefix:"siesta",pip_url:"aiida-siesta",name:"aiida-siesta",package_name:"aiida_siesta",hosted_on:"github.com",metadata:{release_date:"2022-07-17",description:"A plugin for Siesta's basic functionality within the AiiDA framework.",author_email:'Albero Garcia <albertog@icmab.es>, "Victor M. Garcia-Suarez" <garciavictor@uniovi.es>, Emanuele Bosoni <ebosoni@icmab.es>, Vladimir Dikan <vdikan@icmab.es>, Pol Febrer <pol.febrer@icn2.cat>',classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"2.0.0"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{"siesta.siesta":{description:["Siesta calculator class for AiiDA."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"Input structure"},{name:"bandskpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints for bands"},{name:"basis",required:!1,valid_types:"Dict, NoneType",info:"Input basis"},{name:"ions",required:!1,valid_types:"IonData",info:"Input ion file"},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints"},{name:"lua",required:!1,valid_types:"",info:"Script and files for the Lua engine"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"optical",required:!1,valid_types:"Dict, NoneType",info:"Specifications for optical properties"},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Parent folder"},{name:"pseudos",required:!1,valid_types:"PsfData, PsmlData",info:"Input pseudo potentials"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Input settings"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The calculation results"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:"Optional band structure"},{name:"forces_and_stress",required:!1,valid_types:"ArrayData",info:"Optional forces and stress"},{name:"ion_files",required:!1,valid_types:"IonData",info:""},{name:"optical_eps2",required:!1,valid_types:"ArrayData",info:"Optional eps2 optical data"},{name:"output_structure",required:!1,valid_types:"StructureData",info:"Optional relaxed structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:350,message:'Statement "Job completed" not detected, unknown error'},{status:448,message:"Problems in the polarization of a basis element"},{status:449,message:"Split_norm parameter too small"},{status:450,message:"Calculation did not reach scf convergence!"},{status:451,message:"Calculation did not reach geometry convergence!"},{status:452,message:"Bands analysis was requested, but file is not present"},{status:453,message:"Failure while parsing the bands file"},{status:454,message:"Optical calculation requested, but file is not present"}]},class:"aiida_siesta.calculations.siesta:SiestaCalculation"},"siesta.stm":{description:['Plugin for the "plstm" program in the Siesta distribution.',"",'    The "plstm" program takes the .LDOS file and generates a plot file with a simulated STM image.','    It supports both the old "plstm" versions (inputs in a files) and the new ones (inputs in the command','    line). Spin options are supported only in recent "plstm" versions, therefore ignored otherwise.'],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"ldos_folder",required:!0,valid_types:"RemoteData",info:"Parent folder"},{name:"mode",required:!0,valid_types:"Str",info:'Allowed values are "constant-height" or "constant-current"'},{name:"value",required:!0,valid_types:"Float",info:"Value of height in Ang or value of current in e/bohr**3"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Input settings"},{name:"spin_option",required:!1,valid_types:"Str",info:'Spin option follows plstm sintax: "q" no spin, "s" total spin, "x","y","z" the three spin components'}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"For the moment only parser version and name of .STM file"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stm_array",required:!0,valid_types:"ArrayData",info:"The contour data for the STM image"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The retrieved folder data node could not be accessed."},{status:101,message:"The retrieved folder does not contain a CH.STM file"},{status:102,message:"The .STM file can not be read"},{status:102,message:"The array containing the STM data can not be produced"},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_siesta.calculations.stm:STMCalculation"}},"aiida.parsers":{"siesta.parser":"aiida_siesta.parsers.siesta:SiestaParser","siesta.stm":"aiida_siesta.parsers.stm:STMParser"},"aiida.workflows":{"siesta.base":{description:["Base Workchain to launch a total energy calculation via Siesta."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"options",required:!0,valid_types:"Dict",info:""},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"Input structure"},{name:"bandskpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints for bands"},{name:"basis",required:!1,valid_types:"Dict, NoneType",info:"Input basis"},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"ions",required:!1,valid_types:"IonData",info:"Input ion file"},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints"},{name:"lua",required:!1,valid_types:"",info:"Script and files for the Lua engine"},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"optical",required:!1,valid_types:"Dict, NoneType",info:"Specifications for optical properties"},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Parent folder"},{name:"pseudo_family",required:!1,valid_types:"Str, NoneType",info:""},{name:"pseudos",required:!1,valid_types:"PsfData, PsmlData",info:"Input pseudo potentials"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Input settings"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The calculation results"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:"Optional band structure"},{name:"forces_and_stress",required:!1,valid_types:"ArrayData",info:"Optional forces and stress"},{name:"ion_files",required:!1,valid_types:"IonData",info:""},{name:"optical_eps2",required:!1,valid_types:"ArrayData",info:"Optional eps2 optical data"},{name:"output_structure",required:!1,valid_types:"StructureData",info:"Optional relaxed structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."},{status:403,message:"Basis polarization problem."},{status:404,message:"Error in the parsing of bands"}]},class:"aiida_siesta.workflows.base:SiestaBaseWorkChain"},"siesta.eos":{description:["WorkChain to calculate the equation of state of a solid.","","    The cell shape is fixed, only the volume is rescaled.","    In particular the volumes considered are 7 equidistant volumes","    around a starting volume. The starting volume is","    an optional input of the WorkChain (called volume_per_atom).","    If not specified, the input structure volume is used with no modifications.","    All the SiestaBaseWorkChain inputs are other inputs of the workchain.","    This WorkChain also tries to perform a Birch_Murnaghan fit","    on the calculatad E(V) data."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"options",required:!0,valid_types:"Dict",info:""},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"Input structure"},{name:"bandskpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints for bands"},{name:"basis",required:!1,valid_types:"Dict, NoneType",info:"Input basis"},{name:"batch_size",required:!1,valid_types:"Int",info:`The maximum number of simulations that should run at the same time.
+ndiag  : The number of 'linear algebra groups' used when parallelizing the subspace diagonalization / iterative orthonormalization. By default, no parameter is passed to Quantum ESPRESSO, meaning it will use its default.`},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"An optional working directory of a previously completed calculation to restart from."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional parameters to affect the way the calculation job and the parsing are performed."},{name:"vdw_table",required:!1,valid_types:"SinglefileData, NoneType",info:"Optional van der Waals table contained in a `SinglefileData`."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The `output_structure` output node of the successful calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:301,message:"The retrieved temporary folder could not be accessed."},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:303,message:"The retrieved folder did not contain the required XML file."},{status:304,message:"The retrieved folder contained multiple XML files."},{status:305,message:"Both the stdout and XML output files could not be read or parsed."},{status:310,message:"The stdout output file could not be read."},{status:311,message:"The stdout output file could not be parsed."},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:320,message:"The XML output file could not be read."},{status:321,message:"The XML output file could not be parsed."},{status:322,message:"The XML output file has an unsupported format."},{status:340,message:"The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart."},{status:350,message:"The parser raised an unexpected exception: {exception}"},{status:360,message:"The code failed in finding a valid reciprocal lattice vector."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:410,message:"The electronic minimization cycle did not reach self-consistency."},{status:461,message:"The code failed with negative dexx in the exchange calculation."},{status:462,message:"The code failed during the cholesky factorization."},{status:463,message:"Too many bands failed to converge during the diagonalization."},{status:464,message:"The S matrix was found to be not positive definite."},{status:465,message:"The `zhegvd` failed in the PPCG diagonalization."},{status:466,message:"The `[Q, R] = qr(X, 0)` failed in the PPCG diagonalization."},{status:467,message:"The eigenvector failed to converge."},{status:468,message:"The factorization in the Broyden routine failed."},{status:481,message:'The k-point parallelization "npools" is too high, some nodes have no k-points.'},{status:500,message:"The ionic minimization cycle did not converge for the given thresholds."},{status:501,message:"Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF."},{status:502,message:"The ionic minimization cycle did not converge after the maximum number of steps."},{status:503,message:"The ionic minimization cycle did not finish because the calculation was interrupted but a partial trajectory and output structure was successfully parsed which can be used for a restart."},{status:510,message:"The electronic minimization cycle failed during an ionic minimization cycle."},{status:511,message:"The ionic minimization cycle converged, but electronic convergence was not reached in the final SCF."},{status:520,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm."},{status:521,message:"The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm and electronic convergence failed in the final SCF."},{status:531,message:"The electronic minimization cycle did not reach self-consistency."},{status:541,message:"The variable cell optimization broke the symmetry of the k-points."},{status:542,message:"The cell relaxation caused a significant volume contraction and there is not enough space allocated for radial FFT."},{status:710,message:"The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0."}]},class:"aiida_quantumespresso.calculations.pwimmigrant:PwimmigrantCalculation"},"quantumespresso.q2r":{description:["`CalcJob` implementation for the q2r.x code of Quantum ESPRESSO."],spec:{inputs:[{name:"parent_folder",required:!0,valid_types:"RemoteData, FolderData",info:""},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the namelists in the input file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Use an additional node for special settings"}],outputs:[{name:"force_constants",required:!0,valid_types:"ForceConstantsData",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"An exception was raised while reading the `stdout` file: {exception}"},{status:311,message:"An exception was raised while parsing the `stdout` file: {exception}"},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:330,message:"The force constants file could not be read."}]},class:"aiida_quantumespresso.calculations.q2r:Q2rCalculation"},"quantumespresso.seekpath_structure_analysis":{description:["Primitivize the structure with SeeKpath and generate the high symmetry k-point path through its Brillouin zone.","","    This calcfunction will take a structure and pass it through SeeKpath to get the normalized primitive cell and the","    path of high symmetry k-points through its Brillouin zone. Note that the returned primitive cell may differ from the","    original structure in which case the k-points are only congruent with the primitive cell.","","    The keyword arguments can be used to specify various Seekpath parameters, such as:","","        with_time_reversal: True","        reference_distance: 0.025","        recipe: 'hpkot'","        threshold: 1e-07","        symprec: 1e-05","        angle_tolerance: -1.0","","    Note that exact parameters that are available and their defaults will depend on your Seekpath version."],spec:{inputs:[{name:"structure",required:!0,valid_types:"Data",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis"},"quantumespresso.xspectra":{description:["CalcJob implementation for the xspectra.x code of Quantum ESPRESSO."],spec:{inputs:[{name:"core_wfc_data",required:!0,valid_types:"SinglefileData",info:"Core wavefunction data, generated by the upf2plotcore.sh utility"},{name:"kpoints",required:!0,valid_types:"KpointsData",info:"The K-point sampling to be used for the XSpectra calculation"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:""},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"gamma_file",required:!1,valid_types:"SinglefileData, NoneType",info:"An optional file containing the data for the broadening function used when `gamma_mode=file`"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parameters",required:!1,valid_types:"Dict, NoneType",info:"Parameters for the namelists in the input file."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Use an additional node for special settings"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"spectra",required:!0,valid_types:"XyData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:302,message:"The retrieved folder did not contain the required stdout output file."},{status:310,message:"An exception was raised while reading the `stdout` file: {exception}"},{status:311,message:"An exception was raised while parsing the `stdout` file: {exception}"},{status:312,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:313,message:"xiabs was set incorrectly, check and ensure that the index value correctly refers to the atomic species containing the core-hole (where the index starts from 1)."},{status:314,message:"xiabs was either set to 0 or less, or was greater than ntyp."},{status:330,message:"The xspectra output file could not be read from the retrieved folder."},{status:331,message:"The spectrum data file could not be read using NumPy genfromtxt"},{status:400,message:"The time limit set for the calculation was exceeded, and the job wrote a save file before exiting."}]},class:"aiida_quantumespresso.calculations.xspectra:XspectraCalculation"}},"aiida.data":{"quantumespresso.force_constants":"aiida_quantumespresso.data.force_constants:ForceConstantsData","quantumespresso.hubbard_structure":"aiida_quantumespresso.data.hubbard_structure:HubbardStructureData"},"aiida.parsers":{"quantumespresso.cp":"aiida_quantumespresso.parsers.cp:CpParser","quantumespresso.dos":"aiida_quantumespresso.parsers.dos:DosParser","quantumespresso.matdyn":"aiida_quantumespresso.parsers.matdyn:MatdynParser","quantumespresso.neb":"aiida_quantumespresso.parsers.neb:NebParser","quantumespresso.open_grid":"aiida_quantumespresso.parsers.open_grid:OpenGridParser","quantumespresso.ph":"aiida_quantumespresso.parsers.ph:PhParser","quantumespresso.pp":"aiida_quantumespresso.parsers.pp:PpParser","quantumespresso.projwfc":"aiida_quantumespresso.parsers.projwfc:ProjwfcParser","quantumespresso.pw":"aiida_quantumespresso.parsers.pw:PwParser","quantumespresso.pw2gw":"aiida_quantumespresso.parsers.pw2gw:Pw2gwParser","quantumespresso.pw2wannier90":"aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser","quantumespresso.q2r":"aiida_quantumespresso.parsers.q2r:Q2rParser","quantumespresso.xspectra":"aiida_quantumespresso.parsers.xspectra:XspectraParser"},"aiida.tools.calculations":{"quantumespresso.pw":"aiida_quantumespresso.tools.calculations.pw:PwCalculationTools"},"aiida.tools.data.orbitals":{noncollinearhydrogen:"aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital",spinorbithydrogen:"aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital"},"aiida.workflows":{"quantumespresso.matdyn.base":{description:["Workchain to run a Quantum ESPRESSO matdyn.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"matdyn",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"output_phonon_bands",required:!0,valid_types:"BandsData",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.matdyn.base:MatdynBaseWorkChain"},"quantumespresso.pdos":{description:["A WorkChain to compute Total & Partial Density of States of a structure, using Quantum Espresso."],spec:{inputs:[{name:"dos",required:!0,valid_types:"Data",info:"Input parameters for the `dos.x` calculation. Note that the `Emin`, `Emax` and `DeltaE` values have to match with those in the `projwfc` inputs."},{name:"nscf",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` of the `nscf` calculation."},{name:"projwfc",required:!0,valid_types:"Data",info:"Input parameters for the `projwfc.x` calculation. Note that the `Emin`, `Emax` and `DeltaE` values have to match with those in the `dos` inputs."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"align_to_fermi",required:!1,valid_types:"Bool",info:"If true, Emin=>Emin-Efermi & Emax=>Emax-Efermi, where Efermi is taken from the `nscf` calculation. Note that it only makes sense to align `Emax` and `Emin` to the fermi level in case they are actually provided by in the `dos` and `projwfc` inputs, since otherwise the "},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If ``True``, work directories of all called calculation will be cleaned at the end of execution."},{name:"dry_run",required:!1,valid_types:"Bool, NoneType",info:"Terminate workchain steps before submitting calculations (test purposes only)."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` of the `scf` calculation."},{name:"serial_clean",required:!1,valid_types:"Bool, NoneType",info:"If ``True``, calculations will be run in serial, and work directories will be cleaned before the next step."}],outputs:[{name:"dos",required:!0,valid_types:"",info:""},{name:"nscf",required:!0,valid_types:"",info:""},{name:"projwfc",required:!0,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:202,message:"Neither the `kpoints` nor the `kpoints_distance` input was specified for base or nscf namespaces."},{status:401,message:"the SCF sub process failed"},{status:402,message:"the NSCF sub process failed"},{status:403,message:"the DOS sub process failed"},{status:404,message:"the PROJWFC sub process failed"},{status:404,message:"both the DOS and PROJWFC sub process failed"}]},class:"aiida_quantumespresso.workflows.pdos:PdosWorkChain"},"quantumespresso.ph.base":{description:["Workchain to run a Quantum ESPRESSO ph.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"ph",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"only_initialization",required:!1,valid_types:"Bool",info:""},{name:"qpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit qpoints list or mesh. Either this or `qpoints_distance` should to be provided."},{name:"qpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between qpoints in reciprocal space. The explicit qpoints will be generated automatically by a calculation function based on the input structure."},{name:"qpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the qpoints based on a desired `qpoints_distance`. Setting this to `True` will force the qpoint mesh to have an even number of points along each lattice vector except for any non-periodic directions."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:204,message:"The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`. This exit status has been deprecated as the check it corresponded to was incorrect."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:401,message:"The work chain failed to merge the q-points data from multiple `PhCalculation`s because not all q-points were parsed."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.ph.base:PhBaseWorkChain"},"quantumespresso.pw.bands":{description:["Workchain to compute a band structure for a given structure using Quantum ESPRESSO pw.x.","","    The logic for the computation of various parameters for the BANDS step is as follows:","","    Number of bands:","        One can specify the number of bands to be used in the BANDS step either directly through the input parameters","        `bands.pw.parameters.SYSTEM.nbnd` or through `nbands_factor`. Note that specifying both is not allowed. When","        neither is specified nothing will be set by the work chain and the default of Quantum ESPRESSO will end up being","        used. If the `nbands_factor` is specified the maximum value of the following values will be used:","","        * `nbnd` of the preceding SCF calculation","        * 0.5 * nelectrons * nbands_factor","        * 0.5 * nelectrons + 4","","    Kpoints:","        There are three options; specify either an existing `KpointsData` through `bands_kpoints`, or specify the","        `bands_kpoint_distance`, or specify neither. For the former those exact kpoints will be used for the BANDS step.","        In the two other cases, the structure will first be normalized using SeekPath and the path along high-symmetry","        k-points will be generated on that structure. The distance between kpoints for the path will be equal to that","        of `bands_kpoints_distance` or the SeekPath default if not specified."],spec:{inputs:[{name:"bands",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the BANDS calculation."},{name:"scf",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."},{name:"structure",required:!0,valid_types:"StructureData",info:"The inputs structure."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the BANDS calculation. Specify either this or `bands_kpoints_distance`."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for the BANDS calculation. Specify either this or `bands_kpoints`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nbands_factor",required:!1,valid_types:"Float, NoneType",info:"The number of bands for the BANDS calculation is that used for the SCF multiplied by this factor."},{name:"relax",required:!1,valid_types:"Data",info:"Inputs for the `PwRelaxWorkChain`, if not specified at all, the relaxation step is skipped."}],outputs:[{name:"band_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the BANDS `PwBaseWorkChain`."},{name:"band_structure",required:!0,valid_types:"BandsData",info:"The computed band structure."},{name:"scf_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the SCF `PwBaseWorkChain`."},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the bands are computed."},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Cannot specify both `nbands_factor` and `bands.pw.parameters.SYSTEM.nbnd`."},{status:202,message:"Cannot specify both `bands_kpoints` and `bands_kpoints_distance`."},{status:401,message:"The PwRelaxWorkChain sub process failed"},{status:402,message:"The scf PwBasexWorkChain sub process failed"},{status:403,message:"The bands PwBasexWorkChain sub process failed"}]},class:"aiida_quantumespresso.workflows.pw.bands:PwBandsWorkChain"},"quantumespresso.pw.base":{description:["Workchain to run a Quantum ESPRESSO pw.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"pw",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit k-points list or mesh. Either this or `kpoints_distance` has to be provided."},{name:"kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will be generated automatically by a calculation function based on the input structure."},{name:"kpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the k-points based on a desired `kpoints_distance`. Setting this to `True` will force the k-point mesh to have an even number of points along each lattice vector except for any non-periodic directions."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The `output_structure` output node of the successful calculation if present."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"The explicit `pseudos` or `pseudo_family` could not be used to get the necessary pseudos."},{status:202,message:"Neither the `kpoints` nor the `kpoints_distance` input was specified."},{status:203,message:"Neither the `options` nor `automatic_parallelization` input was specified. This exit status has been deprecated as the check it corresponded to was incorrect."},{status:204,message:"The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`. This exit status has been deprecated as the check it corresponded to was incorrect."},{status:210,message:"Required key for `automatic_parallelization` was not specified.This exit status has been deprecated as the automatic parallellization feature was removed."},{status:211,message:"Unrecognized keys were specified for `automatic_parallelization`.This exit status has been deprecated as the automatic parallellization feature was removed."},{status:300,message:"The calculation failed with an unidentified unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:310,message:"The calculation failed with a known unrecoverable error."},{status:320,message:"The initialization calculation failed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."},{status:501,message:"Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF."},{status:710,message:"The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0."}]},class:"aiida_quantumespresso.workflows.pw.base:PwBaseWorkChain"},"quantumespresso.pw.relax":{description:["Workchain to relax a structure using Quantum ESPRESSO pw.x."],spec:{inputs:[{name:"base",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the main relax loop."},{name:"structure",required:!0,valid_types:"StructureData",info:"The inputs structure."},{name:"base_final_scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the final scf."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"max_meta_convergence_iterations",required:!1,valid_types:"Int",info:"The maximum number of variable cell relax iterations in the meta convergence cycle."},{name:"meta_convergence",required:!1,valid_types:"Bool",info:"If `True` the workchain will perform a meta-convergence on the cell volume."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"volume_convergence",required:!1,valid_types:"Float",info:"The volume difference threshold between two consecutive meta convergence iterations."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The `output_parameters` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"output_atomic_occupations",required:!1,valid_types:"Dict",info:""},{name:"output_band",required:!1,valid_types:"BandsData",info:"The `output_band` output node of the successful calculation if present."},{name:"output_kpoints",required:!1,valid_types:"KpointsData",info:""},{name:"output_structure",required:!1,valid_types:"StructureData",info:"The successfully relaxed structure."},{name:"output_trajectory",required:!1,valid_types:"TrajectoryData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"the relax PwBaseWorkChain sub process failed"},{status:402,message:"the final scf PwBaseWorkChain sub process failed"}]},class:"aiida_quantumespresso.workflows.pw.relax:PwRelaxWorkChain"},"quantumespresso.q2r.base":{description:["Workchain to run a Quantum ESPRESSO q2r.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"q2r",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"force_constants",required:!0,valid_types:"ForceConstantsData",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.q2r.base:Q2rBaseWorkChain"},"quantumespresso.xps":{description:["Workchain to compute X-ray photoelectron spectra (XPS) for a given structure.","","    The WorkChain itself firstly calls the PwRelaxWorkChain to relax the input structure if","    required. Then determines the input settings for each XPS calculation automatically using","    ``get_xspectra_structures()``. The input structures are generated from the standardized","    structure by converting each to a supercell with cell dimensions of at least 8.0 angstrom","    in each periodic dimension in order to sufficiently reduce the unphysical interaction","    of the core-hole with neighbouring images. The size of the minimum size requirement can be","    overriden by the user if required. Then the standard Delta-Self-Consistent-Field (ΔSCF)","    method is used to get the XPS binding energy. Finally, the XPS spectrum is calculated","    using the Voigt profile."],spec:{inputs:[{name:"ch_scf",required:!0,valid_types:"Data",info:"Input parameters for the basic xps workflow (core-hole SCF)."},{name:"core_hole_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of excited-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}".'},{name:"gipaw_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of ground-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}".'},{name:"structure",required:!0,valid_types:"StructureData",info:"Structure to be used for calculation."},{name:"abs_atom_marker",required:!1,valid_types:"Str",info:"The name for the Kind representing the absorbing atom in the structure. Will be used in all structures generated in ``get_xspectra_structures`` step."},{name:"atoms_list",required:!1,valid_types:"List, NoneType",info:"The indices of atoms to be considered for analysis."},{name:"calc_binding_energy",required:!1,valid_types:"Bool",info:"If `True`, run scf calculation for the supercell."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of execution."},{name:"core_hole_treatments",required:!1,valid_types:"Dict, NoneType",info:"Optional dictionary to set core-hole treatment to all elements present. The default full-core-hole treatment will be used if not specified."},{name:"correction_energies",required:!1,valid_types:"Dict, NoneType",info:"Optional dictionary to set the correction energy to all elements present. "},{name:"dry_run",required:!1,valid_types:"Bool, NoneType",info:"Terminate workchain steps before submitting calculations (test purposes only)."},{name:"elements_list",required:!1,valid_types:"List, NoneType",info:"The list of elements to be considered for analysis, each must be valid elements of the periodic table."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"relax",required:!1,valid_types:"Data",info:"Input parameters for the relax process. If not specified at all, the relaxation step is skipped."},{name:"spglib_settings",required:!1,valid_types:"Dict, NoneType",info:"Optional settings dictionary for the spglib call within ``get_xspectra_structures``."},{name:"structure_preparation_settings",required:!1,valid_types:"Dict, Float, Int, Bool, Str",info:"Optional settings dictionary for the ``get_xspectra_structures()`` method."},{name:"voight_gamma",required:!1,valid_types:"Float",info:"The gamma parameter for the Lorenzian broadening in the Voight method."},{name:"voight_sigma",required:!1,valid_types:"Float",info:"The sigma parameter for the gaussian broadening in the Voight method."}],outputs:[{name:"binding_energies",required:!0,valid_types:"Dict",info:"All the binding energy values for each element calculated by the WorkChain."},{name:"chemical_shifts",required:!0,valid_types:"Dict",info:"All the chemical shift values for each element calculated by the WorkChain."},{name:"final_spectra_be",required:!0,valid_types:"XyData",info:"The fully-resolved spectra for each element based on binding energy."},{name:"final_spectra_cls",required:!0,valid_types:"XyData",info:"The fully-resolved spectra for each element based on chemical shift."},{name:"output_parameters_ch_scf",required:!0,valid_types:"Dict",info:"The output parameters of each ``PwBaseWorkChain`` performed``."},{name:"optimized_structure",required:!1,valid_types:"StructureData",info:"The optimized structure from the ``relax`` process."},{name:"output_parameters_relax",required:!1,valid_types:"Dict",info:"The output_parameters of the relax step."},{name:"output_parameters_scf",required:!1,valid_types:"Dict",info:"The output_parameters of the scf step."},{name:"standardized_structure",required:!1,valid_types:"StructureData",info:"The standardized crystal structure used to generate structures for XPS sub-processes."},{name:"supercell_structure",required:!1,valid_types:"StructureData",info:"The supercell of ``outputs.standardized_structure`` used to generate structures for XPS sub-processes."},{name:"symmetry_analysis_data",required:!1,valid_types:"Dict",info:"The output parameters from ``get_xspectra_structures()``."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The Relax sub process failed"},{status:402,message:"The SCF Pw sub processes failed"},{status:402,message:"One or more CH_SCF Pw sub processes failed"}]},class:"aiida_quantumespresso.workflows.xps:XpsWorkChain"},"quantumespresso.xspectra.base":{description:["Workchain to run a Quantum ESPRESSO xspectra.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"xspectra",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit k-points mesh. Either this or `kpoints_distance` has to be provided."},{name:"kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will be generated automatically by a calculation function based on the input structure."},{name:"kpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the k-points based on a desired `kpoints_distance`. Setting this to `True` will force the k-point mesh to have an even number of points along each lattice vector except for any non-periodic directions."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"spectra",required:!0,valid_types:"XyData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:202,message:"Neither the `kpoints` nor the `kpoints_distance` input was specified."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso.workflows.xspectra.base:XspectraBaseWorkChain"},"quantumespresso.xspectra.core":{description:["Workchain to compute X-ray absorption spectra for a given structure using Quantum ESPRESSO.","","    The workflow follows the process required to compute the XAS of an input structure: an SCF calculation is performed","    using the provided structure, which is then followed by the calculation of the XAS itself by XSpectra. The","    calculations performed by the WorkChain in a typical run will be:","","    - PwSCF calculation with pw.x of the input structure with a core-hole present.","    - Generation of core-wavefunction data with upf2plotcore.sh (if requested).","    - XAS calculation with xspectra.x to compute the Lanczos coefficients and print the XANES spectra for the","      polarisation vectors requested in the input.","    - Collation of output data from pw.x and xspectra.x calculations, including a combination of XANES dipole spectra","      based on polarisation vectors to represent the powder spectrum of the structure (if requested).","","    If ``run_replot = True`` is set in the inputs (defaults to False), the WorkChain will run a second xspectra.x","    calculation which replots the spectra produced from the ``xs_prod`` step. This option can be very useful for","    obtaining a final spectrum at low levels of broadening (relative to the default of 0.5 eV), particularly as higher","    levels of broadening significantly speed up the convergence of the Lanczos procedure. Inputs for the replot","    calculation are found in the ``xs_plot`` namespace.","","    The core-wavefunction plot derived from the ground-state of the absorbing element can be provided as a top-level","    input or produced by the WorkChain. If left to the WorkChain, the ground-state pseudopotential assigned to the","    absorbing element will be used to generate this data using the upf2plotcore.sh utility script (via the","    ``aiida-shell`` plugin).","","    In its current stage of development, the workflow requires the following:","","    - An input structure where the desired absorbing atom in the system is marked as a separate Kind. The default","      behaviour for the WorkChain is to set the Kind name as 'X', however this can be changed via the `overrides`","      dictionary.","    - A code node for ``upf2plotcore``, configured for the ``aiida-shell`` plugin","      (https://github.com/sphuber/aiida-shell). Alternatively, a ``SinglefileData`` node from a previous ``ShellJob``","      run can be supplied under ``inputs.core_wfc_data``.","    - A suitable pair of pseudopotentials for the element type of the absorbing atom, one for the ground-state occupancy","      which contains GIPAW informtation for the core level of interest for the XAS (e.g. 1s in the case of a K-edge","      calculation) and the other containing a core hole. (For the moment this can be passed either via the","      ``core_hole_pseudos`` field in ``get_builder_from_protocol`` or via the overrides, but will be changed later once","      full families of core-hole pseudopotentials become available)."],spec:{inputs:[{name:"eps_vectors",required:!0,valid_types:"List",info:"The list of 3-vectors to use in XSpectra sub-processes. The number of sub-lists will subsequently define the number of XSpectra calculations to perform"},{name:"scf",required:!0,valid_types:"Data",info:"Input parameters for the `pw.x` calculation."},{name:"structure",required:!0,valid_types:"StructureData, HubbardStructureData",info:"Structure to be used for calculation, with at least one site containing the `abs_atom_marker` as the kind label."},{name:"xs_prod",required:!0,valid_types:"Data",info:"Input parameters for the `xspectra.x` calculation to compute the Lanczos."},{name:"abs_atom_marker",required:!1,valid_types:"Str, NoneType",info:"The name for the Kind representing the absorbing atom in the structure. Must corespond to a Kind within the StructureData node supplied to the calculation."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"core_wfc_data",required:!1,valid_types:"SinglefileData, NoneType",info:"The core wavefunction data file extracted from the ground-state pseudo for the absorbing atom."},{name:"dry_run",required:!1,valid_types:"Bool, NoneType",info:"Terminate workchain steps before submitting calculations (test purposes only)."},{name:"get_powder_spectrum",required:!1,valid_types:"Bool",info:"If `True`, the WorkChain will combine XANES dipole spectra computed using the XAS basis vectors defined according to the `get_powder_spectrum` CalcFunction."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"run_replot",required:!1,valid_types:"Bool",info:""},{name:"upf2plotcore_code",required:!1,valid_types:"AbstractCode, NoneType",info:"The code node required for upf2plotcore.sh configured for ``aiida-shell``. Must be provided if `core_wfc_data` is not provided."},{name:"xs_plot",required:!1,valid_types:"Data",info:"Input parameters for the re-plot `xspectra.x` calculation of the Lanczos."}],outputs:[{name:"parameters_scf",required:!0,valid_types:"Dict",info:"The output parameters of the SCF `PwBaseWorkChain`."},{name:"parameters_xspectra",required:!0,valid_types:"Dict",info:"The output dictionaries of each `XspectraBaseWorkChain` performed"},{name:"spectra",required:!0,valid_types:"XyData",info:"An XyData node containing all the final spectra produced by the WorkChain."},{name:"powder_spectrum",required:!1,valid_types:"XyData",info:"The simulated powder spectrum"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The SCF sub process failed"},{status:402,message:"One or more XSpectra sub processes failed"},{status:403,message:"The pseudo for the absorbing element contains no GIPAW information."}]},class:"aiida_quantumespresso.workflows.xspectra.core:XspectraCoreWorkChain"},"quantumespresso.xspectra.crystal":{description:["Workchain to compute all X-ray absorption spectra for a given structure using Quantum ESPRESSO.","","    The WorkChain follows the process required to compute all the K-edge XAS spectra for each","    element in a given structure. The WorkChain itself firstly calls the PwRelaxWorkChain to","    relax the input structure, then determines the input settings for each XAS","    calculation automatically using ``get_xspectra_structures()``:","","        - Firstly the input structure is converted to its conventional standard cell using","          ``spglib`` and detects the space group number for the conventional cell.","        - Symmetry analysis of the standardized structure using ``spglib`` is then used to","          determine the number of non-equivalent atomic sites in the structure for each","          element considered for analysis.","","    Using the symmetry data returned from ``get_xspectra_structures``, input structures for","    the XspectraCoreWorkChain are generated from the standardized structure by converting each","    to a supercell with cell dimensions of at least 8.0 angstroms in each periodic dimension -","    required in order to sufficiently reduce the unphysical interaction of the core-hole with","    neighbouring images. The size of the minimum size requirement can be overriden by the","    user if required. The WorkChain then uses the space group number to set the list of","    polarisation vectors for the ``XspectraCoreWorkChain`` to compute for all subsequent","    calculations."],spec:{inputs:[{name:"core",required:!0,valid_types:"Data",info:"Input parameters for the basic xspectra workflow (core-hole SCF + XAS."},{name:"core_hole_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of excited-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}".'},{name:"elements_list",required:!0,valid_types:"List",info:"The list of elements to be considered for analysis, each must be a valid element of the periodic table."},{name:"gipaw_pseudos",required:!0,valid_types:"UpfData, UpfData",info:'Dynamic namespace for pairs of ground-state pseudopotentials for each absorbing element. Must use the mapping "{element}" : {Upf}.'},{name:"structure",required:!0,valid_types:"StructureData",info:"Structure to be used for calculation."},{name:"abs_atom_marker",required:!1,valid_types:"Str",info:"The name for the Kind representing the absorbing atom in the structure. Will be used in all structures generated in ``get_xspectra_structures`` step."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculations will be cleaned at the end of execution."},{name:"core_hole_treatments",required:!1,valid_types:"Dict, NoneType",info:"Optional dictionary to set core-hole treatment to given elements present. The default full-core-hole treatment will be used if not specified."},{name:"core_wfc_data",required:!1,valid_types:"SinglefileData",info:"Input namespace to provide core wavefunction inputs for each element. Must follow the format: ``core_wfc_data__{symbol} = {node}``"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"relax",required:!1,valid_types:"Data",info:"Input parameters for the relax process. If not specified at all, the relaxation step is skipped."},{name:"return_all_powder_spectra",required:!1,valid_types:"Bool",info:"If ``True``, the WorkChain will return all ``powder_spectrum`` nodes from each ``XspectraCoreWorkChain`` sub-process."},{name:"spglib_settings",required:!1,valid_types:"Dict, NoneType",info:"Optional settings dictionary for the spglib call within ``get_xspectra_structures``."},{name:"structure_preparation_settings",required:!1,valid_types:"Dict, Float, Int, Bool, Str",info:"Optional settings dictionary for the ``get_xspectra_structures()`` method."},{name:"upf2plotcore_code",required:!1,valid_types:"AbstractCode, NoneType",info:"Code node for the upf2plotcore.sh ShellJob code."}],outputs:[{name:"final_spectra",required:!0,valid_types:"XyData",info:"The fully-resolved spectra for each element"},{name:"supercell_structure",required:!0,valid_types:"StructureData",info:"The supercell of ``outputs.standardized_structure`` used to generate structures for XSpectra sub-processes."},{name:"symmetry_analysis_data",required:!0,valid_types:"Dict",info:"The output parameters from ``get_xspectra_structures()``."},{name:"optimized_structure",required:!1,valid_types:"StructureData",info:"The optimized structure from the ``relax`` process."},{name:"parameters_relax",required:!1,valid_types:"Dict",info:"The output_parameters of the relax step."},{name:"parameters_scf",required:!1,valid_types:"Dict",info:"The output parameters of each ``PwBaseWorkChain`` performed in each ``XspectraCoreWorkChain``."},{name:"parameters_xspectra",required:!1,valid_types:"Dict",info:"The output dictionaries of each `XspectraCalculation` performed"},{name:"powder_spectra",required:!1,valid_types:"XyData",info:"All the spectra generated by the WorkChain."},{name:"standardized_structure",required:!1,valid_types:"StructureData",info:"The standardized crystal structure used to generate structures for XSpectra sub-processes."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:401,message:"The Relax sub process failed"},{status:402,message:"One or more XSpectra workflows failed"},{status:403,message:"The pseudos for one or more absorbing elements contain no GIPAW information."}]},class:"aiida_quantumespresso.workflows.xspectra.crystal:XspectraCrystalWorkChain"}},console_scripts:{"aiida-quantumespresso":"aiida_quantumespresso.cli:cmd_root"}},commits_count:33,development_status:"stable",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'noncollinearhydrogen' does not start with prefix 'quantumespresso.'","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'spinorbithydrogen' does not start with prefix 'quantumespresso.'"],summaryinfo:[{colorclass:"blue",text:"Calculations",count:20},{colorclass:"brown",text:"Parsers",count:13},{colorclass:"red",text:"Data",count:2},{colorclass:"green",text:"Workflows",count:11},{colorclass:"purple",text:"Console scripts",count:1},{colorclass:"orange",text:"Other (Tools calculations, Tools data orbitals)",count:3}],pip_install_cmd:"pip install aiida-quantumespresso",is_installable:"True"},"aiida-quantumespresso-hp":{code_home:"https://github.com/aiidateam/aiida-quantumespresso-hp",entry_point_prefix:"quantumespresso.hp",pip_url:"git+https://github.com/aiidateam/aiida-quantumespresso-hp",name:"aiida-quantumespresso-hp",package_name:"aiida_quantumespresso_hp",hosted_on:"github.com",metadata:{classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: POSIX :: Linux","Operating System :: MacOS :: MacOS X","Programming Language :: Python","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11"],author:"Sebastiaan P. Huber",author_email:"mail@sphuber.net"},aiida_version:"~=2.2",entry_points:{"aiida.calculations":{"quantumespresso.hp":{description:["`CalcJob` implementation for the hp.x code of Quantum ESPRESSO."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"The input parameters for the namelists."},{name:"parent_hp",required:!0,valid_types:"FolderData",info:""},{name:"parent_scf",required:!0,valid_types:"RemoteData",info:""},{name:"qpoints",required:!0,valid_types:"KpointsData",info:"The q-point grid on which to perform the perturbative calculation."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Optional node for special settings."}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required stdout output file."},{status:211,message:"The retrieved folder did not contain the required hubbard output file."},{status:212,message:"The retrieved folder did not contain the required hubbard chi output file."},{status:300,message:"Problems with one or more output files."},{status:310,message:"The stdout output file could not be read."},{status:311,message:"The stdout output file could not be parsed."},{status:312,message:"The stdout output file was incomplete."},{status:313,message:"The `HUBBARD.dat` could not be parsed."},{status:350,message:"The namelist in the input file contained invalid syntax and could not be parsed."},{status:360,message:"One of the required perturbation inputs files was not found."},{status:365,message:"The atomic positions were not sorted with Hubbard sites first."},{status:366,message:"The code failed due to Fermi shift, probably due to low energy cutoff or due to an incorrect treatment of an insulating state (i.e. no smearing shoudl be used)."},{status:400,message:"The calculation stopped prematurely because it ran out of walltime."},{status:410,message:"The electronic minimization cycle did not reach self-consistency."},{status:462,message:"The code failed during the cholesky factorization."},{status:490,message:"The code failed to reconstruct the full chi matrix as some chi matrices were missing"},{status:495,message:"The code failed due to incompatibility between the FFT grid and the parallelization options."}]},class:"aiida_quantumespresso_hp.calculations.hp:HpCalculation"}},"aiida.parsers":{"quantumespresso.hp":"aiida_quantumespresso_hp.parsers.hp:HpParser"},"aiida.workflows":{"quantumespresso.hp.main":{description:["Work chain to run a Quantum ESPRESSO hp.x calculation.","","    If the `parallelize_atoms` input is set to `True`, the calculation will be parallelized over the Hubbard atoms by","    running the `HpParallelizeAtomsWorkChain`. When parallelizing over atoms, if the `parallelize_qpoints` is `True`,","    each `HpParallelizeAtomsWorkChain` will be parallelized over its perturbations (q points) running the","    `HpParallelizeQpointsWorkChain`. Otherwise a single `HpBaseWorkChain` will be launched that will compute","    every Hubbard atom, and every q point in serial.","","    .. important:: q point parallelization is only possible when parallelization over atoms is performed."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_concurrent_base_workchains",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parallelize_atoms",required:!1,valid_types:"Bool",info:""},{name:"parallelize_qpoints",required:!1,valid_types:"Bool",info:""},{name:"qpoints",required:!1,valid_types:"KpointsData, NoneType",info:"An explicit q-points list or mesh. Either this or `qpoints_distance` has to be provided."},{name:"qpoints_distance",required:!1,valid_types:"Float, NoneType",info:"The minimum desired distance in 1/Å between q-points in reciprocal space. The explicit q-points will be generated automatically by a calculation function based on the input structure."},{name:"qpoints_force_parity",required:!1,valid_types:"Bool, NoneType",info:"Optional input when constructing the q-points based on a desired `qpoints_distance`. Setting this to `True` will force the q-point mesh to have an even number of points along each lattice vector except for any non-periodic directions."}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:200,message:"Neither the `qpoints` nor the `qpoints_distance`, or the `hp.hubbard_structure` input were specified."},{status:300,message:"A child work chain failed."}]},class:"aiida_quantumespresso_hp.workflows.hp.main:HpWorkChain"},"quantumespresso.hp.parallelize_atoms":{description:["Work chain to launch a Quantum Espresso hp.x calculation parallelizing over the Hubbard atoms."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"init_walltime",required:!1,valid_types:"int",info:"The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600)."},{name:"max_concurrent_base_workchains",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parallelize_qpoints",required:!1,valid_types:"Bool",info:""}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"A child work chain failed."},{status:301,message:"The child work chain failed."},{status:302,message:"The child work chain failed."}]},class:"aiida_quantumespresso_hp.workflows.hp.parallelize_atoms:HpParallelizeAtomsWorkChain"},"quantumespresso.hp.parallelize_qpoints":{description:["Work chain to launch a Quantum Espresso hp.x calculation parallelizing over the q points on a single Hubbard atom."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"init_walltime",required:!1,valid_types:"int",info:"The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600)."},{name:"max_concurrent_base_workchains",required:!1,valid_types:"Int, NoneType",info:""},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"A child work chain failed."},{status:301,message:"The child work chain failed."},{status:302,message:"The child work chain failed."}]},class:"aiida_quantumespresso_hp.workflows.hp.parallelize_qpoints:HpParallelizeQpointsWorkChain"},"quantumespresso.hp.base":{description:["Workchain to run a Quantum ESPRESSO hp.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"hp",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"only_initialization",required:!1,valid_types:"Bool",info:""}],outputs:[{name:"parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"hubbard",required:!1,valid_types:"Dict",info:"Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file."},{name:"hubbard_chi",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_matrices",required:!1,valid_types:"ArrayData",info:""},{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"``HubbardStructureData`` containing the new Hubbard parameters."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"The calculation failed with an unrecoverable error."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_quantumespresso_hp.workflows.hp.base:HpBaseWorkChain"},"quantumespresso.hp.hubbard":{description:["Workchain computing the self-consistent Hubbard parameters of a structure.","","    It iteratively relaxes the structure (optional) with the ``PwRelaxWorkChain``","    and computes the Hubbard parameters through the ``HpWorkChain``,","    using the remote folder of an scf performed via the ``PwBaseWorkChain``,","    until the Hubbard values are converged within certain tolerance(s).","","    The procedure in each step of the convergence cycle is slightly different depending on the electronic and","    magnetic properties of the system. Each cycle will roughly consist of three steps:","","    * Relaxing the structure at the current Hubbard values (optional).","    * One or two SCF calculations depending whether the system is metallic or insulating, respectively.","    * A self-consistent calculation of the Hubbard parameters, restarted from the last SCF run.","","    The possible options for the set of SCF calculations that have to be run in the second step look are:","","    * Metals:","","        - SCF with smearing.","","    * Insulators","","        - SCF with smearing.","        - SCF with fixed occupations; if magnetic, total magnetization and number of bands","            are fixed to the values found from the previous SCF calculation.","","    When convergence is achieved a node will be returned containing the final converged","    :class:`~aiida_quantumespresso.data.hubbard_structure.HubbardStructureData`."],spec:{inputs:[{name:"hubbard",required:!0,valid_types:"Data",info:""},{name:"hubbard_structure",required:!0,valid_types:"HubbardStructureData",info:"The HubbardStructureData containing the initialized parameters for triggering the Hubbard atoms which the `hp.x` code will perturbe."},{name:"scf",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations of the (relax-)scf-hp cycle."},{name:"meta_convergence",required:!1,valid_types:"Bool",info:"Whether performing the self-consistent cycle. If False, it will stop at the first iteration."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"relax",required:!1,valid_types:"Data",info:"Inputs for the `PwRelaxWorkChain` that, when defined, will iteratively relax the structure."},{name:"relax_frequency",required:!1,valid_types:"Int, NoneType",info:"Integer value referring to the number of iterations to wait before performing the `relax` step."},{name:"skip_relax_iterations",required:!1,valid_types:"Int, NoneType",info:"The number of iterations for skipping the `relax` step without performing check on parameters convergence."},{name:"tolerance_intersite",required:!1,valid_types:"Float",info:"Tolerance value for self-consistent DFT+U+V calculation. It refers to the only off-diagonal elements V."},{name:"tolerance_onsite",required:!1,valid_types:"Float",info:"Tolerance value for self-consistent calculation of Hubbard U. In case of DFT+U+V calculation, it refers to the diagonal elements (i.e. on-site)."}],outputs:[{name:"hubbard_structure",required:!1,valid_types:"HubbardStructureData",info:"The Hubbard structure containing the structure and associated Hubbard parameters."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:330,message:"Failed to determine the correct pseudo potential after the structure changed its kind names."},{status:401,message:"The reconnaissance PwBaseWorkChain sub process failed"},{status:402,message:"The PwRelaxWorkChain sub process failed in iteration {iteration}"},{status:403,message:"The scf PwBaseWorkChain sub process failed in iteration {iteration}"},{status:404,message:"The HpWorkChain sub process failed in iteration {iteration}"},{status:405,message:"The scf PwBaseWorkChain sub process in iteration {iteration}returned a non integer total magnetization (threshold exceeded)."},{status:601,message:"The Hubbard parameters did not converge at the last iteration #{iteration}"}]},class:"aiida_quantumespresso_hp.workflows.hubbard:SelfConsistentHubbardWorkChain"}}},commits_count:14,development_status:"beta",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W009'>W009</a>: Prefix 'quantumespresso.hp' does not follow naming convention."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:5}],pip_install_cmd:"pip install git+https://github.com/aiidateam/aiida-quantumespresso-hp",is_installable:"True"},"aiida-raspa":{code_home:"https://github.com/yakutovicha/aiida-raspa",entry_point_prefix:"raspa",pip_url:"aiida-raspa",plugin_info:"https://raw.github.com/yakutovicha/aiida-raspa/master/setup.json",name:"aiida-raspa",package_name:"aiida_raspa",hosted_on:"github.com",metadata:{release_date:"2023-08-26",description:"AiiDA plugin for RASPA code",author_email:"Aliaksandr Yakutovich <aliaksandr.yakutovich@epfl.ch>, Miriam Pougin <miriam.pougin@epfl.ch>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"2.0.0"},aiida_version:">=2.3,<3.0",entry_points:{"aiida.calculations":{raspa:{description:["This is a RaspaCalculation, subclass of CalcJob, to prepare input for RASPA code.","    For information on RASPA, refer to: https://github.com/iraspa/raspa2."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"block_pocket",required:!1,valid_types:"SinglefileData",info:"Zeo++ block pocket file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"file",required:!1,valid_types:"SinglefileData",info:"Additional input file(s)"},{name:"framework",required:!1,valid_types:"CifData",info:"Input framework(s)"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote folder used to continue the same simulation stating from the binary restarts."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"retrieved_parent_folder",required:!1,valid_types:"FolderData, NoneType",info:"To use an old calculation as a starting poing for a new one."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional input parameters"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The results of a calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"warnings",required:!1,valid_types:"List",info:"Warnings that appeared during the calculation"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The retrieved folder data node could not be accessed."},{status:101,message:"The retrieved folder does not contain an output file."},{status:102,message:'The output does not contain "Starting simulation".'},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:500,message:"The calculation could not be completed due to the lack of time."}]},class:"aiida_raspa.calculations:RaspaCalculation"}},"aiida.parsers":{raspa:"aiida_raspa.parsers:RaspaParser"},"aiida.workflows":{"raspa.base":{description:["Workchain to run a RASPA calculation with automated error handling and restarts."],spec:{inputs:[{name:"raspa",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The results of a calculation"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"warnings",required:!1,valid_types:"List",info:"Warnings that appeared during the calculation"}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_raspa.workchains:RaspaBaseWorkChain"}}},commits_count:0,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-raspa",is_installable:"True"},"aiida-shell":{code_home:"https://github.com/sphuber/aiida-shell",entry_point_prefix:"core",pip_url:"aiida-shell",plugin_info:"https://raw.github.com/sphuber/aiida-shell/master/pyproject.toml",name:"aiida-shell",package_name:"aiida_shell",hosted_on:"github.com",metadata:{release_date:"2024-09-18",description:"AiiDA plugin that makes running shell commands easy.",author_email:'"Sebastiaan P. Huber" <mail@sphuber.net>',classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering"],version:"0.8.0"},aiida_version:">=2.6.1,<3.0",entry_points:{"aiida.calculations":{"core.shell":{description:["Implementation of :class:`aiida.engine.CalcJob` to run a simple shell command."],spec:{inputs:[{name:"code",required:!0,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"arguments",required:!1,valid_types:"List, NoneType",info:""},{name:"filenames",required:!1,valid_types:"Dict, NoneType",info:""},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"nodes",required:!1,valid_types:"Data",info:""},{name:"outputs",required:!1,valid_types:"List, NoneType",info:""},{name:"parser",required:!1,valid_types:"EntryPointData, PickledData, NoneType",info:""},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Exit status could not be determined: exit status file was not retrieved."},{status:301,message:"Exit status could not be determined: exit status file does not contain a valid integer."},{status:302,message:"The stdout file was not retrieved."},{status:303,message:"One or more output files defined in the `outputs` input were not retrieved: {missing_filepaths}."},{status:310,message:"Callable specified in the `parser` input excepted: {exception}."},{status:400,message:"The command exited with a non-zero status: {status} {stderr}."},{status:410,message:"The command exited with a zero status but the stderr was not empty."}]},class:"aiida_shell.calculations.shell:ShellJob"}},"aiida.data":{"core.code.installed.shell":"aiida_shell.data.code:ShellCode","core.entry_point":"aiida_shell.data.entry_point:EntryPointData","core.pickled":"aiida_shell.data.pickled:PickledData"},"aiida.parsers":{"core.shell":"aiida_shell.parsers.shell:ShellParser"}},commits_count:34,development_status:"beta",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W009'>W009</a>: Prefix 'core' does not follow naming convention."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"red",text:"Data",count:3}],pip_install_cmd:"pip install aiida-shell",is_installable:"True"},"aiida-siesta":{code_home:"https://github.com/siesta-project/aiida_siesta_plugin/tree/master",documentation_url:"https://aiida-siesta-plugin.readthedocs.io/",entry_point_prefix:"siesta",pip_url:"aiida-siesta",name:"aiida-siesta",package_name:"aiida_siesta",hosted_on:"github.com",metadata:{release_date:"2022-07-17",description:"A plugin for Siesta's basic functionality within the AiiDA framework.",author_email:'Albero Garcia <albertog@icmab.es>, "Victor M. Garcia-Suarez" <garciavictor@uniovi.es>, Emanuele Bosoni <ebosoni@icmab.es>, Vladimir Dikan <vdikan@icmab.es>, Pol Febrer <pol.febrer@icn2.cat>',classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"2.0.0"},aiida_version:">=2.0.0,<3.0.0",entry_points:{"aiida.calculations":{"siesta.siesta":{description:["Siesta calculator class for AiiDA."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"Input structure"},{name:"bandskpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints for bands"},{name:"basis",required:!1,valid_types:"Dict, NoneType",info:"Input basis"},{name:"ions",required:!1,valid_types:"IonData",info:"Input ion file"},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints"},{name:"lua",required:!1,valid_types:"",info:"Script and files for the Lua engine"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"optical",required:!1,valid_types:"Dict, NoneType",info:"Specifications for optical properties"},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Parent folder"},{name:"pseudos",required:!1,valid_types:"PsfData, PsmlData",info:"Input pseudo potentials"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Input settings"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The calculation results"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:"Optional band structure"},{name:"forces_and_stress",required:!1,valid_types:"ArrayData",info:"Optional forces and stress"},{name:"ion_files",required:!1,valid_types:"IonData",info:""},{name:"optical_eps2",required:!1,valid_types:"ArrayData",info:"Optional eps2 optical data"},{name:"output_structure",required:!1,valid_types:"StructureData",info:"Optional relaxed structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:350,message:'Statement "Job completed" not detected, unknown error'},{status:448,message:"Problems in the polarization of a basis element"},{status:449,message:"Split_norm parameter too small"},{status:450,message:"Calculation did not reach scf convergence!"},{status:451,message:"Calculation did not reach geometry convergence!"},{status:452,message:"Bands analysis was requested, but file is not present"},{status:453,message:"Failure while parsing the bands file"},{status:454,message:"Optical calculation requested, but file is not present"}]},class:"aiida_siesta.calculations.siesta:SiestaCalculation"},"siesta.stm":{description:['Plugin for the "plstm" program in the Siesta distribution.',"",'    The "plstm" program takes the .LDOS file and generates a plot file with a simulated STM image.','    It supports both the old "plstm" versions (inputs in a files) and the new ones (inputs in the command','    line). Spin options are supported only in recent "plstm" versions, therefore ignored otherwise.'],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"ldos_folder",required:!0,valid_types:"RemoteData",info:"Parent folder"},{name:"mode",required:!0,valid_types:"Str",info:'Allowed values are "constant-height" or "constant-current"'},{name:"value",required:!0,valid_types:"Float",info:"Value of height in Ang or value of current in e/bohr**3"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Input settings"},{name:"spin_option",required:!1,valid_types:"Str",info:'Spin option follows plstm sintax: "q" no spin, "s" total spin, "x","y","z" the three spin components'}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"For the moment only parser version and name of .STM file"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"stm_array",required:!0,valid_types:"ArrayData",info:"The contour data for the STM image"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The retrieved folder data node could not be accessed."},{status:101,message:"The retrieved folder does not contain a CH.STM file"},{status:102,message:"The .STM file can not be read"},{status:102,message:"The array containing the STM data can not be produced"},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"}]},class:"aiida_siesta.calculations.stm:STMCalculation"}},"aiida.parsers":{"siesta.parser":"aiida_siesta.parsers.siesta:SiestaParser","siesta.stm":"aiida_siesta.parsers.stm:STMParser"},"aiida.workflows":{"siesta.base":{description:["Base Workchain to launch a total energy calculation via Siesta."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"options",required:!0,valid_types:"Dict",info:""},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"Input structure"},{name:"bandskpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints for bands"},{name:"basis",required:!1,valid_types:"Dict, NoneType",info:"Input basis"},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"ions",required:!1,valid_types:"IonData",info:"Input ion file"},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints"},{name:"lua",required:!1,valid_types:"",info:"Script and files for the Lua engine"},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"optical",required:!1,valid_types:"Dict, NoneType",info:"Specifications for optical properties"},{name:"parent_calc_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Parent folder"},{name:"pseudo_family",required:!1,valid_types:"Str, NoneType",info:""},{name:"pseudos",required:!1,valid_types:"PsfData, PsmlData",info:"Input pseudo potentials"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Input settings"}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The calculation results"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:"Optional band structure"},{name:"forces_and_stress",required:!1,valid_types:"ArrayData",info:"Optional forces and stress"},{name:"ion_files",required:!1,valid_types:"IonData",info:""},{name:"optical_eps2",required:!1,valid_types:"ArrayData",info:"Optional eps2 optical data"},{name:"output_structure",required:!1,valid_types:"StructureData",info:"Optional relaxed structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."},{status:403,message:"Basis polarization problem."},{status:404,message:"Error in the parsing of bands"}]},class:"aiida_siesta.workflows.base:SiestaBaseWorkChain"},"siesta.eos":{description:["WorkChain to calculate the equation of state of a solid.","","    The cell shape is fixed, only the volume is rescaled.","    In particular the volumes considered are 7 equidistant volumes","    around a starting volume. The starting volume is","    an optional input of the WorkChain (called volume_per_atom).","    If not specified, the input structure volume is used with no modifications.","    All the SiestaBaseWorkChain inputs are other inputs of the workchain.","    This WorkChain also tries to perform a Birch_Murnaghan fit","    on the calculatad E(V) data."],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Input code"},{name:"options",required:!0,valid_types:"Dict",info:""},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters"},{name:"structure",required:!0,valid_types:"StructureData",info:"Input structure"},{name:"bandskpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Input kpoints for bands"},{name:"basis",required:!1,valid_types:"Dict, NoneType",info:"Input basis"},{name:"batch_size",required:!1,valid_types:"Int",info:`The maximum number of simulations that should run at the same time.
             You can set this to a very large number to make sure that all simulations run in
             one single batch if you want.`},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"ions",required:!1,valid_types:"IonData",info:"Input ion file"},{name:"iterate_mode",required:!1,valid_types:"Str",info:`Indicates the way the parameters should be iterated.
             Currently allowed values are:
@@ -1360,8 +1412,8 @@ To fix this you could try to:
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
 </pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.","<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'ssh_only' does not start with prefix 'sshonly.'"],summaryinfo:[{colorclass:"orange",text:"Other (Transports)",count:1}],pip_install_cmd:"pip install --pre aiida-sshonly",is_installable:"False"},"aiida-statefile-schedulers":{code_home:"https://github.com/dev-zero/aiida-statefile-schedulers",development_status:"beta",entry_point_prefix:"statefile_schedulers",pip_url:"aiida-statefile-schedulers",name:"aiida-statefile-schedulers",package_name:"aiida_statefile_schedulers",hosted_on:"github.com",metadata:{release_date:"2021-11-23",description:"Simple statefile-driven task schedulers for AiiDA",author:"Tiziano Müller",author_email:"tm@dev-zero.ch",license:"MIT",home_page:"https://github.com/dev-zero/aiida-statefile-schedulers",classifiers:["Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"0.2.1"},aiida_version:null,entry_points:{"aiida.schedulers":{"statefile_schedulers.direct":"aiida_statefile_schedulers.schedulers.direct:StatefileDirectScheduler"}},commits_count:0,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W019'>W019</a>: No <code>bdist_wheel</code> available for PyPI release.","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found","<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"orange",text:"Other (Schedulers)",count:1}],pip_install_cmd:"pip install aiida-statefile-schedulers",is_installable:"True"},"aiida-strain":{code_home:"https://github.com/greschd/aiida-strain",documentation_url:"https://aiida-strain.readthedocs.io",entry_point_prefix:"strain",pip_url:"aiida-strain",name:"aiida-strain",package_name:"aiida_strain",hosted_on:"github.com",metadata:{release_date:"2019-11-22",description:"AiiDA Plugin for applying strain to structures",author:"Dominik Gresch",author_email:"greschd@gmx.ch",license:"Apache 2.0",home_page:"https://aiida-strain.readthedocs.io",classifiers:["Development Status :: 3 - Alpha","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: Apache Software License","Programming Language :: Python :: 3.6","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Topic :: Scientific/Engineering :: Physics"],version:"0.2.0"},aiida_version:null,entry_points:{"aiida.workflows":{"strain.apply_strains":{description:["Workchain to create strained structures from a given input structure."],spec:{inputs:[{name:"strain_kind",required:!0,valid_types:"Str",info:""},{name:"strain_parameters",required:!0,valid_types:"Str",info:""},{name:"strain_strengths",required:!0,valid_types:"List",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_strain:ApplyStrains"},"strain.apply_strains_with_symmetry":{description:["Workchain to create strained structures from an input structure, and select the symmetries which are compatible with the strained structure from a set of given input symmetries."],spec:{inputs:[{name:"strain_kind",required:!0,valid_types:"Str",info:""},{name:"strain_parameters",required:!0,valid_types:"Str",info:""},{name:"strain_strengths",required:!0,valid_types:"List",info:""},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"symmetries",required:!0,valid_types:"SinglefileData",info:""},{name:"symmetry_repr_code",required:!0,valid_types:"Code",info:""},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_strain:ApplyStrainsWithSymmetry"}}},commits_count:0,development_status:"alpha",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W019'>W019</a>: No <code>bdist_wheel</code> available for PyPI release.","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[{colorclass:"green",text:"Workflows",count:2}],pip_install_cmd:"pip install aiida-strain",is_installable:"True"},"aiida-supercell":{code_home:"https://github.com/pzarabadip/aiida-supercell",development_status:"stable",documentation_url:"https://aiida-supercell.readthedocs.io/",entry_point_prefix:"supercell",pip_url:"git+https://github.com/pzarabadip/aiida-supercell",name:"aiida-supercell",package_name:"aiida_supercell",hosted_on:"github.com",metadata:{author:"Pezhman Zarabadi-Poor",author_email:"pzarabadip@gmail.com",version:"1.0.1",description:"AiiDA Plugin for Supercell program",classifiers:["Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"]},aiida_version:">=1.0.0,<2.0",entry_points:{"aiida.calculations":{supercell:"aiida_supercell.calculations:SupercellCalculation"},"aiida.parsers":{supercell:"aiida_supercell.parsers:SupercellParser"}},commits_count:0,errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-supercell<pre>Collecting git+https://github.com/pzarabadip/aiida-supercell
-  Cloning https://github.com/pzarabadip/aiida-supercell to /tmp/pip-req-build-0k5n76zn
-  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-supercell /tmp/pip-req-build-0k5n76zn
+  Cloning https://github.com/pzarabadip/aiida-supercell to /tmp/pip-req-build-dxyvp8lp
+  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-supercell /tmp/pip-req-build-dxyvp8lp
   Resolved https://github.com/pzarabadip/aiida-supercell to commit 24a89f990fcf84584a51f49b53311a5c6db18347
   Preparing metadata (setup.py): started
   Preparing metadata (setup.py): finished with status 'done'
@@ -1509,7 +1561,7 @@ hint: See above for details.
             The restart folder from a previous workchain run that is going to be used.
             `},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:""},{name:"site_magnetization",required:!1,valid_types:"Dict, NoneType",info:"Site magnetization to be used as MAGMOM"},{name:"verbose",required:!1,valid_types:"Bool, NoneType",info:`
             If True, enable more detailed output during workchain execution.
-            `},{name:"wavecar",required:!1,valid_types:"WavefunData, NoneType",info:""}],outputs:[{name:"misc",required:!0,valid_types:"Dict",info:"The output parameters containing smaller quantities that do not depend on system size."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:"The output band structure."},{name:"born_charges",required:!1,valid_types:"ArrayData",info:"The output Born effective charges."},{name:"charge_density",required:!1,valid_types:"ArrayData",info:"The output charge density."},{name:"chgcar",required:!1,valid_types:"ChargedensityData",info:"The output charge density CHGCAR file."},{name:"custom_outputs",required:!1,valid_types:"",info:""},{name:"dielectrics",required:!1,valid_types:"ArrayData",info:"The output dielectric functions."},{name:"dos",required:!1,valid_types:"ArrayData",info:"The output dos."},{name:"dynmat",required:!1,valid_types:"ArrayData",info:"The output dynamical matrix."},{name:"energies",required:!1,valid_types:"ArrayData",info:"The output total energies."},{name:"forces",required:!1,valid_types:"ArrayData",info:"The output forces."},{name:"hessian",required:!1,valid_types:"ArrayData",info:"The output Hessian matrix."},{name:"kpoints",required:!1,valid_types:"KpointsData",info:"The output k-points."},{name:"magnetization_density",required:!1,valid_types:"ArrayData",info:"The output magnetization density."},{name:"projectors",required:!1,valid_types:"ArrayData",info:"The output projectors of decomposition."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"site_magnetization",required:!1,valid_types:"Dict",info:"The output of the site magnetization"},{name:"stress",required:!1,valid_types:"ArrayData",info:"The output stress."},{name:"structure",required:!1,valid_types:"StructureData",info:"The output structure."},{name:"trajectory",required:!1,valid_types:"TrajectoryData",info:"The output trajectory data."},{name:"wavecar",required:!1,valid_types:"WavefunData",info:"The output plane wave coefficients file."}],exit_codes:[{status:0,message:"the sun is shining"},{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"the calculation is missing at least one required output in the restart workchain"},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:400,message:"the run_calculation step did not successfully add a calculation node to the context"},{status:401,message:"the maximum number of iterations was exceeded"},{status:402,message:"the calculation finished with an unexpected calculation state"},{status:403,message:"the calculation experienced and unexpected failure"},{status:404,message:"the calculation failed to submit, twice in a row"},{status:405,message:"the calculation failed for an unknown reason, twice in a row"},{status:500,message:"Missing critical output for inspecting the status of the calculation."},{status:501,message:"Cannot handle the error - inputs are likely need to be revised manually. Message: {message}"},{status:502,message:"Cannot handle the error - the last calculation did not reach the end of execution."},{status:503,message:"Cannot handle the error - the last calculation did not reach electronic convergence."},{status:504,message:"The ionic relaxation is not converged."},{status:505,message:"At least one of the ionic steps during the relaxation has did not have converged electronic structure."},{status:700,message:"the user did not supply a potential family name"},{status:701,message:"ValueError was returned from get_potcars_from_structure"},{status:702,message:"the potential does not exist"},{status:703,message:"the exception: {exception} was thrown while massaging the parameters"}]},class:"aiida_vasp.workchains.vasp:VaspWorkChain"}},console_scripts:{"mock-vasp":"aiida_vasp.commands.mock_vasp:mock_vasp","mock-vasp-strict":"aiida_vasp.commands.mock_vasp:mock_vasp_strict"}},commits_count:194,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:4},{colorclass:"brown",text:"Parsers",count:3},{colorclass:"red",text:"Data",count:5},{colorclass:"green",text:"Workflows",count:7},{colorclass:"purple",text:"Console scripts",count:2},{colorclass:"orange",text:"Other (Data commands, Groups)",count:2}],pip_install_cmd:"pip install aiida-vasp",is_installable:"True"},"aiida-vibroscopy":{entry_point_prefix:"vibroscopy",plugin_info:"https://raw.githubusercontent.com/bastonero/aiida-vibroscopy/main/pyproject.toml",code_home:"https://github.com/bastonero/aiida-vibroscopy",version_file:"https://raw.githubusercontent.com/bastonero/aiida-vibroscopy/main/src/aiida_vibroscopy/__init__.py",pip_url:"aiida-vibroscopy",documentation_url:"https://aiida-vibroscopy.readthedocs.io/en/latest/",name:"aiida-vibroscopy",package_name:"aiida_vibroscopy",hosted_on:"github.com",metadata:{release_date:"2024-09-11",description:"AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.",author_email:"Lorenzo Bastonero <bastonero.lorenzo@gmail.com>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: Other/Proprietary License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"1.1.1"},aiida_version:">=2.2.2,<3.0.0",entry_points:{"aiida.data":{"vibroscopy.fp":"aiida_vibroscopy.data.vibro_fp:VibrationalFrozenPhononData","vibroscopy.vibrational":"aiida_vibroscopy.data.vibro_lr:VibrationalData"},"aiida.workflows":{"vibroscopy.dielectric":{description:["Workchain computing different second and third order tensors.","","    It computes the high frequency dielectric tensor, the Born effective charges,","    the non-linear optical susceptibility and Raman tensors","    using homogeneous small electric fields via the electric enthalpy functional."],spec:{inputs:[{name:"central_difference",required:!0,valid_types:"",info:"The inputs for the central difference scheme."},{name:"property",required:!0,valid_types:"str",info:`Valid inputs are:ir
+            `},{name:"wavecar",required:!1,valid_types:"WavefunData, NoneType",info:""}],outputs:[{name:"misc",required:!0,valid_types:"Dict",info:"The output parameters containing smaller quantities that do not depend on system size."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:"The output band structure."},{name:"born_charges",required:!1,valid_types:"ArrayData",info:"The output Born effective charges."},{name:"charge_density",required:!1,valid_types:"ArrayData",info:"The output charge density."},{name:"chgcar",required:!1,valid_types:"ChargedensityData",info:"The output charge density CHGCAR file."},{name:"custom_outputs",required:!1,valid_types:"",info:""},{name:"dielectrics",required:!1,valid_types:"ArrayData",info:"The output dielectric functions."},{name:"dos",required:!1,valid_types:"ArrayData",info:"The output dos."},{name:"dynmat",required:!1,valid_types:"ArrayData",info:"The output dynamical matrix."},{name:"energies",required:!1,valid_types:"ArrayData",info:"The output total energies."},{name:"forces",required:!1,valid_types:"ArrayData",info:"The output forces."},{name:"hessian",required:!1,valid_types:"ArrayData",info:"The output Hessian matrix."},{name:"kpoints",required:!1,valid_types:"KpointsData",info:"The output k-points."},{name:"magnetization_density",required:!1,valid_types:"ArrayData",info:"The output magnetization density."},{name:"projectors",required:!1,valid_types:"ArrayData",info:"The output projectors of decomposition."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."},{name:"site_magnetization",required:!1,valid_types:"Dict",info:"The output of the site magnetization"},{name:"stress",required:!1,valid_types:"ArrayData",info:"The output stress."},{name:"structure",required:!1,valid_types:"StructureData",info:"The output structure."},{name:"trajectory",required:!1,valid_types:"TrajectoryData",info:"The output trajectory data."},{name:"wavecar",required:!1,valid_types:"WavefunData",info:"The output plane wave coefficients file."}],exit_codes:[{status:0,message:"the sun is shining"},{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:300,message:"the calculation is missing at least one required output in the restart workchain"},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:400,message:"the run_calculation step did not successfully add a calculation node to the context"},{status:401,message:"the maximum number of iterations was exceeded"},{status:402,message:"the calculation finished with an unexpected calculation state"},{status:403,message:"the calculation experienced and unexpected failure"},{status:404,message:"the calculation failed to submit, twice in a row"},{status:405,message:"the calculation failed for an unknown reason, twice in a row"},{status:500,message:"Missing critical output for inspecting the status of the calculation."},{status:501,message:"Cannot handle the error - inputs are likely need to be revised manually. Message: {message}"},{status:502,message:"Cannot handle the error - the last calculation did not reach the end of execution."},{status:503,message:"Cannot handle the error - the last calculation did not reach electronic convergence."},{status:504,message:"The ionic relaxation is not converged."},{status:505,message:"At least one of the ionic steps during the relaxation has did not have converged electronic structure."},{status:700,message:"the user did not supply a potential family name"},{status:701,message:"ValueError was returned from get_potcars_from_structure"},{status:702,message:"the potential does not exist"},{status:703,message:"the exception: {exception} was thrown while massaging the parameters"}]},class:"aiida_vasp.workchains.vasp:VaspWorkChain"}},console_scripts:{"mock-vasp":"aiida_vasp.commands.mock_vasp:mock_vasp","mock-vasp-strict":"aiida_vasp.commands.mock_vasp:mock_vasp_strict"}},commits_count:199,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:4},{colorclass:"brown",text:"Parsers",count:3},{colorclass:"red",text:"Data",count:5},{colorclass:"green",text:"Workflows",count:7},{colorclass:"purple",text:"Console scripts",count:2},{colorclass:"orange",text:"Other (Data commands, Groups)",count:2}],pip_install_cmd:"pip install aiida-vasp",is_installable:"True"},"aiida-vibroscopy":{entry_point_prefix:"vibroscopy",plugin_info:"https://raw.githubusercontent.com/bastonero/aiida-vibroscopy/main/pyproject.toml",code_home:"https://github.com/bastonero/aiida-vibroscopy",version_file:"https://raw.githubusercontent.com/bastonero/aiida-vibroscopy/main/src/aiida_vibroscopy/__init__.py",pip_url:"aiida-vibroscopy",documentation_url:"https://aiida-vibroscopy.readthedocs.io/en/latest/",name:"aiida-vibroscopy",package_name:"aiida_vibroscopy",hosted_on:"github.com",metadata:{release_date:"2024-09-11",description:"AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.",author_email:"Lorenzo Bastonero <bastonero.lorenzo@gmail.com>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: Other/Proprietary License","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"1.1.1"},aiida_version:">=2.2.2,<3.0.0",entry_points:{"aiida.data":{"vibroscopy.fp":"aiida_vibroscopy.data.vibro_fp:VibrationalFrozenPhononData","vibroscopy.vibrational":"aiida_vibroscopy.data.vibro_lr:VibrationalData"},"aiida.workflows":{"vibroscopy.dielectric":{description:["Workchain computing different second and third order tensors.","","    It computes the high frequency dielectric tensor, the Born effective charges,","    the non-linear optical susceptibility and Raman tensors","    using homogeneous small electric fields via the electric enthalpy functional."],spec:{inputs:[{name:"central_difference",required:!0,valid_types:"",info:"The inputs for the central difference scheme."},{name:"property",required:!0,valid_types:"str",info:`Valid inputs are:ir
  * born-charges
  * dielectric
  * nac
@@ -1523,7 +1575,7 @@ hint: See above for details.
  is_trigonal
  number_of_snapshots
  random_seed
- cutoff_frequency`},{name:"metadata",required:!1,valid_types:"",info:""},{name:"phonopy",required:!1,valid_types:"Data",info:"Inputs for the `PhonopyCalculation` that willbe used to calculate the inter-atomic force constants, or for post-processing."},{name:"primitive_matrix",required:!1,valid_types:"List, NoneType",info:"Primitive matrix that defines the primitive cell from the unitcell."},{name:"supercell_matrix",required:!1,valid_types:"List, NoneType",info:"Supercell matrix that defines the supercell from the unitcell."}],outputs:[{name:"phonopy_data",required:!0,valid_types:"PhonopyData",info:"The phonopy data with supercells displacements, forces to use in the post-processing calculation."},{name:"supercells_forces",required:!0,valid_types:"ArrayData, TrajectoryData",info:"The forces acting on the atoms of each supercell."},{name:"output_phonopy",required:!1,valid_types:"",info:""},{name:"supercells",required:!1,valid_types:"StructureData",info:"The supercells with displacements."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:400,message:"The initial supercell scf work chain failed."},{status:401,message:"The initial PwBaseWorkChain sub process returned a non integer total magnetization."},{status:402,message:"At least one sub processe did not finish successfully."},{status:403,message:"The phonopy calculation did not finish correctly."}]},class:"aiida_vibroscopy.workflows.phonons.base:PhononWorkChain"},"vibroscopy.spectra.intensities_average":{description:["Workchain that computes IR and Raman spatial and q-direction average spectra."],spec:{inputs:[{name:"vibrational_data",required:!0,valid_types:"VibrationalData, VibrationalFrozenPhononData",info:"Vibrational data containing force constants or frozen phonons forces, nac parameters and/or susceptibility derivatives."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parameters",required:!1,valid_types:"Dict",info:"Options for averaging on the non-analytical directions."}],outputs:[{name:"ir_averaged",required:!0,valid_types:"ArrayData",info:"Contains high frequency dielectric tensor computed in Cartesian coordinates."},{name:"raman_averaged",required:!1,valid_types:"ArrayData",info:"Contains Born effective charges tensors computed in Cartesian coordinates."},{name:"units",required:!1,valid_types:"Dict",info:"Units of intensities and frequencies."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_vibroscopy.workflows.spectra.intensities_average:IntensitiesAverageWorkChain"},"vibroscopy.spectra.iraman":{description:["Workchain for automatically compute IR and Raman spectra using finite displacements and fields.","","    For other details of the sub-workchains used, see also:","        * :class:`~aiida_vibroscopy.workflows.dielectric.base.DielectricWorkChain` for finite fields","        * :class:`~aiida_vibroscopy.workflows.phonons.base.PhononWorkChain` for finite displacements"],spec:{inputs:[{name:"dielectric",required:!0,valid_types:"Data",info:"Inputs for the `DielectricWorkChain` that will beused to calculate the mixed derivatives with electric field."},{name:"phonon",required:!0,valid_types:"Data",info:"Inputs for the `PhononWorkChain` that will beused to calculate the force constants."},{name:"settings",required:!0,valid_types:"",info:"Options for how to run the workflow."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"symmetry",required:!0,valid_types:"",info:"Namespace for symmetry related inputs."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"intensities_average",required:!1,valid_types:"Data",info:"Inputs for the `IntensitiesAverageWorkChain` that willbe used to run the average calculation over intensities."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_phonon",required:!0,valid_types:"",info:"Outputs of the `PhononWorkChain`."},{name:"vibrational_data",required:!0,valid_types:"VibrationalData, VibrationalFrozenPhononData",info:"The phonopy data with supercells displacements, forces and (optionally)nac parameters to use in the post-processing calculation."},{name:"fake",required:!1,valid_types:"",info:""},{name:"output_dielectric",required:!1,valid_types:"",info:"Outputs of the `DielectricWorkChain`."},{name:"output_intensities_average",required:!1,valid_types:"",info:"Intensities average over space and q-points."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:400,message:"The averaging procedure for intensities had an unexpected error."},{status:401,message:"The averaging procedure for intensities had an unexpected error."}]},class:"aiida_vibroscopy.workflows.spectra.iraman:IRamanSpectraWorkChain"}}},commits_count:19,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"red",text:"Data",count:2},{colorclass:"green",text:"Workflows",count:6}],pip_install_cmd:"pip install aiida-vibroscopy",is_installable:"True"},"aiida-wannier90":{code_home:"https://github.com/aiidateam/aiida-wannier90",documentation_url:"https://aiida-wannier90.readthedocs.io/",entry_point_prefix:"wannier90",pip_url:"aiida-wannier90",plugin_info:"https://raw.github.com/aiidateam/aiida-wannier90/master/setup.json",name:"aiida-wannier90",package_name:"aiida_wannier90",hosted_on:"github.com",metadata:{release_date:"2024-05-10",description:"AiiDA Plugin for the Wannier90 code",author:"Junfeng Qiao, Dominik Gresch, Antimo Marrazzo, Daniel Marchand, Giovanni Pizzi, Norma Rivano, The AiiDA team",classifiers:["Development Status :: 5 - Production/Stable","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"2.2.0"},aiida_version:">=2.0,<3",entry_points:{"aiida.calculations":{"wannier90.postw90":{description:["Plugin for Wannier90.","","    Wannier90 is a code for computing maximally-localized Wannier functions.","    See http://www.wannier.org/ for more details."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters for the Wannier90 code"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:"Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer."},{name:"structure",required:!0,valid_types:"StructureData",info:"input crystal structure"},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"kpoint_path",required:!1,valid_types:"Dict, NoneType",info:"Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"k-point mesh used in the NSCF calculation."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"projections",required:!1,valid_types:"OrbitalData, Dict, List, NoneType",info:"Starting projections for the Wannierisation procedure."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings to manage the Wannier90 calculation."}],outputs:[{name:"boltzwann",required:!0,valid_types:"",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:"The ``output_parameters`` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"interpolated_bands",required:!1,valid_types:"BandsData",info:"The interpolated band structure by Wannier90 (if any)."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required stdout output file."},{status:300,message:"A Wannier90 error file (.werr) has been found."},{status:400,message:'The string "Exiting..." has been found in the Wannier90 output (some partial output might have been parsed).'},{status:401,message:"An error related to bvectors has been found in the Wannier90 output."},{status:402,message:"Energy window contains fewer states than number of target WFs."},{status:403,message:"Error plotting Wanier functions in cube format."},{status:404,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:405,message:"Some output files were missing probably because the calculation got interrupted."},{status:406,message:"The retrieved temporary folder could not be accessed."}]},class:"aiida_wannier90.calculations:Postw90Calculation"},"wannier90.wannier90":{description:["Plugin for Wannier90.","","    Wannier90 is a code for computing maximally-localized Wannier functions.","    See http://www.wannier.org/ for more details."],spec:{inputs:[{name:"kpoints",required:!0,valid_types:"KpointsData",info:"k-point mesh used in the NSCF calculation."},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters for the Wannier90 code"},{name:"structure",required:!0,valid_types:"StructureData",info:"input crystal structure"},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"kpoint_path",required:!1,valid_types:"Dict, NoneType",info:"Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint."},{name:"local_input_folder",required:!1,valid_types:"FolderData, NoneType",info:"Get input files (``.amn``, ``.mmn``, ...) from a class ``FolderData`` stored in the AiiDA repository."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"projections",required:!1,valid_types:"OrbitalData, Dict, List, NoneType",info:"Starting projections for the Wannierisation procedure."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"remote_input_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings to manage the Wannier90 calculation."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The ``output_parameters`` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"interpolated_bands",required:!1,valid_types:"BandsData",info:"The interpolated band structure by Wannier90 (if any)."},{name:"nnkp_file",required:!1,valid_types:"SinglefileData",info:"The ``.nnkp`` file, produced only in -pp (postproc) mode."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required stdout output file."},{status:300,message:"A Wannier90 error file (.werr) has been found."},{status:400,message:'The string "Exiting..." has been found in the Wannier90 output (some partial output might have been parsed).'},{status:401,message:"An error related to bvectors has been found in the Wannier90 output."},{status:402,message:"Energy window contains fewer states than number of target WFs."},{status:403,message:"Error plotting Wanier functions in cube format."},{status:404,message:"The stdout output file was incomplete probably because the calculation got interrupted."}]},class:"aiida_wannier90.calculations:Wannier90Calculation"}},"aiida.parsers":{"wannier90.postw90":"aiida_wannier90.parsers:Postw90Parser","wannier90.wannier90":"aiida_wannier90.parsers:Wannier90Parser"},"aiida.workflows":{"wannier90.minimal":{description:["Workchain to run a full stack of Quantum ESPRESSO + Wannier90 for GaAs.","","    Note that this is mostly to be used as an example, as there is no","    error checking and runs directly Quantum ESPRESSO calculations rather","    than the base workflows."],spec:{inputs:[{name:"kpoint_path",required:!0,valid_types:"Dict",info:"The kpoints path for the NSCF run and Wannierisation."},{name:"kpoints_nscf",required:!0,valid_types:"KpointsData",info:"The kpoints for the NSCF run and Wannierisation."},{name:"kpoints_scf",required:!0,valid_types:"KpointsData",info:"The kpoints for the SCF run."},{name:"projections",required:!0,valid_types:"OrbitalData",info:"The projections for the Wannierisation."},{name:"pseudo_family",required:!0,valid_types:"Str",info:"The name of a pseudopotential family to use."},{name:"pw2wannier90_code",required:!0,valid_types:"Code",info:"The `pw2wannier90.x` code to use for the `Pw2Wannier90Calculation`s."},{name:"pw_code",required:!0,valid_types:"Code",info:"The `pw.x` code to use for the `PwCalculation`s."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier_code",required:!0,valid_types:"Code",info:"The `wannier90.x` code to use for the `Wannier90Calculation`s."},{name:"max_wallclock_seconds",required:!1,valid_types:"Int, NoneType",info:"Maximum wallclock time in seconds"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"num_machines",required:!1,valid_types:"Int, NoneType",info:"The number of machines (nodes) to use"}],outputs:[{name:"matrices_folder",required:!0,valid_types:"FolderData",info:""},{name:"nnkp_file",required:!0,valid_types:"SinglefileData",info:""},{name:"nscf_output",required:!0,valid_types:"Dict",info:""},{name:"p2wannier_output",required:!0,valid_types:"Dict",info:""},{name:"pw2wan_remote_folder",required:!0,valid_types:"RemoteData",info:""},{name:"scf_output",required:!0,valid_types:"Dict",info:""},{name:"wannier_bands",required:!0,valid_types:"BandsData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_wannier90.workflows.minimal:MinimalW90WorkChain"}}},commits_count:5,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-wannier90",is_installable:"True"},"aiida-wannier90-workflows":{code_home:"https://github.com/aiidateam/aiida-wannier90-workflows",development_status:"stable",entry_point_prefix:"wannier90_workflows",pip_url:"aiida-wannier90-workflows",plugin_info:"https://raw.github.com/aiidateam/aiida-wannier90-workflows/master/setup.json",name:"aiida-wannier90-workflows",package_name:"aiida_wannier90_workflows",hosted_on:"github.com",metadata:{release_date:"2024-10-01",description:"Advanced AiiDA workflows for Wannier90",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 5 - Production/Stable","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: Free To Use But Restricted","Natural Language :: English","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"2.3.0"},aiida_version:">=2.5,<3.0",entry_points:{"aiida.calculations":{"wannier90_workflows.split":{description:["AiiDA calculation plugin wrapping the split AMN/MMN/EIG script."],spec:{inputs:[{name:"num_val",required:!0,valid_types:"Int",info:"Number of valence WFs."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote folder containing win/amn/mmn/eig/unk files."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"rotate_unk",required:!1,valid_types:"Bool",info:"Number of valence WFs."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"Output parameters."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"remote_folder_cond",required:!0,valid_types:"RemoteData",info:"Remote folder for conduction."},{name:"remote_folder_val",required:!0,valid_types:"RemoteData",info:"Remote folder for valence."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."},{status:301,message:"The retrieved temporary folder could not be accessed."}]},class:"aiida_wannier90_workflows.calculations.split:Wannier90SplitCalculation"}},"aiida.parsers":{"wannier90_workflows.split":"aiida_wannier90_workflows.parsers.split:Wannier90SplitParser"},"aiida.workflows":{"wannier90_workflows.bands":{description:["WorkChain to automatically compute a Wannier band structure for a given structure."],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the wannier90 bands interpolation. If specified, wannier90 will use this list of kpoints and will not use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`. This ensures the wannier interpolated bands has the exact same number of kpoints as PW bands, to calculate bands distance."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for seekpath to generate a list of kpoints along the path. Specify either this or `bands_kpoints` or `kpoint_path`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"kpoint_path",required:!1,valid_types:"KpointsData, NoneType",info:"High symmetry kpoints to use for the wannier90 bands interpolation. If specified, the high symmetry kpoint labels will be used and wannier90 will use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"open_grid",required:!1,valid_types:"Data",info:"Inputs for the `OpenGridBaseWorkChain`, if not specified the open_grid step is skipped."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."}],outputs:[{name:"band_structure",required:!0,valid_types:"BandsData",info:"The Wannier interpolated band structure."},{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"",info:""},{name:"open_grid",required:!1,valid_types:"",info:""},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the calculations are computed."},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"},{status:490,message:"the OpenGridBaseWorkChain sub process failed"}]},class:"aiida_wannier90_workflows.workflows.bands:Wannier90BandsWorkChain"},"wannier90_workflows.base.open_grid":{description:["Workchain to run a open_grid calculation with automated error handling and restarts."],spec:{inputs:[{name:"open_grid",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"kpoints",required:!0,valid_types:"KpointsData",info:"The explicit list of kpoints of the unfolded kmesh"},{name:"kpoints_mesh",required:!0,valid_types:"KpointsData",info:"The dimensions of the unfolded kmesh"},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:311,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_wannier90_workflows.workflows.base.open_grid:OpenGridBaseWorkChain"},"wannier90_workflows.base.projwfc":{description:["Workchain to run a projwfc.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"projwfc",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"Dos",required:!0,valid_types:"XyData",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:""},{name:"bands_down",required:!1,valid_types:"BandsData",info:""},{name:"bands_up",required:!1,valid_types:"BandsData",info:""},{name:"projections",required:!1,valid_types:"ProjectionData",info:""},{name:"projections_down",required:!1,valid_types:"ProjectionData",info:""},{name:"projections_up",required:!1,valid_types:"ProjectionData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:311,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_wannier90_workflows.workflows.base.projwfc:ProjwfcBaseWorkChain"},"wannier90_workflows.base.pw2wannier90":{description:["Workchain to run a pw2wannier90 calculation with automated error handling and restarts."],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:""},{name:"bands",required:!1,valid_types:"BandsData, NoneType",info:"Bands to calculate SCDM `mu`, `sigma`."},{name:"bands_projections",required:!1,valid_types:"ProjectionData, NoneType",info:"Bands projectability to calculate SCDM `mu`, `sigma`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"scdm_sigma_factor",required:!1,valid_types:"Float",info:"The `sigma` factor of occupation function for SCDM projection."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:311,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:400,message:"Error when fitting `scdm_mu` and `scdm_sigma`."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_wannier90_workflows.workflows.base.pw2wannier90:Pw2wannier90BaseWorkChain"},"wannier90_workflows.base.wannier90":{description:["Workchain to run a `Wannier90Calculation` with automated error handling and restarts."],spec:{inputs:[{name:"wannier90",required:!0,valid_types:"Data",info:""},{name:"auto_energy_windows",required:!1,valid_types:"Bool",info:"If True use the energy corresponding to projectability = auto_energy_windows_threshold as `dis_froz_max` for wannier90."},{name:"auto_energy_windows_threshold",required:!1,valid_types:"Float",info:"Threshold for auto_energy_windows."},{name:"bands",required:!1,valid_types:"BandsData, NoneType",info:"For shift_energy_windows, if provided the energy windows will be shifted by Fermi energy for metals or minimum of lowest-unoccupied bands for insulators. The bands should be along a kpath to better estimate the band gap. For auto_energy_windows, the bands is used to find out the energy corresponds to projectability = auto_energy_windows_threshold, the energy is used as `dis_froz_max`. In this case the bands should be on a nscf kmesh."},{name:"bands_projections",required:!1,valid_types:"ProjectionData, NoneType",info:"Projectability of bands to auto set `dis_froz_max`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"guiding_centres_projections",required:!1,valid_types:"OrbitalData, Dict, List, NoneType",info:"Projections block for `guiding_centres = True`."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings."},{name:"shift_energy_windows",required:!1,valid_types:"Bool",info:"If True the `dis_froz_min`, `dis_froz_max`, `dis_win_min`, `dis_win_max` will be shifted by Fermi enerngy. False is the default behaviour of wannier90."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The ``output_parameters`` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"interpolated_bands",required:!1,valid_types:"BandsData",info:"The interpolated band structure by Wannier90 (if any)."},{name:"nnkp_file",required:!1,valid_types:"SinglefileData",info:"The ``.nnkp`` file, produced only in -pp (postproc) mode."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:401,message:"Unrecoverable bvectors error."},{status:402,message:"The process failed for an unknown reason, twice in a row."},{status:402,message:"Unrecoverable disentanglement error."},{status:403,message:"Unrecoverable cube format error."},{status:404,message:"The stdout output file was incomplete probably because the calculation got interrupted."}]},class:"aiida_wannier90_workflows.workflows.base.wannier90:Wannier90BaseWorkChain"},"wannier90_workflows.open_grid":{description:["WorkChain using open_grid.x to bypass the nscf step.","","    The open_grid.x unfolds the symmetrized kmesh to a full kmesh, thus","    the full-kmesh nscf step can be avoided.","","    2 schemes:","      1. scf w/ symmetry, more nbnd -> open_grid -> pw2wannier90 -> wannier90","      2. scf w/ symmetry, default nbnd -> nscf w/ symm, more nbnd -> open_grid","         -> pw2wannier90 -> wannier90"],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"open_grid",required:!1,valid_types:"Data",info:"Inputs for the `OpenGridBaseWorkChain`, if not specified the open_grid step is skipped."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."}],outputs:[{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"",info:""},{name:"open_grid",required:!1,valid_types:"",info:""},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"},{status:490,message:"the OpenGridBaseWorkChain sub process failed"}]},class:"aiida_wannier90_workflows.workflows.open_grid:Wannier90OpenGridWorkChain"},"wannier90_workflows.optimize":{description:["Workchain to optimize dis_proj_min/max for projectability disentanglement."],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the wannier90 bands interpolation. If specified, wannier90 will use this list of kpoints and will not use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`. This ensures the wannier interpolated bands has the exact same number of kpoints as PW bands, to calculate bands distance."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for seekpath to generate a list of kpoints along the path. Specify either this or `bands_kpoints` or `kpoint_path`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"kpoint_path",required:!1,valid_types:"KpointsData, NoneType",info:"High symmetry kpoints to use for the wannier90 bands interpolation. If specified, the high symmetry kpoint labels will be used and wannier90 will use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"open_grid",required:!1,valid_types:"Data",info:"Inputs for the `OpenGridBaseWorkChain`, if not specified the open_grid step is skipped."},{name:"optimize_bands_distance_threshold",required:!1,valid_types:"Float, NoneType",info:"If provided, during the iteration of dis_proj_min/max, if the bands distance is smaller than this threshold, the optimization will stop. Unit is eV."},{name:"optimize_disproj",required:!1,valid_types:"Bool",info:"If True iterate dis_proj_min/max to find the best MLWFs for projectability disentanglement."},{name:"optimize_disprojmax_range",required:!1,valid_types:"List",info:"The range to iterate dis_proj_min. `None` means disabling projectability disentanglement."},{name:"optimize_disprojmin_range",required:!1,valid_types:"List",info:"The range to iterate dis_proj_max. `None` means disabling projectability disentanglement."},{name:"optimize_reference_bands",required:!1,valid_types:"BandsData, NoneType",info:"If provided, during the iteration of dis_proj_min/max, the BandsData will be the reference for calculating bands distance, the final optimal MLWFs will be selected based on both spreads and bands distance. If not provided, spreads will be the criterion for selecting optimal MLWFs. The bands distance is calculated for bands below Fermi energy + 2eV."},{name:"optimize_spreads_imbalence_threshold",required:!1,valid_types:"Float, NoneType",info:"If provided, during the iteration of dis_proj_min/max, if the spreads imbalence is smaller than this threshold, the optimization will stop."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."},{name:"separate_plotting",required:!1,valid_types:"Bool",info:"If True separate the maximal localisation and the plotting of bands/Wannier function in two steps. This allows reusing the chk file to restart plotting if it were crashed due to memory issue."}],outputs:[{name:"band_structure",required:!0,valid_types:"BandsData",info:"The Wannier interpolated band structure."},{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"bands_distance",required:!1,valid_types:"Float",info:"Bands distances between reference bands and Wannier interpolated bands for Ef to Ef+5eV."},{name:"nscf",required:!1,valid_types:"",info:""},{name:"open_grid",required:!1,valid_types:"",info:""},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the calculations are computed."},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."},{name:"wannier90_optimal",required:!1,valid_types:"",info:""},{name:"wannier90_plot",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"},{status:490,message:"the OpenGridBaseWorkChain sub process failed"},{status:500,message:"the Wannier90Calculation plotting sub process failed"},{status:501,message:"All the trials on dis_proj_min/max have failed, cannot compare spreads"}]},class:"aiida_wannier90_workflows.workflows.optimize:Wannier90OptimizeWorkChain"},"wannier90_workflows.projwfcbands":{description:["WorkChain to compute QE projected band structure for a given structure."],spec:{inputs:[{name:"bands",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the BANDS calculation."},{name:"projwfc",required:!0,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain` for the projwfc.x calculation."},{name:"scf",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."},{name:"structure",required:!0,valid_types:"StructureData",info:"The inputs structure."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the BANDS calculation. Specify either this or `bands_kpoints_distance`."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for the BANDS calculation. Specify either this or `bands_kpoints`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nbands_factor",required:!1,valid_types:"Float, NoneType",info:"The number of bands for the BANDS calculation is that used for the SCF multiplied by this factor."},{name:"relax",required:!1,valid_types:"Data",info:"Inputs for the `PwRelaxWorkChain`, if not specified at all, the relaxation step is skipped."}],outputs:[{name:"band_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the BANDS `PwBaseWorkChain`."},{name:"band_structure",required:!0,valid_types:"BandsData",info:"The computed band structure."},{name:"projwfc",required:!0,valid_types:"",info:""},{name:"scf_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the SCF `PwBaseWorkChain`."},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the bands are computed."},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Cannot specify both `nbands_factor` and `bands.pw.parameters.SYSTEM.nbnd`."},{status:202,message:"Cannot specify both `bands_kpoints` and `bands_kpoints_distance`."},{status:401,message:"The PwRelaxWorkChain sub process failed"},{status:402,message:"The scf PwBasexWorkChain sub process failed"},{status:403,message:"The bands PwBasexWorkChain sub process failed"},{status:404,message:"The ProjwfcBaseWorkChain sub process failed"}]},class:"aiida_wannier90_workflows.workflows.projwfcbands:ProjwfcBandsWorkChain"},"wannier90_workflows.split":{description:["Workchain to split valence+conduction into two calculations for val and cond, respectively."],spec:{inputs:[{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"cond",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain` for the cond Wannierization."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"split",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90SplitCalculation`."},{name:"val",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain` for the val Wannierization."},{name:"valcond",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90OptimizeWorkChain` for the val+cond Wannierization."}],outputs:[{name:"bands_distance",required:!0,valid_types:"",info:""},{name:"cond",required:!1,valid_types:"",info:""},{name:"split",required:!1,valid_types:"",info:""},{name:"val",required:!1,valid_types:"",info:""},{name:"valcond",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:500,message:"All the trials on dis_proj_min/max have failed, cannot compare bands distance"},{status:501,message:"the split calculation has failed"},{status:502,message:"the valence Wannier90Calculation has failed"},{status:503,message:"the conduction Wannier90Calculation has failed"},{status:520,message:"All the orbitals are occupied, cannot split into valence and conduction"}]},class:"aiida_wannier90_workflows.workflows.split:Wannier90SplitWorkChain"},"wannier90_workflows.wannier90":{description:["Workchain to obtain maximally localised Wannier functions (MLWF).","","    Run the following steps:","        scf -> nscf -> projwfc -> wannier90 postproc -> pw2wannier90 -> wannier90"],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."}],outputs:[{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"",info:""},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"}]},class:"aiida_wannier90_workflows.workflows.wannier90:Wannier90WorkChain"}},console_scripts:{"aiida-wannier90-workflows":"aiida_wannier90_workflows.cli:cmd_root"}},commits_count:37,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:10},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install aiida-wannier90-workflows",is_installable:"True"},"aiida-wien2k":{code_home:"https://github.com/rubel75/aiida-wien2k",entry_point_prefix:"wien2k",name:"aiida-wien2k",package_name:"aiida_wien2k",hosted_on:"github.com",metadata:{},aiida_version:null,entry_points:{},commits_count:14,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Cannot fetch all data from PyPI and missing plugin_info key!","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[],pip_install_cmd:"See source code repository."},"aiida-yambo":{code_home:"https://github.com/yambo-code/yambo-aiida/",development_status:"stable",entry_point_prefix:"yambo",pip_url:"aiida-yambo",plugin_info:"https://raw.github.com/yambo-code/yambo-aiida/master/setup.json",name:"aiida-yambo",package_name:"aiida_yambo",hosted_on:"github.com",metadata:{release_date:"2020-11-05",description:"YAMBO plugin and workflows for AiiDA",author:"Miki Bonacci, Michael Atambo, Antimo Marrazzo, Prandini Gianluca",author_email:"miki.bonacci@unimore.it",license:"MIT",home_page:"https://github.com/yambo-code/yambo-aiida",classifiers:["Environment :: Plugins","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Topic :: Scientific/Engineering :: Physics"],version:"1.3.0"},aiida_version:">=1.0.0a2",entry_points:{"aiida.calculations":{"yambo.yambo":{description:["AiiDA plugin for the Yambo code.","    For more information, refer to http://www.yambo-code.org/","    https://github.com/yambo-code/yambo-aiida and http://aiida-yambo.readthedocs.io/en/latest/"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Use a main code for yambo calculation"},{name:"parameters",required:!0,valid_types:"Dict",info:"Use a node that specifies the input parameters"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:'Use a remote folder as parent folder (for "restarts and similar"'},{name:"settings",required:!0,valid_types:"Dict",info:"Use an additional node for special settings"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"precode_parameters",required:!1,valid_types:"Dict, NoneType",info:"Use a node that specifies the input parameters for the yambo precode"},{name:"preprocessing_code",required:!1,valid_types:"Code, NoneType",info:"Use a preprocessing code for starting yambo"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"returns the output parameters"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"array_alpha",required:!1,valid_types:"ArrayData",info:"returns the alpha array"},{name:"array_alpha_array",required:!1,valid_types:"ArrayData",info:"returns the alpha array"},{name:"array_alpha_bands",required:!1,valid_types:"ArrayData",info:"returns the alpha array bands"},{name:"array_eels",required:!1,valid_types:"ArrayData",info:"returns the eels array"},{name:"array_eps",required:!1,valid_types:"ArrayData",info:"returns the eps array"},{name:"array_ndb",required:!1,valid_types:"ArrayData",info:"returns the array for ndb"},{name:"array_ndb_HFlocXC",required:!1,valid_types:"ArrayData",info:"returns the array ndb for HFlocXC"},{name:"array_ndb_QP",required:!1,valid_types:"ArrayData",info:"returns the array for ndbQP"},{name:"array_qp",required:!1,valid_types:"ArrayData",info:"returns the quasiparticle array band structure"},{name:"bands_quasiparticle",required:!1,valid_types:"BandsData",info:"returns the quasiparticle band structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"The retrieved folder data node could not be accessed."},{status:301,message:"time exceeded the max walltime"},{status:302,message:"failed calculation for some reason: could be a low number of conduction bands"},{status:303,message:"Unexpected behavior of YamboFolder"},{status:304,message:"parallelization error"},{status:305,message:"memory issues"}]},class:"aiida_yambo.calculations.yambo:YamboCalculation"}},"aiida.data":{},"aiida.parsers":{"yambo.yambo":"aiida_yambo.parsers.parsers:YamboParser"}},commits_count:47,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1}],pip_install_cmd:"pip install aiida-yambo",is_installable:"True"},"aiida-yambo-wannier90":{code_home:"https://github.com/aiidaplugins/aiida-yambo-wannier90",entry_point_prefix:"yambo_wannier90",pip_url:"aiida-yambo-wannier90",plugin_info:"https://raw.githubusercontent.com/aiidaplugins/aiida-yambo-wannier90/main/pyproject.toml",documentation_url:"https://aiida-yambo-wannier90.readthedocs.io/en/latest/",version_file:"https://raw.githubusercontent.com/aiidaplugins/aiida-yambo-wannier90/main/aiida_yambo_wannier90/__init__.py",name:"aiida-yambo-wannier90",package_name:"aiida_yambo_wannier90",hosted_on:"github.com",metadata:{release_date:"2022-07-06",description:"Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo",author:"The AiiDA Team",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"0.1.0b0"},aiida_version:">=1.6.4,<3",entry_points:{"aiida.calculations":{"yambo_wannier90.gw2wannier90":"aiida_yambo_wannier90.calculations.gw2wannier90:Gw2wannier90Calculation"},"aiida.parsers":{"yambo_wannier90.gw2wannier90":"aiida_yambo_wannier90.parsers.gw2wannier90:Gw2wannier90Parser"},"aiida.workflows":{yambo_wannier90:"aiida_yambo_wannier90.workflows:YamboWannier90WorkChain"},console_scripts:{"aiida-yambo-wannier90":"aiida_yambo_wannier90.cli:cmd_root"}},commits_count:21,development_status:"beta",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-yambo-wannier90<pre>Collecting aiida-yambo-wannier90
+ cutoff_frequency`},{name:"metadata",required:!1,valid_types:"",info:""},{name:"phonopy",required:!1,valid_types:"Data",info:"Inputs for the `PhonopyCalculation` that willbe used to calculate the inter-atomic force constants, or for post-processing."},{name:"primitive_matrix",required:!1,valid_types:"List, NoneType",info:"Primitive matrix that defines the primitive cell from the unitcell."},{name:"supercell_matrix",required:!1,valid_types:"List, NoneType",info:"Supercell matrix that defines the supercell from the unitcell."}],outputs:[{name:"phonopy_data",required:!0,valid_types:"PhonopyData",info:"The phonopy data with supercells displacements, forces to use in the post-processing calculation."},{name:"supercells_forces",required:!0,valid_types:"ArrayData, TrajectoryData",info:"The forces acting on the atoms of each supercell."},{name:"output_phonopy",required:!1,valid_types:"",info:""},{name:"supercells",required:!1,valid_types:"StructureData",info:"The supercells with displacements."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:400,message:"The initial supercell scf work chain failed."},{status:401,message:"The initial PwBaseWorkChain sub process returned a non integer total magnetization."},{status:402,message:"At least one sub processe did not finish successfully."},{status:403,message:"The phonopy calculation did not finish correctly."}]},class:"aiida_vibroscopy.workflows.phonons.base:PhononWorkChain"},"vibroscopy.spectra.intensities_average":{description:["Workchain that computes IR and Raman spatial and q-direction average spectra."],spec:{inputs:[{name:"vibrational_data",required:!0,valid_types:"VibrationalData, VibrationalFrozenPhononData",info:"Vibrational data containing force constants or frozen phonons forces, nac parameters and/or susceptibility derivatives."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"parameters",required:!1,valid_types:"Dict",info:"Options for averaging on the non-analytical directions."}],outputs:[{name:"ir_averaged",required:!0,valid_types:"ArrayData",info:"Contains high frequency dielectric tensor computed in Cartesian coordinates."},{name:"raman_averaged",required:!1,valid_types:"ArrayData",info:"Contains Born effective charges tensors computed in Cartesian coordinates."},{name:"units",required:!1,valid_types:"Dict",info:"Units of intensities and frequencies."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_vibroscopy.workflows.spectra.intensities_average:IntensitiesAverageWorkChain"},"vibroscopy.spectra.iraman":{description:["Workchain for automatically compute IR and Raman spectra using finite displacements and fields.","","    For other details of the sub-workchains used, see also:","        * :class:`~aiida_vibroscopy.workflows.dielectric.base.DielectricWorkChain` for finite fields","        * :class:`~aiida_vibroscopy.workflows.phonons.base.PhononWorkChain` for finite displacements"],spec:{inputs:[{name:"dielectric",required:!0,valid_types:"Data",info:"Inputs for the `DielectricWorkChain` that will beused to calculate the mixed derivatives with electric field."},{name:"phonon",required:!0,valid_types:"Data",info:"Inputs for the `PhononWorkChain` that will beused to calculate the force constants."},{name:"settings",required:!0,valid_types:"",info:"Options for how to run the workflow."},{name:"structure",required:!0,valid_types:"StructureData",info:""},{name:"symmetry",required:!0,valid_types:"",info:"Namespace for symmetry related inputs."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"intensities_average",required:!1,valid_types:"Data",info:"Inputs for the `IntensitiesAverageWorkChain` that willbe used to run the average calculation over intensities."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"output_phonon",required:!0,valid_types:"",info:"Outputs of the `PhononWorkChain`."},{name:"vibrational_data",required:!0,valid_types:"VibrationalData, VibrationalFrozenPhononData",info:"The phonopy data with supercells displacements, forces and (optionally)nac parameters to use in the post-processing calculation."},{name:"fake",required:!1,valid_types:"",info:""},{name:"output_dielectric",required:!1,valid_types:"",info:"Outputs of the `DielectricWorkChain`."},{name:"output_intensities_average",required:!1,valid_types:"",info:"Intensities average over space and q-points."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:400,message:"The averaging procedure for intensities had an unexpected error."},{status:401,message:"The averaging procedure for intensities had an unexpected error."}]},class:"aiida_vibroscopy.workflows.spectra.iraman:IRamanSpectraWorkChain"}}},commits_count:19,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"red",text:"Data",count:2},{colorclass:"green",text:"Workflows",count:6}],pip_install_cmd:"pip install aiida-vibroscopy",is_installable:"True"},"aiida-wannier90":{code_home:"https://github.com/aiidateam/aiida-wannier90",documentation_url:"https://aiida-wannier90.readthedocs.io/",entry_point_prefix:"wannier90",pip_url:"aiida-wannier90",plugin_info:"https://raw.github.com/aiidateam/aiida-wannier90/master/setup.json",name:"aiida-wannier90",package_name:"aiida_wannier90",hosted_on:"github.com",metadata:{release_date:"2024-05-10",description:"AiiDA Plugin for the Wannier90 code",author:"Junfeng Qiao, Dominik Gresch, Antimo Marrazzo, Daniel Marchand, Giovanni Pizzi, Norma Rivano, The AiiDA team",classifiers:["Development Status :: 5 - Production/Stable","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"2.2.0"},aiida_version:">=2.0,<3",entry_points:{"aiida.calculations":{"wannier90.postw90":{description:["Plugin for Wannier90.","","    Wannier90 is a code for computing maximally-localized Wannier functions.","    See http://www.wannier.org/ for more details."],spec:{inputs:[{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters for the Wannier90 code"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:"Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer."},{name:"structure",required:!0,valid_types:"StructureData",info:"input crystal structure"},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"kpoint_path",required:!1,valid_types:"Dict, NoneType",info:"Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint."},{name:"kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"k-point mesh used in the NSCF calculation."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"projections",required:!1,valid_types:"OrbitalData, Dict, List, NoneType",info:"Starting projections for the Wannierisation procedure."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings to manage the Wannier90 calculation."}],outputs:[{name:"boltzwann",required:!0,valid_types:"",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:"The ``output_parameters`` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"interpolated_bands",required:!1,valid_types:"BandsData",info:"The interpolated band structure by Wannier90 (if any)."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required stdout output file."},{status:300,message:"A Wannier90 error file (.werr) has been found."},{status:400,message:'The string "Exiting..." has been found in the Wannier90 output (some partial output might have been parsed).'},{status:401,message:"An error related to bvectors has been found in the Wannier90 output."},{status:402,message:"Energy window contains fewer states than number of target WFs."},{status:403,message:"Error plotting Wanier functions in cube format."},{status:404,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:405,message:"Some output files were missing probably because the calculation got interrupted."},{status:406,message:"The retrieved temporary folder could not be accessed."}]},class:"aiida_wannier90.calculations:Postw90Calculation"},"wannier90.wannier90":{description:["Plugin for Wannier90.","","    Wannier90 is a code for computing maximally-localized Wannier functions.","    See http://www.wannier.org/ for more details."],spec:{inputs:[{name:"kpoints",required:!0,valid_types:"KpointsData",info:"k-point mesh used in the NSCF calculation."},{name:"parameters",required:!0,valid_types:"Dict",info:"Input parameters for the Wannier90 code"},{name:"structure",required:!0,valid_types:"StructureData",info:"input crystal structure"},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"kpoint_path",required:!1,valid_types:"Dict, NoneType",info:"Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint."},{name:"local_input_folder",required:!1,valid_types:"FolderData, NoneType",info:"Get input files (``.amn``, ``.mmn``, ...) from a class ``FolderData`` stored in the AiiDA repository."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"projections",required:!1,valid_types:"OrbitalData, Dict, List, NoneType",info:"Starting projections for the Wannierisation procedure."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"remote_input_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer."},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings to manage the Wannier90 calculation."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The ``output_parameters`` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"interpolated_bands",required:!1,valid_types:"BandsData",info:"The interpolated band structure by Wannier90 (if any)."},{name:"nnkp_file",required:!1,valid_types:"SinglefileData",info:"The ``.nnkp`` file, produced only in -pp (postproc) mode."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:200,message:"The retrieved folder data node could not be accessed."},{status:210,message:"The retrieved folder did not contain the required stdout output file."},{status:300,message:"A Wannier90 error file (.werr) has been found."},{status:400,message:'The string "Exiting..." has been found in the Wannier90 output (some partial output might have been parsed).'},{status:401,message:"An error related to bvectors has been found in the Wannier90 output."},{status:402,message:"Energy window contains fewer states than number of target WFs."},{status:403,message:"Error plotting Wanier functions in cube format."},{status:404,message:"The stdout output file was incomplete probably because the calculation got interrupted."}]},class:"aiida_wannier90.calculations:Wannier90Calculation"}},"aiida.parsers":{"wannier90.postw90":"aiida_wannier90.parsers:Postw90Parser","wannier90.wannier90":"aiida_wannier90.parsers:Wannier90Parser"},"aiida.workflows":{"wannier90.minimal":{description:["Workchain to run a full stack of Quantum ESPRESSO + Wannier90 for GaAs.","","    Note that this is mostly to be used as an example, as there is no","    error checking and runs directly Quantum ESPRESSO calculations rather","    than the base workflows."],spec:{inputs:[{name:"kpoint_path",required:!0,valid_types:"Dict",info:"The kpoints path for the NSCF run and Wannierisation."},{name:"kpoints_nscf",required:!0,valid_types:"KpointsData",info:"The kpoints for the NSCF run and Wannierisation."},{name:"kpoints_scf",required:!0,valid_types:"KpointsData",info:"The kpoints for the SCF run."},{name:"projections",required:!0,valid_types:"OrbitalData",info:"The projections for the Wannierisation."},{name:"pseudo_family",required:!0,valid_types:"Str",info:"The name of a pseudopotential family to use."},{name:"pw2wannier90_code",required:!0,valid_types:"Code",info:"The `pw2wannier90.x` code to use for the `Pw2Wannier90Calculation`s."},{name:"pw_code",required:!0,valid_types:"Code",info:"The `pw.x` code to use for the `PwCalculation`s."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier_code",required:!0,valid_types:"Code",info:"The `wannier90.x` code to use for the `Wannier90Calculation`s."},{name:"max_wallclock_seconds",required:!1,valid_types:"Int, NoneType",info:"Maximum wallclock time in seconds"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"num_machines",required:!1,valid_types:"Int, NoneType",info:"The number of machines (nodes) to use"}],outputs:[{name:"matrices_folder",required:!0,valid_types:"FolderData",info:""},{name:"nnkp_file",required:!0,valid_types:"SinglefileData",info:""},{name:"nscf_output",required:!0,valid_types:"Dict",info:""},{name:"p2wannier_output",required:!0,valid_types:"Dict",info:""},{name:"pw2wan_remote_folder",required:!0,valid_types:"RemoteData",info:""},{name:"scf_output",required:!0,valid_types:"Dict",info:""},{name:"wannier_bands",required:!0,valid_types:"BandsData",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."}]},class:"aiida_wannier90.workflows.minimal:MinimalW90WorkChain"}}},commits_count:5,development_status:"stable",errors:[],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:2},{colorclass:"brown",text:"Parsers",count:2},{colorclass:"green",text:"Workflows",count:1}],pip_install_cmd:"pip install aiida-wannier90",is_installable:"True"},"aiida-wannier90-workflows":{code_home:"https://github.com/aiidateam/aiida-wannier90-workflows",development_status:"stable",entry_point_prefix:"wannier90_workflows",pip_url:"aiida-wannier90-workflows",plugin_info:"https://raw.github.com/aiidateam/aiida-wannier90-workflows/master/setup.json",name:"aiida-wannier90-workflows",package_name:"aiida_wannier90_workflows",hosted_on:"github.com",metadata:{release_date:"2024-10-01",description:"Advanced AiiDA workflows for Wannier90",author_email:"The AiiDA team <developers@aiida.net>",classifiers:["Development Status :: 5 - Production/Stable","Environment :: Plugins","Framework :: AiiDA","Intended Audience :: Science/Research","License :: Free To Use But Restricted","Natural Language :: English","Operating System :: MacOS :: MacOS X","Operating System :: POSIX :: Linux","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.12","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Physics"],version:"2.3.0"},aiida_version:">=2.5,<3.0",entry_points:{"aiida.calculations":{"wannier90_workflows.split":{description:["AiiDA calculation plugin wrapping the split AMN/MMN/EIG script."],spec:{inputs:[{name:"num_val",required:!0,valid_types:"Int",info:"Number of valence WFs."},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"parent_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote folder containing win/amn/mmn/eig/unk files."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."},{name:"rotate_unk",required:!1,valid_types:"Bool",info:"Number of valence WFs."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"Output parameters."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"remote_folder_cond",required:!0,valid_types:"RemoteData",info:"Remote folder for conduction."},{name:"remote_folder_val",required:!0,valid_types:"RemoteData",info:"Remote folder for valence."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"Calculation did not produce all expected output files."},{status:301,message:"The retrieved temporary folder could not be accessed."}]},class:"aiida_wannier90_workflows.calculations.split:Wannier90SplitCalculation"}},"aiida.parsers":{"wannier90_workflows.split":"aiida_wannier90_workflows.parsers.split:Wannier90SplitParser"},"aiida.workflows":{"wannier90_workflows.bands":{description:["WorkChain to automatically compute a Wannier band structure for a given structure."],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the wannier90 bands interpolation. If specified, wannier90 will use this list of kpoints and will not use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`. This ensures the wannier interpolated bands has the exact same number of kpoints as PW bands, to calculate bands distance."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for seekpath to generate a list of kpoints along the path. Specify either this or `bands_kpoints` or `kpoint_path`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"kpoint_path",required:!1,valid_types:"KpointsData, NoneType",info:"High symmetry kpoints to use for the wannier90 bands interpolation. If specified, the high symmetry kpoint labels will be used and wannier90 will use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"open_grid",required:!1,valid_types:"Data",info:"Inputs for the `OpenGridBaseWorkChain`, if not specified the open_grid step is skipped."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."}],outputs:[{name:"band_structure",required:!0,valid_types:"BandsData",info:"The Wannier interpolated band structure."},{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"",info:""},{name:"open_grid",required:!1,valid_types:"",info:""},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the calculations are computed."},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"},{status:490,message:"the OpenGridBaseWorkChain sub process failed"}]},class:"aiida_wannier90_workflows.workflows.bands:Wannier90BandsWorkChain"},"wannier90_workflows.base.open_grid":{description:["Workchain to run a open_grid calculation with automated error handling and restarts."],spec:{inputs:[{name:"open_grid",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"kpoints",required:!0,valid_types:"KpointsData",info:"The explicit list of kpoints of the unfolded kmesh"},{name:"kpoints_mesh",required:!0,valid_types:"KpointsData",info:"The dimensions of the unfolded kmesh"},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:311,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_wannier90_workflows.workflows.base.open_grid:OpenGridBaseWorkChain"},"wannier90_workflows.base.projwfc":{description:["Workchain to run a projwfc.x calculation with automated error handling and restarts."],spec:{inputs:[{name:"projwfc",required:!0,valid_types:"Data",info:""},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""}],outputs:[{name:"Dos",required:!0,valid_types:"XyData",info:""},{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"bands",required:!1,valid_types:"BandsData",info:""},{name:"bands_down",required:!1,valid_types:"BandsData",info:""},{name:"bands_up",required:!1,valid_types:"BandsData",info:""},{name:"projections",required:!1,valid_types:"ProjectionData",info:""},{name:"projections_down",required:!1,valid_types:"ProjectionData",info:""},{name:"projections_up",required:!1,valid_types:"ProjectionData",info:""},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:311,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_wannier90_workflows.workflows.base.projwfc:ProjwfcBaseWorkChain"},"wannier90_workflows.base.pw2wannier90":{description:["Workchain to run a pw2wannier90 calculation with automated error handling and restarts."],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:""},{name:"bands",required:!1,valid_types:"BandsData, NoneType",info:"Bands to calculate SCDM `mu`, `sigma`."},{name:"bands_projections",required:!1,valid_types:"ProjectionData, NoneType",info:"Bands projectability to calculate SCDM `mu`, `sigma`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"scdm_sigma_factor",required:!1,valid_types:"Float",info:"The `sigma` factor of occupation function for SCDM projection."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:""},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:311,message:"The stdout output file was incomplete probably because the calculation got interrupted."},{status:400,message:"Error when fitting `scdm_mu` and `scdm_sigma`."},{status:401,message:"The maximum number of iterations was exceeded."},{status:402,message:"The process failed for an unknown reason, twice in a row."}]},class:"aiida_wannier90_workflows.workflows.base.pw2wannier90:Pw2wannier90BaseWorkChain"},"wannier90_workflows.base.wannier90":{description:["Workchain to run a `Wannier90Calculation` with automated error handling and restarts."],spec:{inputs:[{name:"wannier90",required:!0,valid_types:"Data",info:""},{name:"auto_energy_windows",required:!1,valid_types:"Bool",info:"If True use the energy corresponding to projectability = auto_energy_windows_threshold as `dis_froz_max` for wannier90."},{name:"auto_energy_windows_threshold",required:!1,valid_types:"Float",info:"Threshold for auto_energy_windows."},{name:"bands",required:!1,valid_types:"BandsData, NoneType",info:"For shift_energy_windows, if provided the energy windows will be shifted by Fermi energy for metals or minimum of lowest-unoccupied bands for insulators. The bands should be along a kpath to better estimate the band gap. For auto_energy_windows, the bands is used to find out the energy corresponds to projectability = auto_energy_windows_threshold, the energy is used as `dis_froz_max`. In this case the bands should be on a nscf kmesh."},{name:"bands_projections",required:!1,valid_types:"ProjectionData, NoneType",info:"Projectability of bands to auto set `dis_froz_max`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."},{name:"guiding_centres_projections",required:!1,valid_types:"OrbitalData, Dict, List, NoneType",info:"Projections block for `guiding_centres = True`."},{name:"handler_overrides",required:!1,valid_types:"Dict, NoneType",info:"Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration."},{name:"max_iterations",required:!1,valid_types:"Int",info:"Maximum number of iterations the work chain will restart the process to finish successfully."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"settings",required:!1,valid_types:"Dict, NoneType",info:"Additional settings."},{name:"shift_energy_windows",required:!1,valid_types:"Bool",info:"If True the `dis_froz_min`, `dis_froz_max`, `dis_win_min`, `dis_win_max` will be shifted by Fermi enerngy. False is the default behaviour of wannier90."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"The ``output_parameters`` output node of the successful calculation."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"interpolated_bands",required:!1,valid_types:"BandsData",info:"The interpolated band structure by Wannier90 (if any)."},{name:"nnkp_file",required:!1,valid_types:"SinglefileData",info:"The ``.nnkp`` file, produced only in -pp (postproc) mode."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:301,message:"The sub process excepted."},{status:302,message:"The sub process was killed."},{status:401,message:"The maximum number of iterations was exceeded."},{status:401,message:"Unrecoverable bvectors error."},{status:402,message:"The process failed for an unknown reason, twice in a row."},{status:402,message:"Unrecoverable disentanglement error."},{status:403,message:"Unrecoverable cube format error."},{status:404,message:"The stdout output file was incomplete probably because the calculation got interrupted."}]},class:"aiida_wannier90_workflows.workflows.base.wannier90:Wannier90BaseWorkChain"},"wannier90_workflows.open_grid":{description:["WorkChain using open_grid.x to bypass the nscf step.","","    The open_grid.x unfolds the symmetrized kmesh to a full kmesh, thus","    the full-kmesh nscf step can be avoided.","","    2 schemes:","      1. scf w/ symmetry, more nbnd -> open_grid -> pw2wannier90 -> wannier90","      2. scf w/ symmetry, default nbnd -> nscf w/ symm, more nbnd -> open_grid","         -> pw2wannier90 -> wannier90"],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"open_grid",required:!1,valid_types:"Data",info:"Inputs for the `OpenGridBaseWorkChain`, if not specified the open_grid step is skipped."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."}],outputs:[{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"",info:""},{name:"open_grid",required:!1,valid_types:"",info:""},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"},{status:490,message:"the OpenGridBaseWorkChain sub process failed"}]},class:"aiida_wannier90_workflows.workflows.open_grid:Wannier90OpenGridWorkChain"},"wannier90_workflows.optimize":{description:["Workchain to optimize dis_proj_min/max for projectability disentanglement."],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the wannier90 bands interpolation. If specified, wannier90 will use this list of kpoints and will not use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`. This ensures the wannier interpolated bands has the exact same number of kpoints as PW bands, to calculate bands distance."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for seekpath to generate a list of kpoints along the path. Specify either this or `bands_kpoints` or `kpoint_path`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"kpoint_path",required:!1,valid_types:"KpointsData, NoneType",info:"High symmetry kpoints to use for the wannier90 bands interpolation. If specified, the high symmetry kpoint labels will be used and wannier90 will use the `bands_num_points` mechanism to auto generate a list of kpoints along the kpath. If not specified, the workchain will run seekpath to generate a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints` or `bands_kpoints_distance`."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"open_grid",required:!1,valid_types:"Data",info:"Inputs for the `OpenGridBaseWorkChain`, if not specified the open_grid step is skipped."},{name:"optimize_bands_distance_threshold",required:!1,valid_types:"Float, NoneType",info:"If provided, during the iteration of dis_proj_min/max, if the bands distance is smaller than this threshold, the optimization will stop. Unit is eV."},{name:"optimize_disproj",required:!1,valid_types:"Bool",info:"If True iterate dis_proj_min/max to find the best MLWFs for projectability disentanglement."},{name:"optimize_disprojmax_range",required:!1,valid_types:"List",info:"The range to iterate dis_proj_min. `None` means disabling projectability disentanglement."},{name:"optimize_disprojmin_range",required:!1,valid_types:"List",info:"The range to iterate dis_proj_max. `None` means disabling projectability disentanglement."},{name:"optimize_reference_bands",required:!1,valid_types:"BandsData, NoneType",info:"If provided, during the iteration of dis_proj_min/max, the BandsData will be the reference for calculating bands distance, the final optimal MLWFs will be selected based on both spreads and bands distance. If not provided, spreads will be the criterion for selecting optimal MLWFs. The bands distance is calculated for bands below Fermi energy + 2eV."},{name:"optimize_spreads_imbalence_threshold",required:!1,valid_types:"Float, NoneType",info:"If provided, during the iteration of dis_proj_min/max, if the spreads imbalence is smaller than this threshold, the optimization will stop."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."},{name:"separate_plotting",required:!1,valid_types:"Bool",info:"If True separate the maximal localisation and the plotting of bands/Wannier function in two steps. This allows reusing the chk file to restart plotting if it were crashed due to memory issue."}],outputs:[{name:"band_structure",required:!0,valid_types:"BandsData",info:"The Wannier interpolated band structure."},{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"bands_distance",required:!1,valid_types:"Float",info:"Bands distances between reference bands and Wannier interpolated bands for Ef to Ef+5eV."},{name:"nscf",required:!1,valid_types:"",info:""},{name:"open_grid",required:!1,valid_types:"",info:""},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the calculations are computed."},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."},{name:"wannier90_optimal",required:!1,valid_types:"",info:""},{name:"wannier90_plot",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"},{status:490,message:"the OpenGridBaseWorkChain sub process failed"},{status:500,message:"the Wannier90Calculation plotting sub process failed"},{status:501,message:"All the trials on dis_proj_min/max have failed, cannot compare spreads"}]},class:"aiida_wannier90_workflows.workflows.optimize:Wannier90OptimizeWorkChain"},"wannier90_workflows.projwfcbands":{description:["WorkChain to compute QE projected band structure for a given structure."],spec:{inputs:[{name:"bands",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the BANDS calculation."},{name:"projwfc",required:!0,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain` for the projwfc.x calculation."},{name:"scf",required:!0,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."},{name:"structure",required:!0,valid_types:"StructureData",info:"The inputs structure."},{name:"bands_kpoints",required:!1,valid_types:"KpointsData, NoneType",info:"Explicit kpoints to use for the BANDS calculation. Specify either this or `bands_kpoints_distance`."},{name:"bands_kpoints_distance",required:!1,valid_types:"Float, NoneType",info:"Minimum kpoints distance for the BANDS calculation. Specify either this or `bands_kpoints`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If `True`, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nbands_factor",required:!1,valid_types:"Float, NoneType",info:"The number of bands for the BANDS calculation is that used for the SCF multiplied by this factor."},{name:"relax",required:!1,valid_types:"Data",info:"Inputs for the `PwRelaxWorkChain`, if not specified at all, the relaxation step is skipped."}],outputs:[{name:"band_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the BANDS `PwBaseWorkChain`."},{name:"band_structure",required:!0,valid_types:"BandsData",info:"The computed band structure."},{name:"projwfc",required:!0,valid_types:"",info:""},{name:"scf_parameters",required:!0,valid_types:"Dict",info:"The output parameters of the SCF `PwBaseWorkChain`."},{name:"primitive_structure",required:!1,valid_types:"StructureData",info:"The normalized and primitivized structure for which the bands are computed."},{name:"seekpath_parameters",required:!1,valid_types:"Dict",info:"The parameters used in the SeeKpath call to normalize the input or relaxed structure."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:201,message:"Cannot specify both `nbands_factor` and `bands.pw.parameters.SYSTEM.nbnd`."},{status:202,message:"Cannot specify both `bands_kpoints` and `bands_kpoints_distance`."},{status:401,message:"The PwRelaxWorkChain sub process failed"},{status:402,message:"The scf PwBasexWorkChain sub process failed"},{status:403,message:"The bands PwBasexWorkChain sub process failed"},{status:404,message:"The ProjwfcBaseWorkChain sub process failed"}]},class:"aiida_wannier90_workflows.workflows.projwfcbands:ProjwfcBandsWorkChain"},"wannier90_workflows.split":{description:["Workchain to split valence+conduction into two calculations for val and cond, respectively."],spec:{inputs:[{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"cond",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain` for the cond Wannierization."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"split",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90SplitCalculation`."},{name:"val",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain` for the val Wannierization."},{name:"valcond",required:!1,valid_types:"Data",info:"Inputs for the `Wannier90OptimizeWorkChain` for the val+cond Wannierization."}],outputs:[{name:"bands_distance",required:!0,valid_types:"",info:""},{name:"cond",required:!1,valid_types:"",info:""},{name:"split",required:!1,valid_types:"",info:""},{name:"val",required:!1,valid_types:"",info:""},{name:"valcond",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:500,message:"All the trials on dis_proj_min/max have failed, cannot compare bands distance"},{status:501,message:"the split calculation has failed"},{status:502,message:"the valence Wannier90Calculation has failed"},{status:503,message:"the conduction Wannier90Calculation has failed"},{status:520,message:"All the orbitals are occupied, cannot split into valence and conduction"}]},class:"aiida_wannier90_workflows.workflows.split:Wannier90SplitWorkChain"},"wannier90_workflows.wannier90":{description:["Workchain to obtain maximally localised Wannier functions (MLWF).","","    Run the following steps:","        scf -> nscf -> projwfc -> wannier90 postproc -> pw2wannier90 -> wannier90"],spec:{inputs:[{name:"pw2wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Pw2wannier90BaseWorkChain`."},{name:"structure",required:!0,valid_types:"StructureData",info:"The input structure."},{name:"wannier90",required:!0,valid_types:"Data",info:"Inputs for the `Wannier90BaseWorkChain`."},{name:"clean_workdir",required:!1,valid_types:"Bool",info:"If True, work directories of all called calculation will be cleaned at the end of execution."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the NSCF calculation."},{name:"projwfc",required:!1,valid_types:"Data",info:"Inputs for the `ProjwfcBaseWorkChain`."},{name:"scf",required:!1,valid_types:"Data",info:"Inputs for the `PwBaseWorkChain` for the SCF calculation."}],outputs:[{name:"pw2wannier90",required:!0,valid_types:"",info:""},{name:"wannier90",required:!0,valid_types:"",info:""},{name:"wannier90_pp",required:!0,valid_types:"",info:""},{name:"nscf",required:!1,valid_types:"",info:""},{name:"projwfc",required:!1,valid_types:"",info:""},{name:"scf",required:!1,valid_types:"",info:""}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:420,message:"the scf PwBaseWorkChain sub process failed"},{status:430,message:"the nscf PwBaseWorkChain sub process failed"},{status:440,message:"the ProjwfcBaseWorkChain sub process failed"},{status:450,message:"the postproc Wannier90BaseWorkChain sub process failed"},{status:460,message:"the Pw2wannier90BaseWorkChain sub process failed"},{status:470,message:"the Wannier90BaseWorkChain sub process failed"},{status:480,message:"outputs sanity check failed"}]},class:"aiida_wannier90_workflows.workflows.wannier90:Wannier90WorkChain"}},console_scripts:{"aiida-wannier90-workflows":"aiida_wannier90_workflows.cli:cmd_root"}},commits_count:27,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:10},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install aiida-wannier90-workflows",is_installable:"True"},"aiida-wien2k":{code_home:"https://github.com/rubel75/aiida-wien2k",entry_point_prefix:"wien2k",name:"aiida-wien2k",package_name:"aiida_wien2k",hosted_on:"github.com",metadata:{},aiida_version:null,entry_points:{},commits_count:14,development_status:"planning",errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Cannot fetch all data from PyPI and missing plugin_info key!","<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[],pip_install_cmd:"See source code repository."},"aiida-yambo":{code_home:"https://github.com/yambo-code/yambo-aiida/",development_status:"stable",entry_point_prefix:"yambo",pip_url:"aiida-yambo",plugin_info:"https://raw.github.com/yambo-code/yambo-aiida/master/setup.json",name:"aiida-yambo",package_name:"aiida_yambo",hosted_on:"github.com",metadata:{release_date:"2020-11-05",description:"YAMBO plugin and workflows for AiiDA",author:"Miki Bonacci, Michael Atambo, Antimo Marrazzo, Prandini Gianluca",author_email:"miki.bonacci@unimore.it",license:"MIT",home_page:"https://github.com/yambo-code/yambo-aiida",classifiers:["Environment :: Plugins","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Topic :: Scientific/Engineering :: Physics"],version:"1.3.0"},aiida_version:">=1.0.0a2",entry_points:{"aiida.calculations":{"yambo.yambo":{description:["AiiDA plugin for the Yambo code.","    For more information, refer to http://www.yambo-code.org/","    https://github.com/yambo-code/yambo-aiida and http://aiida-yambo.readthedocs.io/en/latest/"],spec:{inputs:[{name:"code",required:!0,valid_types:"Code",info:"Use a main code for yambo calculation"},{name:"parameters",required:!0,valid_types:"Dict",info:"Use a node that specifies the input parameters"},{name:"parent_folder",required:!0,valid_types:"RemoteData",info:'Use a remote folder as parent folder (for "restarts and similar"'},{name:"settings",required:!0,valid_types:"Dict",info:"Use an additional node for special settings"},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"precode_parameters",required:!1,valid_types:"Dict, NoneType",info:"Use a node that specifies the input parameters for the yambo precode"},{name:"preprocessing_code",required:!1,valid_types:"Code, NoneType",info:"Use a preprocessing code for starting yambo"},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"returns the output parameters"},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"array_alpha",required:!1,valid_types:"ArrayData",info:"returns the alpha array"},{name:"array_alpha_array",required:!1,valid_types:"ArrayData",info:"returns the alpha array"},{name:"array_alpha_bands",required:!1,valid_types:"ArrayData",info:"returns the alpha array bands"},{name:"array_eels",required:!1,valid_types:"ArrayData",info:"returns the eels array"},{name:"array_eps",required:!1,valid_types:"ArrayData",info:"returns the eps array"},{name:"array_ndb",required:!1,valid_types:"ArrayData",info:"returns the array for ndb"},{name:"array_ndb_HFlocXC",required:!1,valid_types:"ArrayData",info:"returns the array ndb for HFlocXC"},{name:"array_ndb_QP",required:!1,valid_types:"ArrayData",info:"returns the array for ndbQP"},{name:"array_qp",required:!1,valid_types:"ArrayData",info:"returns the quasiparticle array band structure"},{name:"bands_quasiparticle",required:!1,valid_types:"BandsData",info:"returns the quasiparticle band structure"},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:110,message:"The job ran out of memory."},{status:120,message:"The job ran out of walltime."},{status:131,message:"The specified account is invalid."},{status:140,message:"The node running the job failed."},{status:150,message:"{message}"},{status:300,message:"The retrieved folder data node could not be accessed."},{status:301,message:"time exceeded the max walltime"},{status:302,message:"failed calculation for some reason: could be a low number of conduction bands"},{status:303,message:"Unexpected behavior of YamboFolder"},{status:304,message:"parallelization error"},{status:305,message:"memory issues"}]},class:"aiida_yambo.calculations.yambo:YamboCalculation"}},"aiida.data":{},"aiida.parsers":{"yambo.yambo":"aiida_yambo.parsers.parsers:YamboParser"}},commits_count:47,errors:[],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1}],pip_install_cmd:"pip install aiida-yambo",is_installable:"True"},"aiida-yambo-wannier90":{code_home:"https://github.com/aiidaplugins/aiida-yambo-wannier90",entry_point_prefix:"yambo_wannier90",pip_url:"aiida-yambo-wannier90",plugin_info:"https://raw.githubusercontent.com/aiidaplugins/aiida-yambo-wannier90/main/pyproject.toml",documentation_url:"https://aiida-yambo-wannier90.readthedocs.io/en/latest/",version_file:"https://raw.githubusercontent.com/aiidaplugins/aiida-yambo-wannier90/main/aiida_yambo_wannier90/__init__.py",name:"aiida-yambo-wannier90",package_name:"aiida_yambo_wannier90",hosted_on:"github.com",metadata:{release_date:"2022-07-06",description:"Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo",author:"The AiiDA Team",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Natural Language :: English","Programming Language :: Python"],version:"0.1.0b0"},aiida_version:">=1.6.4,<3",entry_points:{"aiida.calculations":{"yambo_wannier90.gw2wannier90":"aiida_yambo_wannier90.calculations.gw2wannier90:Gw2wannier90Calculation"},"aiida.parsers":{"yambo_wannier90.gw2wannier90":"aiida_yambo_wannier90.parsers.gw2wannier90:Gw2wannier90Parser"},"aiida.workflows":{yambo_wannier90:"aiida_yambo_wannier90.workflows:YamboWannier90WorkChain"},console_scripts:{"aiida-yambo-wannier90":"aiida_yambo_wannier90.cli:cmd_root"}},commits_count:21,development_status:"beta",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-yambo-wannier90<pre>Collecting aiida-yambo-wannier90
   Downloading aiida_yambo_wannier90-0.1.0b0-py3-none-any.whl.metadata (3.4 kB)
 Requirement already satisfied: aiida-core<3,>=1.6.4 in /opt/conda/lib/python3.10/site-packages (from aiida-yambo-wannier90) (2.5.2)
 Collecting voluptuous (from aiida-yambo-wannier90)
@@ -1589,12 +1641,12 @@ To fix this you could try to:
 2. remove package versions to allow pip attempt to solve the dependency conflict
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
-</pre>`],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install --pre aiida-yambo-wannier90",is_installable:"False"},"aiida-yascheduler":{code_home:"https://github.com/tilde-lab/yascheduler",documentation_url:"https://github.com/tilde-lab/yascheduler",entry_point_prefix:"yascheduler",pip_url:"yascheduler",plugin_info:"https://raw.githubusercontent.com/tilde-lab/yascheduler/master/pyproject.toml",name:"aiida-yascheduler",package_name:"aiida_yascheduler",hosted_on:"github.com",metadata:{release_date:"2023-07-29",description:"Yet another computing scheduler and cloud orchestration engine",author:"Andrey Sobolev",author_email:"Evgeny Blokhin <eb@tilde.pro>, Sergei Korolev <knopki@duck.com>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Information Analysis","Topic :: Scientific/Engineering :: Physics","Topic :: Software Development :: Libraries :: Python Modules"],version:"1.2.0"},aiida_version:null,entry_points:{"aiida.schedulers":{yascheduler:"yascheduler.aiida_plugin:YaScheduler"},console_scripts:{yainit:"yascheduler.utils:init",yanodes:"yascheduler.utils:show_nodes",yascheduler:"yascheduler.utils:daemonize",yasetnode:"yascheduler.utils:manage_node",yastatus:"yascheduler.utils:check_status",yasubmit:"yascheduler.utils:submit"}},commits_count:9,development_status:"beta",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E002'>E002</a>: Failed to import package aiida_yascheduler<pre>Traceback (most recent call last):
+</pre>`],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:1},{colorclass:"purple",text:"Console scripts",count:1}],pip_install_cmd:"pip install --pre aiida-yambo-wannier90",is_installable:"False"},"aiida-yascheduler":{code_home:"https://github.com/tilde-lab/yascheduler",documentation_url:"https://github.com/tilde-lab/yascheduler",entry_point_prefix:"yascheduler",pip_url:"yascheduler",plugin_info:"https://raw.githubusercontent.com/tilde-lab/yascheduler/master/pyproject.toml",name:"aiida-yascheduler",package_name:"aiida_yascheduler",hosted_on:"github.com",metadata:{release_date:"2023-07-29",description:"Yet another computing scheduler and cloud orchestration engine",author:"Andrey Sobolev",author_email:"Evgeny Blokhin <eb@tilde.pro>, Sergei Korolev <knopki@duck.com>",classifiers:["Development Status :: 4 - Beta","Framework :: AiiDA","Intended Audience :: Science/Research","License :: OSI Approved :: MIT License","Programming Language :: Python :: 3","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.7","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Topic :: Scientific/Engineering :: Chemistry","Topic :: Scientific/Engineering :: Information Analysis","Topic :: Scientific/Engineering :: Physics","Topic :: Software Development :: Libraries :: Python Modules"],version:"1.2.0"},aiida_version:null,entry_points:{"aiida.schedulers":{yascheduler:"yascheduler.aiida_plugin:YaScheduler"},console_scripts:{yainit:"yascheduler.utils:init",yanodes:"yascheduler.utils:show_nodes",yascheduler:"yascheduler.utils:daemonize",yasetnode:"yascheduler.utils:manage_node",yastatus:"yascheduler.utils:check_status",yasubmit:"yascheduler.utils:submit"}},commits_count:8,development_status:"beta",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E002'>E002</a>: Failed to import package aiida_yascheduler<pre>Traceback (most recent call last):
   File "<string>", line 1, in <module>
 ModuleNotFoundError: No module named 'aiida_yascheduler'
 </pre>`],warnings:["<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"],summaryinfo:[{colorclass:"purple",text:"Console scripts",count:6},{colorclass:"orange",text:"Other (Schedulers)",count:1}],pip_install_cmd:"pip install yascheduler",is_installable:"True"},"aiida-z2pack":{code_home:"https://github.com/AntimoMarrazzo/aiida-z2pack",entry_point_prefix:"z2pack",pip_url:"git+https://github.com/AntimoMarrazzo/aiida-z2pack",name:"aiida-z2pack",package_name:"aiida_z2pack",hosted_on:"github.com",metadata:{description:"The official AiiDA plugin for z2pack",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11"],author:"Antimo Marrazzo",author_email:"antimo.marrazzo@epfl.ch"},aiida_version:">=2.1.2,<=2.2.2",entry_points:{"aiida.calculations":{"z2pack.z2pack":"aiida_z2pack.calculations.z2pack:Z2packCalculation"},"aiida.parsers":{"z2pack.z2pack":"aiida_z2pack.parsers.z2pack:Z2packParser"},"aiida.workflows":{"z2pack.base":"aiida_z2pack.workchains.base:Z2packBaseWorkChain","z2pack.qsh":"aiida_z2pack.workchains.parity:Z2QSHworkchain","z2pack.3DChern":"aiida_z2pack.workchains.chern:Z2pack3DChernWorkChain","z2pack.refine":"aiida_z2pack.workchains.refine:RefineCrossingsPosition"}},commits_count:0,development_status:"stable",errors:[`<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-z2pack<pre>Collecting git+https://github.com/AntimoMarrazzo/aiida-z2pack
-  Cloning https://github.com/AntimoMarrazzo/aiida-z2pack to /tmp/pip-req-build-fip1icy7
-  Running command git clone --filter=blob:none --quiet https://github.com/AntimoMarrazzo/aiida-z2pack /tmp/pip-req-build-fip1icy7
+  Cloning https://github.com/AntimoMarrazzo/aiida-z2pack to /tmp/pip-req-build-k6h8u58p
+  Running command git clone --filter=blob:none --quiet https://github.com/AntimoMarrazzo/aiida-z2pack /tmp/pip-req-build-k6h8u58p
   Resolved https://github.com/AntimoMarrazzo/aiida-z2pack to commit 01a06de726c8b3eab7d18d1a36b4631ad8216f8b
   Installing build dependencies: started
   Installing build dependencies: finished with status 'done'
@@ -1617,7 +1669,7 @@ To fix this you could try to:
 2. remove package versions to allow pip attempt to solve the dependency conflict
 
 ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
-</pre>`],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:4}],pip_install_cmd:"pip install git+https://github.com/AntimoMarrazzo/aiida-z2pack",is_installable:"False"},"aiida-zeopp":{code_home:"https://github.com/lsmo-epfl/aiida-zeopp",development_status:"stable",entry_point_prefix:"zeopp",pip_url:"aiida-zeopp",plugin_info:"https://raw.github.com/lsmo-epfl/aiida-zeopp/master/setup.json",name:"aiida-zeopp",package_name:"aiida_zeopp",hosted_on:"github.com",metadata:{release_date:"2023-08-26",description:"AiiDA plugin for zeo++",author_email:"Leopold Talirz <leopold.talirz@epfl.ch>, Miriam Pougin <miriam.pougin@epfl.ch>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"2.0.0"},aiida_version:">=2.3,<3.0",entry_points:{"aiida.calculations":{"zeopp.network":{description:["AiiDA calculation plugin for the zeo++ network binary"],spec:{inputs:[{name:"parameters",required:!0,valid_types:"NetworkParameters",info:"command line parameters for zeo++"},{name:"structure",required:!0,valid_types:"CifData",info:"input structure to be analyzed"},{name:"atomic_radii",required:!1,valid_types:"SinglefileData, NoneType",info:"atomic radii file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."},{name:"metadata",required:!1,valid_types:"",info:""},{name:"monitors",required:!1,valid_types:"Dict",info:"Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."},{name:"remote_folder",required:!1,valid_types:"RemoteData, NoneType",info:"Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."}],outputs:[{name:"output_parameters",required:!0,valid_types:"Dict",info:"key-value pairs parsed from zeo++ output file(s)."},{name:"remote_folder",required:!0,valid_types:"RemoteData",info:"Input files necessary to run the process will be stored in this folder node."},{name:"retrieved",required:!0,valid_types:"FolderData",info:"Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."},{name:"block",required:!1,valid_types:"SinglefileData",info:"Blocked pockets fileoutput file."},{name:"remote_stash",required:!1,valid_types:"RemoteStashData",info:"Contents of the `stash.source_list` option are stored in this remote folder after job completion."}],exit_codes:[{status:0,message:"Calculation completed successfully."},{status:1,message:"The process has failed with an unspecified error."},{status:2,message:"The process failed with legacy failure mode."},{status:10,message:"The process returned an invalid output."},{status:11,message:"The process did not register a required output."},{status:100,message:"The process did not have the required `retrieved` output."},{status:101,message:"Not all expected output files were found."},{status:102,message:"Empty block file. 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+</pre>`],warnings:[],summaryinfo:[{colorclass:"blue",text:"Calculations",count:1},{colorclass:"brown",text:"Parsers",count:1},{colorclass:"green",text:"Workflows",count:4}],pip_install_cmd:"pip install git+https://github.com/AntimoMarrazzo/aiida-z2pack",is_installable:"False"},"aiida-zeopp":{code_home:"https://github.com/lsmo-epfl/aiida-zeopp",development_status:"stable",entry_point_prefix:"zeopp",pip_url:"aiida-zeopp",plugin_info:"https://raw.github.com/lsmo-epfl/aiida-zeopp/master/setup.json",name:"aiida-zeopp",package_name:"aiida_zeopp",hosted_on:"github.com",metadata:{release_date:"2023-08-26",description:"AiiDA plugin for zeo++",author_email:"Leopold Talirz <leopold.talirz@epfl.ch>, Miriam Pougin <miriam.pougin@epfl.ch>",classifiers:["Development Status :: 5 - Production/Stable","Framework :: AiiDA","License :: OSI Approved :: MIT License","Programming Language :: Python","Programming Language :: Python :: 3.10","Programming Language :: Python :: 3.11","Programming Language :: Python :: 3.8","Programming Language :: Python :: 3.9"],version:"2.0.0"},aiida_version:">=2.3,<3.0",entry_points:{"aiida.calculations":{"zeopp.network":{description:["AiiDA calculation plugin for the zeo++ network binary"],spec:{inputs:[{name:"parameters",required:!0,valid_types:"NetworkParameters",info:"command line parameters for zeo++"},{name:"structure",required:!0,valid_types:"CifData",info:"input structure to be analyzed"},{name:"atomic_radii",required:!1,valid_types:"SinglefileData, NoneType",info:"atomic radii file"},{name:"code",required:!1,valid_types:"AbstractCode, NoneType",info:"The `Code` to use for this job. 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${(e.vars||e).palette.divider}`},t.anchor==="top"&&t.variant!=="temporary"&&{borderBottom:`1px solid ${(e.vars||e).palette.divider}`},t.anchor==="right"&&t.variant!=="temporary"&&{borderLeft:`1px solid ${(e.vars||e).palette.divider}`},t.anchor==="bottom"&&t.variant!=="temporary"&&{borderTop:`1px solid ${(e.vars||e).palette.divider}`})),e0={left:"right",right:"left",top:"down",bottom:"up"};function Bj(e){return["left","right"].indexOf(e)!==-1}function Mj({direction:e},t){return e==="rtl"&&Bj(t)?e0[t]:t}const Lj=b.forwardRef(function(t,a){const 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w==="persistent"?m.jsx(og,q({className:H(N.root,N.docked,c),ownerState:P,ref:a},x,{children:F})):m.jsx(Fj,q({BackdropProps:q({},l,v,{transitionDuration:_}),className:H(N.root,N.modal,c),open:h,ownerState:P,onClose:f,hideBackdrop:u,ref:a},x,D,{children:F}))}),Wj=Lj,zj=ya.plugins;function $j({pluginKey:e}){const t=zj[e];function a(){function s(){document.querySelector("header").style.top="-155px",document.querySelector("#sidebar .MuiDrawer-paper").style.marginTop="0"}setTimeout(s,800)}const i=m.jsxs("div",{style:{paddingLeft:"10px"},children:[m.jsx("h1",{children:"Plugin content"}),m.jsx(_h,{}),m.jsx("p",{children:m.jsx("a",{style:{color:"black"},href:"#general.information",onClick:a,children:"General Information"})}),m.jsx("p",{children:m.jsx("a",{style:{color:"black"},href:"#detailed.information",onClick:a,children:"Detailed Information"})}),m.jsx("p",{children:m.jsx("a",{style:{color:"black"},href:"#plugins",onClick:a,children:"Plugins provided by the package"})}),t.entry_points&&Object.entries(t.entry_points).map(([s,r])=>m.jsx(m.Fragment,{children:m.jsx("ul",{children:m.jsxs("li",{children:[m.jsx("a",{style:{color:"black"},href:`#${s}`,onClick:a,children:s}),Object.entries(r).map(([n,o])=>m.jsx("ul",{children:m.jsx("li",{children:m.jsx("a",{style:{color:"black"},href:`#${s}.${n}`,onClick:a,children:n})})},n))]})})})),m.jsx(_h,{})]});return m.jsx(Wj,{variant:"permanent",id:"sidebar",anchor:"right",sx:{display:{xs:"none",sm:"block"}},open:!0,children:i})}function Uj(){return m.jsxs(m.Fragment,{children:[m.jsx(Kj,{}),m.jsx("div",{style:{marginTop:"155px"},children:m.jsx(UA,{children:m.jsx(FC,{children:m.jsxs(vT,{children:[m.jsx(Lu,{path:"/",element:m.jsx(jR,{})}),m.jsx(Lu,{path:"/:key",element:m.jsx(Hj,{})})]})})})}),m.jsx(Vj,{})]})}function Kj(){return m.jsx("header",{children:m.jsxs("div",{style:{paddingLeft:"20px"},children:[m.jsx("h1",{children:m.jsx("a",{href:"http://aiidateam.github.io/aiida-registry",children:m.jsx("img",{src:AT,height:"70px"})})}),m.jsx("p",{style:{fontSize:"90%"},children:m.jsx("a",{href:"http://github.com/aiidateam/aiida-registry",style:{color:"#999"},children:"[View on GitHub/register your package]"})})]})})}function Vj(){return m.jsxs("footer",{className:"footer",children:[m.jsx("hr",{}),"The official ",m.jsx("a",{href:"http://aiidateam.github.io/aiida-registry",children:"registry"})," of ",m.jsx("a",{href:"http://www.aiida.net",children:"AiiDA"})," plugins.",m.jsx("br",{}),"This work is supported by the ",m.jsx("a",{href:"http://nccr-marvel.ch",target:"_blank",children:"MARVEL National Centre for Competence in Research"})," funded by the ",m.jsx("a",{href:"http://www.snf.ch/en",target:"_blank",children:"Swiss National Science Foundation"}),", as well as by the 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t(),m.jsx(m.Fragment,{children:m.jsxs("div",{id:"detailsContainer",children:[m.jsx(Dj,{pluginKey:e}),m.jsx($j,{pluginKey:e})]})})}const Gj="/aiida-registry/pr-preview/pr-340/";Vd.createRoot(document.getElementById("root")).render(m.jsx(ea.StrictMode,{children:m.jsx(xT,{basename:Gj,children:m.jsx(Uj,{})})}));
diff --git a/pr-preview/pr-340/index.html b/pr-preview/pr-340/index.html
index d279d37c..468005c1 100644
--- a/pr-preview/pr-340/index.html
+++ b/pr-preview/pr-340/index.html
@@ -14,7 +14,7 @@
     <link rel="icon" type="image/png" href="/aiida-registry/pr-preview/pr-340/favicon.png" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
     <title>AiiDA Plugin Registry</title>
-    <script type="module" crossorigin src="/aiida-registry/pr-preview/pr-340/assets/index-ceef1baa.js"></script>
+    <script type="module" crossorigin src="/aiida-registry/pr-preview/pr-340/assets/index-7f02dbc9.js"></script>
     <link rel="stylesheet" href="/aiida-registry/pr-preview/pr-340/assets/index-4e9296a8.css">
   </head>
   <body>
diff --git a/pr-preview/pr-340/plugins_metadata.json b/pr-preview/pr-340/plugins_metadata.json
index 6199ed59..34e26bb7 100644
--- a/pr-preview/pr-340/plugins_metadata.json
+++ b/pr-preview/pr-340/plugins_metadata.json
@@ -1148,7 +1148,7 @@
       },
       "commits_count": 0,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-alloy<pre>Collecting git+https://github.com/DanielMarchand/aiida-alloy\n  Cloning https://github.com/DanielMarchand/aiida-alloy to /tmp/pip-req-build-kq4jyzh9\n  Running command git clone --filter=blob:none --quiet https://github.com/DanielMarchand/aiida-alloy /tmp/pip-req-build-kq4jyzh9\n  Resolved https://github.com/DanielMarchand/aiida-alloy to commit dfae54b29291dfe94d4a5ca136738020f447bc1e\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'error'\n  error: subprocess-exited-with-error\n  \n  \u00d7 python setup.py egg_info did not run successfully.\n  \u2502 exit code: 1\n  \u2570\u2500> [6 lines of output]\n      Traceback (most recent call last):\n        File \"<string>\", line 2, in <module>\n        File \"<pip-setuptools-caller>\", line 34, in <module>\n        File \"/tmp/pip-req-build-kq4jyzh9/setup.py\", line 20, in <module>\n          long_description=open('README.md').read(),\n      FileNotFoundError: [Errno 2] No such file or directory: 'README.md'\n      [end of output]\n  \n  note: This error originates from a subprocess, and is likely not a problem with pip.\nerror: metadata-generation-failed\n\n\u00d7 Encountered error while generating package metadata.\n\u2570\u2500> See above for output.\n\nnote: This is an issue with the package mentioned above, not pip.\nhint: See above for details.\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-alloy<pre>Collecting git+https://github.com/DanielMarchand/aiida-alloy\n  Cloning https://github.com/DanielMarchand/aiida-alloy to /tmp/pip-req-build-rmh77p35\n  Running command git clone --filter=blob:none --quiet https://github.com/DanielMarchand/aiida-alloy /tmp/pip-req-build-rmh77p35\n  Resolved https://github.com/DanielMarchand/aiida-alloy to commit dfae54b29291dfe94d4a5ca136738020f447bc1e\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'error'\n  error: subprocess-exited-with-error\n  \n  \u00d7 python setup.py egg_info did not run successfully.\n  \u2502 exit code: 1\n  \u2570\u2500> [6 lines of output]\n      Traceback (most recent call last):\n        File \"<string>\", line 2, in <module>\n        File \"<pip-setuptools-caller>\", line 34, in <module>\n        File \"/tmp/pip-req-build-rmh77p35/setup.py\", line 20, in <module>\n          long_description=open('README.md').read(),\n      FileNotFoundError: [Errno 2] No such file or directory: 'README.md'\n      [end of output]\n  \n  note: This error originates from a subprocess, and is likely not a problem with pip.\nerror: metadata-generation-failed\n\n\u00d7 Encountered error while generating package metadata.\n\u2570\u2500> See above for output.\n\nnote: This is an issue with the package mentioned above, not pip.\nhint: See above for details.\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'",
@@ -4273,7 +4273,7 @@
       },
       "commits_count": 0,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-ce<pre>Collecting git+https://github.com/unkcpz/aiida-ce\n  Cloning https://github.com/unkcpz/aiida-ce to /tmp/pip-req-build-vzeryh87\n  Running command git clone --filter=blob:none --quiet https://github.com/unkcpz/aiida-ce /tmp/pip-req-build-vzeryh87\n  Resolved https://github.com/unkcpz/aiida-ce to commit 84cbc7c1e14af3cac5530e092e529bc84cfcfe6d\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Installing backend dependencies: started\n  Installing backend dependencies: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-ce to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-ce==0.1.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-ce 0.1.0 depends on aiida-core<2.0.0 and >=1.5.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-ce<pre>Collecting git+https://github.com/unkcpz/aiida-ce\n  Cloning https://github.com/unkcpz/aiida-ce to /tmp/pip-req-build-8und2gok\n  Running command git clone --filter=blob:none --quiet https://github.com/unkcpz/aiida-ce /tmp/pip-req-build-8und2gok\n  Resolved https://github.com/unkcpz/aiida-ce to commit 84cbc7c1e14af3cac5530e092e529bc84cfcfe6d\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Installing backend dependencies: started\n  Installing backend dependencies: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-ce to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-ce==0.1.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-ce 0.1.0 depends on aiida-core<2.0.0 and >=1.5.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
@@ -6552,7 +6552,7 @@
           "verdi": "aiida.cmdline.commands.cmd_verdi:verdi"
         }
       },
-      "commits_count": 283,
+      "commits_count": 286,
       "errors": [],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
@@ -7864,7 +7864,7 @@
       },
       "commits_count": 0,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-crystal17<pre>Collecting aiida-crystal17\n  Downloading aiida_crystal17-0.11.0-py3-none-any.whl.metadata (5.8 kB)\nINFO: pip is looking at multiple versions of aiida-crystal17 to determine which version is compatible with other requirements. This could take a while.\n  Downloading aiida-crystal17-0.4.0.tar.gz (120 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 120.8/120.8 kB 4.3 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nERROR: Cannot install aiida-crystal17==0.11.0 and aiida-crystal17==0.4.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-crystal17 0.11.0 depends on aiida-core<2.0.0 and >=1.4.0\n    aiida-crystal17 0.4.0 depends on aiida-core==0.12.2\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-crystal17<pre>Collecting aiida-crystal17\n  Downloading aiida_crystal17-0.11.0-py3-none-any.whl.metadata (5.8 kB)\nINFO: pip is looking at multiple versions of aiida-crystal17 to determine which version is compatible with other requirements. This could take a while.\n  Downloading aiida-crystal17-0.4.0.tar.gz (120 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 120.8/120.8 kB 4.8 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nERROR: Cannot install aiida-crystal17==0.11.0 and aiida-crystal17==0.4.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-crystal17 0.11.0 depends on aiida-core<2.0.0 and >=1.4.0\n    aiida-crystal17 0.4.0 depends on aiida-core==0.12.2\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
@@ -7957,7 +7957,7 @@
       "commits_count": 0,
       "development_status": "beta",
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-cusp<pre>Collecting https://pypi.org/project/aiida-cusp\n  Downloading https://pypi.org/project/aiida-cusp (43 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 43.3/43.3 kB 6.0 MB/s eta 0:00:00\n  ERROR: Cannot unpack file /tmp/pip-unpack-9ccmdps8/aiida-cusp (downloaded from /tmp/pip-req-build-c_vkybkq, content-type: text/html; charset=UTF-8); cannot detect archive format\nERROR: Cannot determine archive format of /tmp/pip-req-build-c_vkybkq\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-cusp<pre>Collecting https://pypi.org/project/aiida-cusp\n  Downloading https://pypi.org/project/aiida-cusp (43 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 43.3/43.3 kB 3.8 MB/s eta 0:00:00\n  ERROR: Cannot unpack file /tmp/pip-unpack-d9cjkx0q/aiida-cusp (downloaded from /tmp/pip-req-build-9jllojgc, content-type: text/html; charset=UTF-8); cannot detect archive format\nERROR: Cannot determine archive format of /tmp/pip-req-build-9jllojgc\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W010'>W010</a>: Entry point 'potcar' does not start with prefix 'cusp.'"
@@ -8385,7 +8385,7 @@
       },
       "commits_count": 2,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-diff<pre>Collecting aiida-diff-0.1.0a0\n  Cloning https://github.com/aiidateam/aiida-diff to /tmp/pip-install-p8slv6uc/aiida-diff-0-1-0a0_5bf1e64f43f34739a03550d5d252e7e1\n  Running command git clone --filter=blob:none --quiet https://github.com/aiidateam/aiida-diff /tmp/pip-install-p8slv6uc/aiida-diff-0-1-0a0_5bf1e64f43f34739a03550d5d252e7e1\n  Resolved https://github.com/aiidateam/aiida-diff to commit f9b151e11634b16e6a42d5445da23735415872e0\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\n  WARNING: Generating metadata for package aiida-diff-0.1.0a0 produced metadata for project name aiida-diff. Fix your #egg=aiida-diff-0.1.0a0 fragments.\nDiscarding git+https://github.com/aiidateam/aiida-diff#egg=aiida-diff-0.1.0a0: Requested aiida-diff from git+https://github.com/aiidateam/aiida-diff#egg=aiida-diff-0.1.0a0 has inconsistent name: expected 'aiida-diff-0-1-0a0', but metadata has 'aiida-diff'\nERROR: Could not find a version that satisfies the requirement aiida-diff-0-1-0a0 (unavailable) (from versions: none)\nERROR: No matching distribution found for aiida-diff-0-1-0a0 (unavailable)\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-diff<pre>Collecting aiida-diff-0.1.0a0\n  Cloning https://github.com/aiidateam/aiida-diff to /tmp/pip-install-97lutljm/aiida-diff-0-1-0a0_63290cf39fdb4b609c1b6f3f8ea3e24b\n  Running command git clone --filter=blob:none --quiet https://github.com/aiidateam/aiida-diff /tmp/pip-install-97lutljm/aiida-diff-0-1-0a0_63290cf39fdb4b609c1b6f3f8ea3e24b\n  Resolved https://github.com/aiidateam/aiida-diff to commit f9b151e11634b16e6a42d5445da23735415872e0\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\n  WARNING: Generating metadata for package aiida-diff-0.1.0a0 produced metadata for project name aiida-diff. Fix your #egg=aiida-diff-0.1.0a0 fragments.\nDiscarding git+https://github.com/aiidateam/aiida-diff#egg=aiida-diff-0.1.0a0: Requested aiida-diff from git+https://github.com/aiidateam/aiida-diff#egg=aiida-diff-0.1.0a0 has inconsistent name: expected 'aiida-diff-0-1-0a0', but metadata has 'aiida-diff'\nERROR: Could not find a version that satisfies the requirement aiida-diff-0-1-0a0 (unavailable) (from versions: none)\nERROR: No matching distribution found for aiida-diff-0-1-0a0 (unavailable)\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (alpha) does not match development_status in metadata (stable)",
@@ -9014,7 +9014,7 @@
         "author": "Ethan Shanahan",
         "author_email": "ethan.shanahan@gmail.com"
       },
-      "aiida_version": null,
+      "aiida_version": ">=2.3",
       "entry_points": {
         "aiida.data": {
           "fans": "aiida_fans.data:FansParameters"
@@ -9029,12 +9029,10 @@
           "fans": "aiida_fans.cli:data_cli"
         }
       },
-      "commits_count": 17,
+      "commits_count": 22,
       "development_status": "planning",
       "errors": [],
-      "warnings": [
-        "<a href='https://github.com/aiidateam/aiida-registry#W002'>W002</a>: AiiDA version not found"
-      ],
+      "warnings": [],
       "summaryinfo": [
         {
           "colorclass": "blue",
@@ -9092,7 +9090,7 @@
       "commits_count": 0,
       "development_status": "pre-alpha",
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-fenics<pre>Collecting git+https://github.com/broeder-j/aiida-fenics\n  Cloning https://github.com/broeder-j/aiida-fenics to /tmp/pip-req-build-q8bn2563\n  Running command git clone --filter=blob:none --quiet https://github.com/broeder-j/aiida-fenics /tmp/pip-req-build-q8bn2563\n  Resolved https://github.com/broeder-j/aiida-fenics to commit eae053f7c82889a15fe19c3909d303f923fcf79e\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-fenics to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-fenics==0.1.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-fenics 0.1.0 depends on aiida-core~=1.6\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-fenics<pre>Collecting git+https://github.com/broeder-j/aiida-fenics\n  Cloning https://github.com/broeder-j/aiida-fenics to /tmp/pip-req-build-2vuubum4\n  Running command git clone --filter=blob:none --quiet https://github.com/broeder-j/aiida-fenics /tmp/pip-req-build-2vuubum4\n  Resolved https://github.com/broeder-j/aiida-fenics to commit eae053f7c82889a15fe19c3909d303f923fcf79e\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-fenics to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-fenics==0.1.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-fenics 0.1.0 depends on aiida-core~=1.6\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [],
       "summaryinfo": [
@@ -13618,7 +13616,7 @@
       "commits_count": 0,
       "development_status": "alpha",
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-graphql<pre>Collecting aiida-graphql\n  Downloading aiida_graphql-0.0.2-py3-none-any.whl.metadata (3.3 kB)\nCollecting aiida<2.0.0,>=1.0.0b6 (from aiida-graphql)\n  Downloading aiida-1.0.1.tar.gz (2.8 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting strawberry-graphql<0.17.0,>=0.16.7 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.10-py3-none-any.whl.metadata (4.0 kB)\nRequirement already satisfied: aiida-core in /opt/conda/lib/python3.10/site-packages (from aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.5.2)\nCollecting click<8.0,>=7.0 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading click-7.1.2-py2.py3-none-any.whl.metadata (2.9 kB)\nCollecting graphql-core<4.0.0,>=3.0.0a0 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading graphql_core-3.3.0a6-py3-none-any.whl.metadata (11 kB)\nCollecting hupper<2.0,>=1.5 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading hupper-1.12.1-py3-none-any.whl.metadata (3.7 kB)\nRequirement already satisfied: pygments<3.0,>=2.3 in /opt/conda/lib/python3.10/site-packages (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql) (2.18.0)\nCollecting starlette==0.12.10 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading starlette-0.12.10.tar.gz (46 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 46.3/46.3 kB 4.7 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting uvicorn==0.10.0 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvicorn-0.10.0.tar.gz (26 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting h11==0.8.* (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading h11-0.8.1-py2.py3-none-any.whl.metadata (8.0 kB)\nCollecting websockets==8.* (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading websockets-8.1.tar.gz (58 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 58.9/58.9 kB 11.0 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting httptools==0.0.13 (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading httptools-0.0.13.tar.gz (104 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 104.2/104.2 kB 13.3 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting uvloop==0.14.0rc2 (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvloop-0.14.0rc2.tar.gz (2.0 MB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 2.0/2.0 MB 57.4 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nRequirement already satisfied: alembic~=1.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.13.1)\nRequirement already satisfied: archive-path~=0.4.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.4.2)\nRequirement already satisfied: aio-pika~=6.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (6.8.1)\nRequirement already satisfied: circus~=0.18.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.18.0)\nRequirement already satisfied: click-spinner~=0.1.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.1.10)\nINFO: pip is looking at multiple versions of aiida-core to determine which version is compatible with other requirements. This could take a while.\nCollecting strawberry-graphql<0.17.0,>=0.16.7 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.9-py3-none-any.whl.metadata (4.0 kB)\nCollecting uvicorn==0.9.1 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvicorn-0.9.1.tar.gz (25 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting uvloop==0.* (from uvicorn==0.9.1->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvloop-0.21.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (4.9 kB)\nCollecting strawberry-graphql<0.17.0,>=0.16.7 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.8-py3-none-any.whl.metadata (4.0 kB)\n  Downloading strawberry_graphql-0.16.7-py3-none-any.whl.metadata (4.0 kB)\nCollecting aiida<2.0.0,>=1.0.0b6 (from aiida-graphql)\n  Downloading aiida-1.0.0.tar.gz (1.9 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida to determine which version is compatible with other requirements. This could take a while.\n  Downloading aiida-1.0.0b6.tar.gz (2.6 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting aiida-graphql\n  Downloading aiida_graphql-0.0.1-py3-none-any.whl.metadata (3.4 kB)\nRequirement already satisfied: click~=8.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (8.1.7)\nRequirement already satisfied: disk-objectstore~=1.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.1.0)\nRequirement already satisfied: docstring-parser in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.16)\nRequirement already satisfied: graphviz~=0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.20.3)\nRequirement already satisfied: ipython>=7 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (8.25.0)\nRequirement already satisfied: jedi<0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.18.2)\nRequirement already satisfied: jinja2~=3.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (3.1.4)\nRequirement already satisfied: kiwipy~=0.7.7 in /opt/conda/lib/python3.10/site-packages (from kiwipy[rmq]~=0.7.7->aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.7.8)\nRequirement already satisfied: importlib-metadata~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (6.11.0)\nRequirement already satisfied: numpy~=1.21 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.26.4)\nRequirement already satisfied: paramiko>=2.7.2,~=2.7 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.12.0)\nRequirement already satisfied: plumpy~=0.21.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.21.10)\nRequirement already satisfied: pgsu~=0.2.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.2.4)\nRequirement already satisfied: psutil~=5.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (5.9.8)\nRequirement already satisfied: psycopg2-binary~=2.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.9.9)\nRequirement already satisfied: pydantic~=2.4 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.7.3)\nRequirement already satisfied: pytz~=2021.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2021.3)\nRequirement already satisfied: pyyaml~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (6.0.1)\nRequirement already satisfied: requests~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.32.3)\nRequirement already satisfied: sqlalchemy~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.0.30)\nRequirement already satisfied: tabulate~=0.8.5 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.8.10)\nRequirement already satisfied: tqdm~=4.45 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (4.66.4)\nRequirement already satisfied: upf_to_json~=0.9.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.9.5)\nRequirement already satisfied: wrapt~=1.11 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.16.0)\nINFO: pip is looking at multiple versions of strawberry-graphql to determine which version is compatible with other requirements. This could take a while.\nCollecting strawberry-graphql<0.17.0,>=0.16.5 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.6-py3-none-any.whl.metadata (4.0 kB)\n  Downloading strawberry_graphql-0.16.5-py3-none-any.whl.metadata (4.0 kB)\nCollecting aiida-core (from aiida<2.0.0,>=1.0.0b6->aiida-graphql)\n  Downloading aiida_core-2.5.2-py3-none-any.whl.metadata (11 kB)\nINFO: pip is still looking at multiple versions of aiida-core to determine which version is compatible with other requirements. This could take a while.\nCollecting uvicorn==0.9.0 (from strawberry-graphql<0.17.0,>=0.16.5->aiida-graphql)\n  Downloading uvicorn-0.9.0.tar.gz (24 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nERROR: Cannot install aiida-graphql because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida 1.0.0 depends on aiida-core==1.0\n    aiida 1.0.0b6 depends on aiida-core==1.0.0b6\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-graphql<pre>Collecting aiida-graphql\n  Downloading aiida_graphql-0.0.2-py3-none-any.whl.metadata (3.3 kB)\nCollecting aiida<2.0.0,>=1.0.0b6 (from aiida-graphql)\n  Downloading aiida-1.0.1.tar.gz (2.8 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting strawberry-graphql<0.17.0,>=0.16.7 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.10-py3-none-any.whl.metadata (4.0 kB)\nRequirement already satisfied: aiida-core in /opt/conda/lib/python3.10/site-packages (from aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.5.2)\nCollecting click<8.0,>=7.0 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading click-7.1.2-py2.py3-none-any.whl.metadata (2.9 kB)\nCollecting graphql-core<4.0.0,>=3.0.0a0 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading graphql_core-3.3.0a6-py3-none-any.whl.metadata (11 kB)\nCollecting hupper<2.0,>=1.5 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading hupper-1.12.1-py3-none-any.whl.metadata (3.7 kB)\nRequirement already satisfied: pygments<3.0,>=2.3 in /opt/conda/lib/python3.10/site-packages (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql) (2.18.0)\nCollecting starlette==0.12.10 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading starlette-0.12.10.tar.gz (46 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 46.3/46.3 kB 6.7 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting uvicorn==0.10.0 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvicorn-0.10.0.tar.gz (26 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting h11==0.8.* (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading h11-0.8.1-py2.py3-none-any.whl.metadata (8.0 kB)\nCollecting websockets==8.* (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading websockets-8.1.tar.gz (58 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 58.9/58.9 kB 7.5 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting httptools==0.0.13 (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading httptools-0.0.13.tar.gz (104 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 104.2/104.2 kB 26.4 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting uvloop==0.14.0rc2 (from uvicorn==0.10.0->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvloop-0.14.0rc2.tar.gz (2.0 MB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 2.0/2.0 MB 74.3 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nRequirement already satisfied: alembic~=1.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.13.1)\nRequirement already satisfied: archive-path~=0.4.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.4.2)\nRequirement already satisfied: aio-pika~=6.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (6.8.1)\nRequirement already satisfied: circus~=0.18.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.18.0)\nRequirement already satisfied: click-spinner~=0.1.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.1.10)\nINFO: pip is looking at multiple versions of aiida-core to determine which version is compatible with other requirements. This could take a while.\nCollecting strawberry-graphql<0.17.0,>=0.16.7 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.9-py3-none-any.whl.metadata (4.0 kB)\nCollecting uvicorn==0.9.1 (from strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvicorn-0.9.1.tar.gz (25 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting uvloop==0.* (from uvicorn==0.9.1->strawberry-graphql<0.17.0,>=0.16.7->aiida-graphql)\n  Downloading uvloop-0.21.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (4.9 kB)\nCollecting strawberry-graphql<0.17.0,>=0.16.7 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.8-py3-none-any.whl.metadata (4.0 kB)\n  Downloading strawberry_graphql-0.16.7-py3-none-any.whl.metadata (4.0 kB)\nCollecting aiida<2.0.0,>=1.0.0b6 (from aiida-graphql)\n  Downloading aiida-1.0.0.tar.gz (1.9 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida to determine which version is compatible with other requirements. This could take a while.\n  Downloading aiida-1.0.0b6.tar.gz (2.6 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting aiida-graphql\n  Downloading aiida_graphql-0.0.1-py3-none-any.whl.metadata (3.4 kB)\nRequirement already satisfied: click~=8.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (8.1.7)\nRequirement already satisfied: disk-objectstore~=1.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.1.0)\nRequirement already satisfied: docstring-parser in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.16)\nRequirement already satisfied: graphviz~=0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.20.3)\nRequirement already satisfied: ipython>=7 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (8.25.0)\nRequirement already satisfied: jedi<0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.18.2)\nRequirement already satisfied: jinja2~=3.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (3.1.4)\nRequirement already satisfied: kiwipy~=0.7.7 in /opt/conda/lib/python3.10/site-packages (from kiwipy[rmq]~=0.7.7->aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.7.8)\nRequirement already satisfied: importlib-metadata~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (6.11.0)\nRequirement already satisfied: numpy~=1.21 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.26.4)\nRequirement already satisfied: paramiko>=2.7.2,~=2.7 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.12.0)\nRequirement already satisfied: plumpy~=0.21.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.21.10)\nRequirement already satisfied: pgsu~=0.2.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.2.4)\nRequirement already satisfied: psutil~=5.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (5.9.8)\nRequirement already satisfied: psycopg2-binary~=2.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.9.9)\nRequirement already satisfied: pydantic~=2.4 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.7.3)\nRequirement already satisfied: pytz~=2021.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2021.3)\nRequirement already satisfied: pyyaml~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (6.0.1)\nRequirement already satisfied: requests~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.32.3)\nRequirement already satisfied: sqlalchemy~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (2.0.30)\nRequirement already satisfied: tabulate~=0.8.5 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.8.10)\nRequirement already satisfied: tqdm~=4.45 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (4.66.4)\nRequirement already satisfied: upf_to_json~=0.9.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (0.9.5)\nRequirement already satisfied: wrapt~=1.11 in /opt/conda/lib/python3.10/site-packages (from aiida-core->aiida<2.0.0,>=1.0.0b6->aiida-graphql) (1.16.0)\nINFO: pip is looking at multiple versions of strawberry-graphql to determine which version is compatible with other requirements. This could take a while.\nCollecting strawberry-graphql<0.17.0,>=0.16.5 (from aiida-graphql)\n  Downloading strawberry_graphql-0.16.6-py3-none-any.whl.metadata (4.0 kB)\n  Downloading strawberry_graphql-0.16.5-py3-none-any.whl.metadata (4.0 kB)\nCollecting aiida-core (from aiida<2.0.0,>=1.0.0b6->aiida-graphql)\n  Downloading aiida_core-2.5.2-py3-none-any.whl.metadata (11 kB)\nINFO: pip is still looking at multiple versions of aiida-core to determine which version is compatible with other requirements. This could take a while.\nCollecting uvicorn==0.9.0 (from strawberry-graphql<0.17.0,>=0.16.5->aiida-graphql)\n  Downloading uvicorn-0.9.0.tar.gz (24 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nERROR: Cannot install aiida-graphql because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida 1.0.0 depends on aiida-core==1.0\n    aiida 1.0.0b6 depends on aiida-core==1.0.0b6\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W020'>W020</a>: Unable to read wheel file from PyPI release: <pre>No entry_points.txt found in wheel</pre>",
@@ -15266,7 +15264,7 @@
           "gmx_solvate": "aiida_gromacs.cli.solvate:cli"
         }
       },
-      "commits_count": 199,
+      "commits_count": 174,
       "development_status": "stable",
       "errors": [],
       "warnings": [
@@ -16367,7 +16365,7 @@
       "package_name": "aiida_kkr",
       "hosted_on": "github.com",
       "metadata": {
-        "release_date": "2023-11-13",
+        "release_date": "2024-11-21",
         "description": "AiiDA plugin for the JuKKR codes",
         "author_email": "Philipp Ruessmann <p.ruessmann@fz-juelich.de>, Jens Broeder <j.broeder@fz-juelich.de>, Fabian Bertoldo <f.bertoldo@fz-juelich.de>",
         "classifiers": [
@@ -16384,7 +16382,7 @@
           "Programming Language :: Python :: 3.9",
           "Topic :: Scientific/Engineering :: Physics"
         ],
-        "version": "2.1.0"
+        "version": "2.2.1"
       },
       "aiida_version": ">=2.0.0,<3.0.0",
       "entry_points": {
@@ -16603,7 +16601,7 @@
                   "name": "initial_noco_angles",
                   "required": false,
                   "valid_types": "Dict, NoneType",
-                  "info": "\nInitial non-collinear angles for the magnetic moments of the impurities. These values will be written into the `kkrflex_angle` input file of KKRimp.\nThe Dict node should be of the form\n    initial_noco_angles = Dict(dict={\n        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)\n        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)\n        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)\n    })\n    Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.\n"
+                  "info": "\nInitial non-collinear angles for the magnetic moments of the impurities. These values will be written into the `kkrflex_angle` input file of KKRimp.\nThe Dict node should be of the form\n    initial_noco_angles = Dict({\n        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)\n        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)\n        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)\n    })\n\nNote: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.\n"
                 },
                 {
                   "name": "metadata",
@@ -16635,11 +16633,17 @@
                   "valid_types": "RemoteData, NoneType",
                   "info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
                 },
+                {
+                  "name": "rimpshift",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "\nShift for atoms in the impurity cluster used in U-transformation.\n\nThe Dict node should be of the form\n    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})\nwhere the shifts are given in atomic units (i.e. the internal KKR units).\n\nNote: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.\n"
+                },
                 {
                   "name": "settings_LDAU",
                   "required": false,
                   "valid_types": "Dict, NoneType",
-                  "info": "\nSettings for running a LDA+U calculation. The Dict node should be of the form\n    settings_LDAU = Dict(dict={'iatom=0':{\n        'L': 3,         # l-block which gets U correction (1: p, 2: d, 3: f-electrons)\n        'U': 7.,        # U value in eV\n        'J': 0.75,      # J value in eV\n        'Eref_EF': 0.,  # reference energy in eV relative to the Fermi energy. This is the energy where the projector wavefunctions are calculated (should be close in energy where the states that are shifted lie (e.g. for Eu use the Fermi energy))\n    }})\n    Note: you can add multiple entries like the one for iatom==0 in this example. The atom index refers to the corresponding atom in the impurity cluster.\n"
+                  "info": "\nSettings for running a LDA+U calculation. The Dict node should be of the form\n    settings_LDAU = Dict({'iatom=0':{\n        'L': 3,         # l-block which gets U correction (1: p, 2: d, 3: f-electrons)\n        'U': 7.,        # U value in eV\n        'J': 0.75,      # J value in eV\n        'Eref_EF': 0.,  # reference energy in eV relative to the Fermi energy. This is the energy where the projector wavefunctions are calculated (should be close in energy where the states that are shifted lie (e.g. for Eu use the Fermi energy))\n    }})\n\nNote: you can add multiple entries like the one for iatom==0 in this example. The atom index refers to the corresponding atom in the impurity cluster.\n"
                 }
               ],
               "outputs": [
@@ -17097,6 +17101,12 @@
                   "valid_types": "RemoteData, NoneType",
                   "info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
                 },
+                {
+                  "name": "shapefun_overwrite",
+                  "required": false,
+                  "valid_types": "SinglefileData, NoneType",
+                  "info": "Use a node that specifies the shapefun which is used instead of the voronoi output"
+                },
                 {
                   "name": "structure",
                   "required": false,
@@ -17195,6 +17205,212 @@
           "kkr.voroparser": "aiida_kkr.parsers.voro:VoronoiParser"
         },
         "aiida.workflows": {
+          "kkr.STM": {
+            "description": [
+              "Workchain for the Simulation of a (superconducting) STM tip around a magnetic impurity.",
+              "    The workchain uses the (converged) impurity calculation of a host system and combines them",
+              "    with vacuum sites in positions",
+              "",
+              "    inputs::",
+              "        :param options: (Dict), computer options",
+              "        :param tip_position: (Dict), specify the position of the STM tip",
+              "        :param impurity_info: (Dict), information about the impurity cluster",
+              "        :param host_calc: (RemoteData), information about the host structure of the sample",
+              "        :param wf_parameters: (Dict), parameters that are used to run the workflow",
+              "        :param kkr: (Code), KKR host code for the writing out kkrflex files",
+              "        :param kkrimp: (Code), KKR impurity code for the normal state impurity scf and BdG impurity DOS calculation",
+              "        :param gf_writeout.params_kkr_overwrite (Dict), overwrite parameters for the GF calculation",
+              "        :param kkr_imp_sub.params_kkr_overwrite (Dict), overwrite parameters for the impurity calculation",
+              "",
+              "     returns::",
+              "",
+              "        :return workflow_info: (Dict), Information of workflow results",
+              "                            like success, last result node, list with convergence behavior",
+              "        :return STM_dos_data: (XYData), Returns the plot of the lmDOS of the calculation",
+              "        :retrun STM_lmdos_data: (XYData), Returns the interpolated lmDOS of the calculation"
+            ],
+            "spec": {
+              "inputs": [
+                {
+                  "name": "BdG",
+                  "required": true,
+                  "valid_types": "Data",
+                  "info": ""
+                },
+                {
+                  "name": "gf_writeout",
+                  "required": true,
+                  "valid_types": "Data",
+                  "info": ""
+                },
+                {
+                  "name": "host_remote",
+                  "required": true,
+                  "valid_types": "RemoteData",
+                  "info": "Remote Data containing the remote folder from the outputs of the host calculation"
+                },
+                {
+                  "name": "imp_info",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": "Information of the impurity like position in the unit cell, screening cluster, atom type."
+                },
+                {
+                  "name": "imp_potential_node",
+                  "required": true,
+                  "valid_types": "SinglefileData",
+                  "info": "Impurity potential node"
+                },
+                {
+                  "name": "kkrimp",
+                  "required": true,
+                  "valid_types": "Code",
+                  "info": "KKRimp code, always needed."
+                },
+                {
+                  "name": "host_calc",
+                  "required": false,
+                  "valid_types": "RemoteData, NoneType",
+                  "info": "The information about the clean host structure is required in order to continue the clusterInside a bigger host structure with empty sites."
+                },
+                {
+                  "name": "initial_noco_angles",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "\nInitial non-collinear angles for the magnetic moments of the impurities. These values will be written into the `kkrflex_angle` input file of KKRimp.\nThe Dict node should be of the form\n    initial_noco_angles = Dict({\n        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)\n        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)\n        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)\n    })\n\nNote: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.\n"
+                },
+                {
+                  "name": "kkr",
+                  "required": false,
+                  "valid_types": "Code, NoneType",
+                  "info": "KKRhost code, needed if gf_dos_remote is not given."
+                },
+                {
+                  "name": "kkrflex_files",
+                  "required": false,
+                  "valid_types": "RemoteData, NoneType",
+                  "info": "with this input we can directly load the gf_dos files without calculating them"
+                },
+                {
+                  "name": "metadata",
+                  "required": false,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "options",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "Computer options (resources, quene name, etc.)."
+                },
+                {
+                  "name": "remote_data",
+                  "required": false,
+                  "valid_types": "RemoteData, NoneType",
+                  "info": "Remote data from a converged kkr calculation, required for the gf writeout step"
+                },
+                {
+                  "name": "rimpshift",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "\nShift for atoms in the impurity cluster used in U-transformation.\n\nThe Dict node should be of the form\n    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})\nwhere the shifts are given in atomic units (i.e. the internal KKR units).\n\nNote: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.\n"
+                },
+                {
+                  "name": "tip_position",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "How many sites will be scanned in the da and db direction (Bravais Lattice). And the layer that is being scanned."
+                },
+                {
+                  "name": "wf_parameters",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "Workflow parameter (see `kkr_dos_wc.get_wf_defaults()`)."
+                }
+              ],
+              "outputs": [
+                {
+                  "name": "STM_dos_data",
+                  "required": true,
+                  "valid_types": "XyData",
+                  "info": ""
+                },
+                {
+                  "name": "STM_dos_data_lmdos",
+                  "required": true,
+                  "valid_types": "XyData",
+                  "info": ""
+                },
+                {
+                  "name": "combined_imp_info",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": ""
+                },
+                {
+                  "name": "combined_imp_potential",
+                  "required": true,
+                  "valid_types": "SinglefileData",
+                  "info": ""
+                },
+                {
+                  "name": "kkrflexfiles",
+                  "required": true,
+                  "valid_types": "RemoteData",
+                  "info": ""
+                },
+                {
+                  "name": "tip_position",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": ""
+                }
+              ],
+              "exit_codes": [
+                {
+                  "status": 1,
+                  "message": "The process has failed with an unspecified error."
+                },
+                {
+                  "status": 2,
+                  "message": "The process failed with legacy failure mode."
+                },
+                {
+                  "status": 10,
+                  "message": "The process returned an invalid output."
+                },
+                {
+                  "status": 11,
+                  "message": "The process did not register a required output."
+                },
+                {
+                  "status": 100,
+                  "message": "The position provided for the STM probe are incorrect"
+                },
+                {
+                  "status": 101,
+                  "message": "The node provided for the impurity info is not valid"
+                },
+                {
+                  "status": 102,
+                  "message": "No impurity node has been given in the intput"
+                },
+                {
+                  "status": 103,
+                  "message": "No impurity info has been given in the input"
+                },
+                {
+                  "status": 104,
+                  "message": "Neither the kkrflex files nor the KKR builder have been given.\nPlease provide already converged kkrflex files, or the kkr builder to evaluate them"
+                },
+                {
+                  "status": 201,
+                  "message": "A step in the kkr_imp_dos workflow has failed"
+                }
+              ]
+            },
+            "class": "aiida_kkr.workflows.kkr_STM:kkr_STM_wc"
+          },
           "kkr.bs": {
             "description": [
               "Workchain for BandStructure calculation, starting from RemoteFolderData of the previous converged KKR calculation remote folder data",
@@ -17230,7 +17446,7 @@
                   "name": "remote_data",
                   "required": true,
                   "valid_types": "RemoteData",
-                  "info": "Parent folder of previoously converged KkrCalculation"
+                  "info": "Parent folder of previously converged KkrCalculation"
                 },
                 {
                   "name": "description",
@@ -17354,6 +17570,193 @@
             },
             "class": "aiida_kkr.workflows.bs:kkr_bs_wc"
           },
+          "kkr.combine_imp": {
+            "description": [
+              "Workchain that combines 2 converged single-impurity calculations to a bigger impurity,",
+              "    reusing the preconverged potentials. This is useful, for example, to study co-doping.",
+              "",
+              "   Inputs:",
+              "    :param impurity1_output_node:(Dict), required, output node from singel impurity wc, and should be one of the",
+              "                                 following:",
+              "                                 * for `kkr_imp_wc`: single_imp_worlfow.outputs.workflow_info",
+              "                                 * for `kkr_imp_sub_wc`: single_imp_worlfow.outputs.workflow_info",
+              "                                 * for `KkrimpCalculation`: single_imp_worlfow.outputs.output_parameters",
+              "",
+              "    :param impurity2_output_node:(Dict), required, output node from second singel impurity wc, and should be one of",
+              "                                 the following:",
+              "                                 * for `kkr_imp_wc`: single_imp_worlfow.outputs.workflow_info",
+              "                                 * for `kkr_imp_sub_wc`: single_imp_worlfow.outputs.workflow_info",
+              "                                 * for `KkrimpCalculation`: single_imp_worlfow.outputs.output_parameters",
+              "    :offset_imp2:(Dict), required, offset of the second impurity with respect to the first impurity position.",
+              "                 e.g. {'index:0 or 1}, the replacement by the second impurity will take place at the same cell",
+              "                        or at the next nearest cell respectively.",
+              "",
+              "    :param scf.kkrimp: (Code), mandatory, KKRimp code needed to submit kkr_imp_wc",
+              "    :param scf.wf_parameters: (Dict), optional, KKRimp code needed to submit kkr_imp_sub_wc",
+              "    :param scf.options: (Dict), optional, computer options for kkr_imp_sub_wc",
+              "",
+              "    :param host_gf.kkr: (Code), optional, KKR code for submit kkr_flex_wc, needed if remote_data_gf is not given",
+              "    :param host_gf.options: (Dict), optional, computer options for kkr_flex_wc",
+              "    :param host_gf.params_kkr_overwrite: (Dict), optional, needed for kkr calculation for GF writeout",
+              "",
+              "    :param wf_parameters_overwrite: (Dict), optional, specifications for wf_parameters of kkr_imp_sub_wc as well",
+              "                                  as well as wf_parameters of kkr_flex_wc.",
+              "    :param gf_host_remote: (RemoteData), optional, remote folder of a previous kkrflex writeout step",
+              "                          calculations containing the flexfiles and will be used for combine host GF.",
+              "",
+              "   Returns:",
+              "    :return workflow_info: (Dict), Information of workflow results",
+              "    :return last_calc_output_parameters: (Dict), link to output parameters of the last called calculation of the",
+              "                                        scf kkr_imp_sub_wc.",
+              "    :return last_potential: (SingleFileData) link to last output potential of scf kkr_imp_sub_wc step.",
+              "    :return last_calc_remote: (RemoteData) link to remote data of last called calculation of the scf step.",
+              "    :return remote_data_gf: (RemoteData) link to GF_host_remote of outputs of kkr_flex_wc e.g. gf_writeou",
+              "                           step (only present of host GF was generated here).",
+              "    :return JijData: (ArrayData) Consists magnetic interaction data among the magnetic impurity atoms,",
+              "                    such as vector distance(rx, ry, rz) between atoms, spin interaction magnetude J,",
+              "                    Dzyaloshinskii-Moriya vector magnitude, and Dzyaloshinskii-Moriya vector component(Dx, Dy, Dz)",
+              "    :return JijInfo :(Dict) Consists description about the JijData."
+            ],
+            "spec": {
+              "inputs": [
+                {
+                  "name": "impurity1_output_node",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": "\nOutput node of a single impurity calculation. This can be the output of either the `kkr_imp_wc`, `kkr_imp_sub_wc`\nworkflows or of an `KkrimpCalculation`.\n\nUse these output Dict nodes:\n  * for `kkr_imp_wc`: single_imp_workfow.outputs.workflow_info\n  * for `kkr_imp_sub_wc`: single_imp_workfow.outputs.workflow_info\n  * for `KkrimpCalculation`: single_imp_workfow.outputs.output_parameters\n"
+                },
+                {
+                  "name": "impurity2_output_node",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": "Output node of second single impurity calculation. See help string of `impurity1_output_node` for more details."
+                },
+                {
+                  "name": "offset_imp2",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": "Offset of the secon impurity with respect to the first impurity.\nCan be given either via the 'vector' or the 'index' keys in the dictionary.\nThe 'vector' option allows to give the offset vector in cartesian units and\nthe 'index' option allows to five the offset vector in units of the lattice\nvectors of the host system's structure."
+                },
+                {
+                  "name": "scf",
+                  "required": true,
+                  "valid_types": "Data",
+                  "info": ""
+                },
+                {
+                  "name": "gf_host_remote",
+                  "required": false,
+                  "valid_types": "RemoteData, NoneType",
+                  "info": "RemoteData node of pre-calculated host Green function (i.e. with kkr_flex_wc).\nIf given then the writeout step of the host GF is omitted."
+                },
+                {
+                  "name": "host_gf",
+                  "required": false,
+                  "valid_types": "Data",
+                  "info": ""
+                },
+                {
+                  "name": "metadata",
+                  "required": false,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "wf_parameters_overwrite",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "To add or edit wf_parameters in scf namespace and add run optioins, if needed"
+                }
+              ],
+              "outputs": [
+                {
+                  "name": "last_calc_output_parameters",
+                  "required": true,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "last_calc_remote",
+                  "required": true,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "last_potential",
+                  "required": true,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "workflow_info",
+                  "required": true,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "JijData",
+                  "required": false,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "JijInfo",
+                  "required": false,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "remote_data_gf",
+                  "required": false,
+                  "valid_types": "",
+                  "info": ""
+                }
+              ],
+              "exit_codes": [
+                {
+                  "status": 1,
+                  "message": "The process has failed with an unspecified error."
+                },
+                {
+                  "status": 2,
+                  "message": "The process failed with legacy failure mode."
+                },
+                {
+                  "status": 10,
+                  "message": "The process returned an invalid output."
+                },
+                {
+                  "status": 11,
+                  "message": "The process did not register a required output."
+                },
+                {
+                  "status": 700,
+                  "message": "The writeout of the host GF failed"
+                },
+                {
+                  "status": 800,
+                  "message": "Impurity input is not a single impurity calculation."
+                },
+                {
+                  "status": 850,
+                  "message": "i_neighbor_inplane needs to be positive and bigger than 0 for in-plane neighbors"
+                },
+                {
+                  "status": 900,
+                  "message": "Host structures of impurity 1 and impurity 2 are not identical!"
+                },
+                {
+                  "status": 950,
+                  "message": "The impurity calculations have different NSPIN values"
+                },
+                {
+                  "status": 999,
+                  "message": "ERROR: take a look"
+                }
+              ]
+            },
+            "class": "aiida_kkr.workflows._combine_imps:combine_imps_wc"
+          },
           "kkr.decimation": {
             "description": [
               "Workchain a decimation calculation with KKR starting from a thick slab (center potential should be bulk-like).",
@@ -17416,6 +17819,12 @@
                   "valid_types": "Dict, NoneType",
                   "info": "If given overwrites KKR parameters starting from slab params (can be used to run DOS for instance)."
                 },
+                {
+                  "name": "calc_parameters_decimate",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "Overwrite calculation parameters in the decimation step"
+                },
                 {
                   "name": "kpoints",
                   "required": false,
@@ -17434,6 +17843,24 @@
                   "valid_types": "Dict, NoneType",
                   "info": "Computer options used in the deicmation step (voronoi and deci-out steps run serially but use the walltime given here)."
                 },
+                {
+                  "name": "options_deci_out",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "Computer options used in the deci-out step (createion of decifile, if not provided, this step will run in serial)."
+                },
+                {
+                  "name": "shapefun_deci_overwrite",
+                  "required": false,
+                  "valid_types": "SinglefileData, NoneType",
+                  "info": "Use a node that specifies the shapefun which is used instead of the voronoi output for the decimation step"
+                },
+                {
+                  "name": "shapefun_substrate_overwrite",
+                  "required": false,
+                  "valid_types": "SinglefileData, NoneType",
+                  "info": "Use a node that specifies the shapefun which is used instead of the voronoi output for the deci-out step"
+                },
                 {
                   "name": "voronoi",
                   "required": false,
@@ -18134,8 +18561,8 @@
               "        :param kkr: (Code), KKR host code for the writing out kkrflex files",
               "        :param kkrimp: (Code), KKR impurity code for the normal state impurity scf and BdG impurity DOS calculation",
               "        :param BdG_settings: (Dict), set BdG parameters",
-              "",
-              "        :param imp_scf.startpot: (SinglefileData), converged impurity potential, skips the impurity scf calculation if provided",
+              "        :param imp_scf.startpot: (SinglefileData), pre-converged impurity potential used to start the impurity scf calculation",
+              "        :param imp_scf.converged_potential: (SinglefileData), converged impurity potential, skips the impurity scf calculation if provided",
               "        :param imp_scf.wf_parameters: (Dict), parameters for the kkr impurity scf",
               "        :param imp_scf.gf_writeout.params_kkr_overwrite: (Dict), set some input parameters of the KKR calculation for the GF writeout step of impurity scf workchain",
               "        :param imp_scf.gf_writeout.options: (Dict), computer settings",
@@ -18247,6 +18674,18 @@
                   "valid_types": "XyData",
                   "info": ""
                 },
+                {
+                  "name": "dos_data_lm",
+                  "required": false,
+                  "valid_types": "XyData",
+                  "info": ""
+                },
+                {
+                  "name": "dos_data_lm_interpol",
+                  "required": false,
+                  "valid_types": "XyData",
+                  "info": ""
+                },
                 {
                   "name": "gf_host_BdG",
                   "required": false,
@@ -18367,7 +18806,7 @@
                   "name": "initial_noco_angles",
                   "required": false,
                   "valid_types": "Dict, NoneType",
-                  "info": "\nInitial non-collinear angles for the magnetic moments of the impurities. These values will be written into the `kkrflex_angle` input file of KKRimp.\nThe Dict node should be of the form\n    initial_noco_angles = Dict(dict={\n        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)\n        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)\n        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)\n    })\n    Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.\n"
+                  "info": "\nInitial non-collinear angles for the magnetic moments of the impurities. These values will be written into the `kkrflex_angle` input file of KKRimp.\nThe Dict node should be of the form\n    initial_noco_angles = Dict({\n        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)\n        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)\n        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)\n    })\n\nNote: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.\n"
                 },
                 {
                   "name": "kkr",
@@ -18399,6 +18838,12 @@
                   "valid_types": "Dict, NoneType",
                   "info": "Set some input parameters of the KKR calculation."
                 },
+                {
+                  "name": "rimpshift",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "\nShift for atoms in the impurity cluster used in U-transformation.\n\nThe Dict node should be of the form\n    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})\nwhere the shifts are given in atomic units (i.e. the internal KKR units).\n\nNote: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.\n"
+                },
                 {
                   "name": "settings_LDAU",
                   "required": false,
@@ -18419,12 +18864,6 @@
                   "valid_types": "XyData",
                   "info": ""
                 },
-                {
-                  "name": "dos_data_interpol",
-                  "required": true,
-                  "valid_types": "XyData",
-                  "info": ""
-                },
                 {
                   "name": "last_calc_info",
                   "required": true,
@@ -18443,6 +18882,12 @@
                   "valid_types": "Dict",
                   "info": ""
                 },
+                {
+                  "name": "dos_data_interpol",
+                  "required": false,
+                  "valid_types": "XyData",
+                  "info": ""
+                },
                 {
                   "name": "dos_data_interpol_lm",
                   "required": false,
@@ -18458,7 +18903,7 @@
                 {
                   "name": "gf_dos_remote",
                   "required": false,
-                  "valid_types": "XyData",
+                  "valid_types": "RemoteData",
                   "info": "RemoteData node of the computed host GF."
                 }
               ],
@@ -18555,7 +19000,7 @@
                   "name": "initial_noco_angles",
                   "required": false,
                   "valid_types": "Dict, NoneType",
-                  "info": "\nInitial non-collinear angles for the magnetic moments of the impurities. These values will be written into the `kkrflex_angle` input file of KKRimp.\nThe Dict node should be of the form\n    initial_noco_angles = Dict(dict={\n        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)\n        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)\n        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)\n    })\n    Note: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.\n"
+                  "info": "\nInitial non-collinear angles for the magnetic moments of the impurities. These values will be written into the `kkrflex_angle` input file of KKRimp.\nThe Dict node should be of the form\n    initial_noco_angles = Dict({\n        'theta': [theta_at1, theta_at2, ..., theta_atN], # list theta values in degrees (0..180)\n        'phi': [phi_at1, phi_at2, ..., phi_atN],         # list phi values in degrees (0..360)\n        'fix_dir': [True, False, ..., True/False],       # list of booleans indicating of the direction of the magentic moment should be fixed or is allowed to be updated (True means keep the direction of the magnetic moment fixed)\n    })\n\nNote: The length of the theta, phi and fix_dir lists have to be equal to the number of atoms in the impurity cluster.\n"
                 },
                 {
                   "name": "kkrimp_remote",
@@ -18593,6 +19038,12 @@
                   "valid_types": "RemoteData, NoneType",
                   "info": ""
                 },
+                {
+                  "name": "rimpshift",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "\nShift for atoms in the impurity cluster used in U-transformation.\n\nThe Dict node should be of the form\n    rimpshift = Dict({'shifts': [[0., 0., 0.], ... ]})\nwhere the shifts are given in atomic units (i.e. the internal KKR units).\n\nNote: The length of the 'shifts' attribute should be an array with three numbers indicating the shift for each atom in the impurity cluster.\n"
+                },
                 {
                   "name": "settings_LDAU",
                   "required": false,
@@ -18875,6 +19326,12 @@
                   "valid_types": "Dict, NoneType",
                   "info": "\n            Computer settings used by the calculations in the workflow\n            (see also help string of wf_parameters).\n            "
                 },
+                {
+                  "name": "params_kkr_overwrite",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "Set some input parameters of the KKR calculation."
+                },
                 {
                   "name": "remote_data",
                   "required": false,
@@ -19213,7 +19670,7 @@
           "aiida-kkr": "aiida_kkr.cmdline:cmd_root"
         }
       },
-      "commits_count": 2,
+      "commits_count": 86,
       "errors": [],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (beta) does not match development_status in metadata (stable)",
@@ -19238,7 +19695,7 @@
         {
           "colorclass": "green",
           "text": "Workflows",
-          "count": 12
+          "count": 14
         },
         {
           "colorclass": "purple",
@@ -20104,7 +20561,7 @@
       },
       "commits_count": 0,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-lsmo<pre>Collecting git+https://github.com/lsmo-epfl/aiida-lsmo\n  Cloning https://github.com/lsmo-epfl/aiida-lsmo to /tmp/pip-req-build-ip9_sj3a\n  Running command git clone --filter=blob:none --quiet https://github.com/lsmo-epfl/aiida-lsmo /tmp/pip-req-build-ip9_sj3a\n  Resolved https://github.com/lsmo-epfl/aiida-lsmo to commit 6bf08fa42e545dadf889ea8095d7fcdd8d1be15c\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-lsmo to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-lsmo==1.0.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-lsmo 1.0.0 depends on aiida-core~=1.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-lsmo<pre>Collecting git+https://github.com/lsmo-epfl/aiida-lsmo\n  Cloning https://github.com/lsmo-epfl/aiida-lsmo to /tmp/pip-req-build-iparb1zd\n  Running command git clone --filter=blob:none --quiet https://github.com/lsmo-epfl/aiida-lsmo /tmp/pip-req-build-iparb1zd\n  Resolved https://github.com/lsmo-epfl/aiida-lsmo to commit 6bf08fa42e545dadf889ea8095d7fcdd8d1be15c\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-lsmo to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-lsmo==1.0.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-lsmo 1.0.0 depends on aiida-core~=1.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'",
@@ -20168,7 +20625,7 @@
       },
       "commits_count": 0,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-metavo-scheduler<pre>Collecting git+https://github.com/pzarabadip/aiida-metavo-scheduler\n  Cloning https://github.com/pzarabadip/aiida-metavo-scheduler to /tmp/pip-req-build-r6kt1dc2\n  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-metavo-scheduler /tmp/pip-req-build-r6kt1dc2\n  Resolved https://github.com/pzarabadip/aiida-metavo-scheduler to commit 955697497641ca13e997431a8e925df6ec3a9eea\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-metavo-scheduler to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-metavo-scheduler==1.0.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-metavo-scheduler 1.0.0 depends on aiida_core<1.6 and >=1.0.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-metavo-scheduler<pre>Collecting git+https://github.com/pzarabadip/aiida-metavo-scheduler\n  Cloning https://github.com/pzarabadip/aiida-metavo-scheduler to /tmp/pip-req-build-6weda3v3\n  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-metavo-scheduler /tmp/pip-req-build-6weda3v3\n  Resolved https://github.com/pzarabadip/aiida-metavo-scheduler to commit 955697497641ca13e997431a8e925df6ec3a9eea\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-metavo-scheduler to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-metavo-scheduler==1.0.0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-metavo-scheduler 1.0.0 depends on aiida_core<1.6 and >=1.0.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.",
@@ -21033,7 +21490,7 @@
           "mlip.train_parser": "aiida_mlip.parsers.train_parser:TrainParser"
         }
       },
-      "commits_count": 65,
+      "commits_count": 70,
       "development_status": "stable",
       "errors": [],
       "warnings": [],
@@ -21095,7 +21552,7 @@
       },
       "commits_count": 4,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-mpds<pre>Collecting git+https://github.com/mpds-io/mpds-aiida\n  Cloning https://github.com/mpds-io/mpds-aiida to /tmp/pip-req-build-l8g_p3pr\n  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-aiida /tmp/pip-req-build-l8g_p3pr\n  Resolved https://github.com/mpds-io/mpds-aiida to commit b4ab96db1472969e89159b2b2d76a9836b99c94a\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs (from mpds-aiida==0.10.1)\n  Cloning https://github.com/mpds-io/mpds-ml-labs to /tmp/pip-install-dh9shj02/mpds-ml-labs_0e6341e9bf914c84a6f8bdca9c2ae00b\n  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-ml-labs /tmp/pip-install-dh9shj02/mpds-ml-labs_0e6341e9bf914c84a6f8bdca9c2ae00b\n  Resolved https://github.com/mpds-io/mpds-ml-labs to commit 46b15d3fb27a1ca3389d9fbe44b9061740291bc7\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft (from mpds-aiida==0.10.1)\n  Cloning https://github.com/tilde-lab/aiida-crystal-dft to /tmp/pip-install-dh9shj02/aiida-crystal-dft_7891599d71944ac3b6a5cdc05423b404\n  Running command git clone --filter=blob:none --quiet https://github.com/tilde-lab/aiida-crystal-dft /tmp/pip-install-dh9shj02/aiida-crystal-dft_7891599d71944ac3b6a5cdc05423b404\n  Resolved https://github.com/tilde-lab/aiida-crystal-dft to commit dfa54170debe4be80c9fc8983e826af46afe5916\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nCollecting reentry>=1.3.1 (from mpds-aiida==0.10.1)\n  Using cached reentry-1.3.3-py3-none-any.whl.metadata (10 kB)\nRequirement already satisfied: six>=1.16.0 in /opt/conda/lib/python3.10/site-packages (from mpds-aiida==0.10.1) (1.16.0)\nRequirement already satisfied: numpy>=1.17.5 in /opt/conda/lib/python3.10/site-packages (from mpds-aiida==0.10.1) (1.26.4)\nCollecting ase>=3.19 (from mpds-aiida==0.10.1)\n  Downloading ase-3.23.0-py3-none-any.whl.metadata (3.8 kB)\nCollecting yascheduler>=1.0.12 (from mpds-aiida==0.10.1)\n  Downloading yascheduler-1.2.0-py3-none-any.whl.metadata (12 kB)\nCollecting scipy>=1.6.0 (from ase>=3.19->mpds-aiida==0.10.1)\n  Downloading scipy-1.14.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (60 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 60.8/60.8 kB 5.1 MB/s eta 0:00:00\nCollecting matplotlib>=3.3.4 (from ase>=3.19->mpds-aiida==0.10.1)\n  Downloading matplotlib-3.9.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (11 kB)\nRequirement already satisfied: setuptools>=36.2 in /opt/conda/lib/python3.10/site-packages (from reentry>=1.3.1->mpds-aiida==0.10.1) (70.0.0)\nRequirement already satisfied: click in /opt/conda/lib/python3.10/site-packages (from reentry>=1.3.1->mpds-aiida==0.10.1) (8.1.7)\nCollecting aiohttp~=3.8 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading aiohttp-3.11.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (7.7 kB)\nCollecting asyncssh~=2.11 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading asyncssh-2.18.0-py3-none-any.whl.metadata (9.9 kB)\nCollecting asyncstdlib~=3.10 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading asyncstdlib-3.13.0-py3-none-any.whl.metadata (3.7 kB)\nCollecting attrs~=21.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading attrs-21.4.0-py2.py3-none-any.whl.metadata (9.8 kB)\nCollecting azure-identity~=1.10.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_identity-1.10.0-py3-none-any.whl.metadata (54 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 54.5/54.5 kB 14.8 MB/s eta 0:00:00\nCollecting azure-mgmt-compute~=27.2.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_mgmt_compute-27.2.0-py3-none-any.whl.metadata (53 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 53.1/53.1 kB 14.5 MB/s eta 0:00:00\nCollecting azure-mgmt-network~=20.0.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_mgmt_network-20.0.0-py3-none-any.whl.metadata (63 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 63.9/63.9 kB 16.1 MB/s eta 0:00:00\nCollecting backoff~=2.1.2 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading backoff-2.1.2-py3-none-any.whl.metadata (13 kB)\nCollecting hcloud~=1.17 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading hcloud-1.35.0-py3-none-any.whl.metadata (4.9 kB)\nCollecting pg8000~=1.19 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading pg8000-1.31.2-py3-none-any.whl.metadata (74 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 74.7/74.7 kB 18.2 MB/s eta 0:00:00\nCollecting python-daemon~=2.3 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading python_daemon-2.3.2-py3-none-any.whl.metadata (2.0 kB)\nRequirement already satisfied: typing-extensions>=4.2.0 in /opt/conda/lib/python3.10/site-packages (from yascheduler>=1.0.12->mpds-aiida==0.10.1) (4.12.1)\nCollecting upcloud_api~=2.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading upcloud_api-2.6.0-py3-none-any.whl.metadata (7.8 kB)\nRequirement already satisfied: aiida-core>=2.0.2 in /opt/conda/lib/python3.10/site-packages (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.5.2)\nCollecting pycrystal>=1.0.10 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pycrystal-1.0.16.tar.gz (28 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting mpds_client>=0.24 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading mpds_client-0.24.tar.gz (9.7 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting pyparsing>2.3.1 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pyparsing-3.2.0-py3-none-any.whl.metadata (5.0 kB)\nCollecting spglib==2.0.2 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading spglib-2.0.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (1.3 kB)\nRequirement already satisfied: jinja2>=2.10 in /opt/conda/lib/python3.10/site-packages (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (3.1.4)\nCollecting jsonschema>=3.0.1 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading jsonschema-4.23.0-py3-none-any.whl.metadata (7.9 kB)\nRequirement already satisfied: packaging in /opt/conda/lib/python3.10/site-packages (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (24.0)\nCollecting pycodcif (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading pycodcif-3.0.1.tar.gz (79 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 79.6/79.6 kB 22.4 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting scikit-learn (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading scikit_learn-1.5.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (13 kB)\nCollecting imblearn (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading imblearn-0.0-py2.py3-none-any.whl.metadata (355 bytes)\nCollecting progressbar (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading progressbar-2.5.tar.gz (10 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nRequirement already satisfied: alembic~=1.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (1.13.1)\nRequirement already satisfied: archive-path~=0.4.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.4.2)\nRequirement already satisfied: aio-pika~=6.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (6.8.1)\nRequirement already satisfied: circus~=0.18.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.18.0)\nRequirement already satisfied: click-spinner~=0.1.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.1.10)\nRequirement already satisfied: disk-objectstore~=1.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (1.1.0)\nRequirement already satisfied: docstring-parser in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.16)\nRequirement already satisfied: graphviz~=0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.20.3)\nRequirement already satisfied: ipython>=7 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (8.25.0)\nRequirement already satisfied: jedi<0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.18.2)\nRequirement already satisfied: kiwipy~=0.7.7 in /opt/conda/lib/python3.10/site-packages (from kiwipy[rmq]~=0.7.7->aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.7.8)\nRequirement already satisfied: importlib-metadata~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (6.11.0)\nRequirement already satisfied: paramiko>=2.7.2,~=2.7 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.12.0)\nRequirement already satisfied: plumpy~=0.21.6 in /opt/conda/lib/python3.10/site-packages (from 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aiosignal-1.3.1-py3-none-any.whl.metadata (4.0 kB)\nCollecting frozenlist>=1.1.1 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading frozenlist-1.5.0-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (13 kB)\nRequirement already satisfied: multidict<7.0,>=4.5 in /opt/conda/lib/python3.10/site-packages (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1) (6.0.5)\nCollecting propcache>=0.2.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading propcache-0.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (7.7 kB)\nCollecting yarl<2.0,>=1.17.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading yarl-1.17.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (66 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 66.6/66.6 kB 18.1 MB/s eta 0:00:00\nCollecting async-timeout<6.0,>=4.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading async_timeout-5.0.1-py3-none-any.whl.metadata (5.1 kB)\nRequirement already satisfied: cryptography>=39.0 in /opt/conda/lib/python3.10/site-packages (from asyncssh~=2.11->yascheduler>=1.0.12->mpds-aiida==0.10.1) (42.0.8)\nCollecting azure-core<2.0.0,>=1.11.0 (from azure-identity~=1.10.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_core-1.32.0-py3-none-any.whl.metadata (39 kB)\nCollecting msal<2.0.0,>=1.12.0 (from azure-identity~=1.10.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading msal-1.31.1-py3-none-any.whl.metadata (11 kB)\nCollecting msal-extensions<2.0.0,>=0.3.0 (from azure-identity~=1.10.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading msal_extensions-1.2.0-py3-none-any.whl.metadata (7.6 kB)\nCollecting msrest>=0.6.21 (from azure-mgmt-compute~=27.2.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading msrest-0.7.1-py3-none-any.whl.metadata (21 kB)\nCollecting azure-common~=1.1 (from azure-mgmt-compute~=27.2.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_common-1.1.28-py2.py3-none-any.whl.metadata (5.0 kB)\nCollecting azure-mgmt-core<2.0.0,>=1.3.1 (from azure-mgmt-compute~=27.2.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_mgmt_core-1.5.0-py3-none-any.whl.metadata (4.3 kB)\nCollecting python-dateutil>=2.7.5 (from hcloud~=1.17->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading python_dateutil-2.9.0.post0-py2.py3-none-any.whl.metadata (8.4 kB)\nRequirement already satisfied: MarkupSafe>=2.0 in /opt/conda/lib/python3.10/site-packages (from jinja2>=2.10->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.1.5)\nINFO: pip is looking at multiple versions of jsonschema to determine which version is compatible with other requirements. This could take a while.\nCollecting jsonschema>=3.0.1 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading jsonschema-4.22.0-py3-none-any.whl.metadata (8.2 kB)\n  Downloading jsonschema-4.21.1-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.21.0-py3-none-any.whl.metadata (8.0 kB)\n  Downloading jsonschema-4.20.0-py3-none-any.whl.metadata (8.1 kB)\n  Downloading jsonschema-4.19.2-py3-none-any.whl.metadata (7.9 kB)\n  Downloading jsonschema-4.19.1-py3-none-any.whl.metadata (7.9 kB)\n  Downloading jsonschema-4.19.0-py3-none-any.whl.metadata (8.2 kB)\nINFO: pip is still looking at multiple versions of jsonschema to determine which version is compatible with other requirements. This could take a while.\n  Downloading jsonschema-4.18.6-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.18.5-py3-none-any.whl.metadata (7.7 kB)\n  Downloading jsonschema-4.18.4-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.18.3-py3-none-any.whl.metadata (7.9 kB)\n  Downloading jsonschema-4.18.2-py3-none-any.whl.metadata (7.8 kB)\nINFO: This is taking longer than usual. You might need to provide the dependency resolver with stricter constraints to reduce runtime. See https://pip.pypa.io/warnings/backtracking for guidance. If you want to abort this run, press Ctrl + C.\n  Downloading jsonschema-4.18.1-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.18.0-py3-none-any.whl.metadata (10 kB)\n  Downloading jsonschema-4.17.3-py3-none-any.whl.metadata (7.9 kB)\nCollecting pyrsistent!=0.17.0,!=0.17.1,!=0.17.2,>=0.14.0 (from jsonschema>=3.0.1->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pyrsistent-0.20.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (27 kB)\nCollecting contourpy>=1.0.1 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading contourpy-1.3.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (5.4 kB)\nCollecting cycler>=0.10 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading cycler-0.12.1-py3-none-any.whl.metadata (3.8 kB)\nCollecting fonttools>=4.22.0 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading fonttools-4.55.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (164 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 164.5/164.5 kB 13.0 MB/s eta 0:00:00\nCollecting kiwisolver>=1.3.1 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading kiwisolver-1.4.7-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl.metadata (6.3 kB)\nCollecting pillow>=8 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading pillow-11.0.0-cp310-cp310-manylinux_2_28_x86_64.whl.metadata (9.1 kB)\nCollecting httplib2 (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading httplib2-0.22.0-py3-none-any.whl.metadata (2.6 kB)\nCollecting ujson (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading ujson-5.10.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (9.3 kB)\nCollecting pandas (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pandas-2.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (89 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 89.9/89.9 kB 26.3 MB/s eta 0:00:00\nCollecting jmespath (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading jmespath-1.0.1-py3-none-any.whl.metadata (7.6 kB)\nCollecting scramp>=1.4.5 (from pg8000~=1.19->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading scramp-1.4.5-py3-none-any.whl.metadata (19 kB)\nCollecting bs4 (from pycrystal>=1.0.10->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading bs4-0.0.2-py2.py3-none-any.whl.metadata (411 bytes)\nCollecting docutils (from python-daemon~=2.3->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading docutils-0.21.2-py3-none-any.whl.metadata (2.8 kB)\nCollecting lockfile>=0.10 (from python-daemon~=2.3->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading lockfile-0.12.2-py2.py3-none-any.whl.metadata (2.4 kB)\nCollecting imbalanced-learn (from imblearn->mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading imbalanced_learn-0.12.4-py3-none-any.whl.metadata (8.3 kB)\nCollecting joblib>=1.2.0 (from scikit-learn->mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading joblib-1.4.2-py3-none-any.whl.metadata (5.4 kB)\nCollecting threadpoolctl>=3.1.0 (from scikit-learn->mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading threadpoolctl-3.5.0-py3-none-any.whl.metadata (13 kB)\nRequirement already satisfied: aiormq<4,>=3.2.3 in /opt/conda/lib/python3.10/site-packages (from aio-pika~=6.6->aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (3.3.1)\nRequirement already satisfied: Mako in /opt/conda/lib/python3.10/site-packages (from alembic~=1.2->aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (1.3.5)\nRequirement already satisfied: pyzmq>=17.0 in /opt/conda/lib/python3.10/site-packages (from circus~=0.18.0->aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (26.0.3)\nRequirement already satisfied: tornado>=5.0.2 in /opt/conda/lib/python3.10/site-packages (from circus~=0.18.0->aiida-core>=2.0.2->aiida-crystal-dft@ 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117.7/117.7 kB 38.5 MB/s eta 0:00:00\nDownloading python_dateutil-2.9.0.post0-py2.py3-none-any.whl (229 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 229.9/229.9 kB 53.4 MB/s eta 0:00:00\nDownloading scramp-1.4.5-py3-none-any.whl (12 kB)\nDownloading threadpoolctl-3.5.0-py3-none-any.whl (18 kB)\nDownloading yarl-1.17.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (319 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 319.2/319.2 kB 60.0 MB/s eta 0:00:00\nDownloading bs4-0.0.2-py2.py3-none-any.whl (1.2 kB)\nDownloading docutils-0.21.2-py3-none-any.whl (587 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 587.4/587.4 kB 83.5 MB/s eta 0:00:00\nDownloading httplib2-0.22.0-py3-none-any.whl (96 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 96.9/96.9 kB 29.2 MB/s eta 0:00:00\nDownloading imbalanced_learn-0.12.4-py3-none-any.whl (258 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 258.3/258.3 kB 57.0 MB/s eta 0:00:00\nDownloading jmespath-1.0.1-py3-none-any.whl (20 kB)\nDownloading pandas-2.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (13.1 MB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 13.1/13.1 MB 120.0 MB/s eta 0:00:00\nDownloading ujson-5.10.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (53 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 53.6/53.6 kB 16.3 MB/s eta 0:00:00\nDownloading asn1crypto-1.5.1-py2.py3-none-any.whl (105 kB)\n   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\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 147.9/147.9 kB 44.5 MB/s eta 0:00:00\nDownloading oauthlib-3.2.2-py3-none-any.whl (151 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 151.7/151.7 kB 44.2 MB/s eta 0:00:00\nDownloading soupsieve-2.6-py3-none-any.whl (36 kB)\nBuilding wheels for collected packages: mpds-aiida, aiida-crystal-dft, mpds-ml-labs, mpds_client, pycrystal, progressbar, pycodcif\n  Building wheel for mpds-aiida (setup.py): started\n  Building wheel for mpds-aiida (setup.py): finished with status 'done'\n  Created wheel for mpds-aiida: filename=mpds_aiida-0.10.1-py3-none-any.whl size=26528 sha256=989f8917d6f09c85d92733f14dfa01bb1844d9539591e84cccea30671b95484b\n  Stored in directory: /tmp/pip-ephem-wheel-cache-jrv0d98q/wheels/78/53/54/1f9951ffdf9d9f80855f9b673b98a29c0fd5474eda71dda1dd\n  Building wheel for aiida-crystal-dft (pyproject.toml): started\n  Building wheel for aiida-crystal-dft (pyproject.toml): finished with status 'done'\n  Created wheel for aiida-crystal-dft: filename=aiida_crystal_dft-0.9.1-py3-none-any.whl size=615109 sha256=2389f93069e959809a5eab18c80be3349b76d51f0fb4cf7ec3d3bf937c0c7a16\n  Stored in directory: /tmp/pip-ephem-wheel-cache-jrv0d98q/wheels/a3/99/76/53856ab4749a880e808f4f2a1fa0f13576e6bef968abb3337c\n  Building wheel for mpds-ml-labs (setup.py): started\n  Building wheel for mpds-ml-labs (setup.py): finished with status 'done'\n  Created wheel for mpds-ml-labs: filename=mpds_ml_labs-0.0.7-py3-none-any.whl size=36850 sha256=b2e8542081b41d02a9aa48d62d9869faecdfd6d646e99e8fe24c3c8c284cc88c\n  Stored in directory: /tmp/pip-ephem-wheel-cache-jrv0d98q/wheels/4c/ed/d3/e721adc8f33103079f4f5fae1381741cd3f5a08d09cf18e59b\n  Building wheel for mpds_client (setup.py): started\n  Building wheel for mpds_client (setup.py): finished with status 'done'\n  Created wheel for mpds_client: filename=mpds_client-0.24-py3-none-any.whl size=9969 sha256=dc5c5c41577f50f58fa7e6f2fc5748b43bdedc336135f635318614617d788c1b\n  Stored in directory: /home/aiida/.cache/pip/wheels/ac/3b/35/86c36e5a6497d198803077160a5ef38ef680c3a20750d01cdb\n  Building wheel for pycrystal (setup.py): started\n  Building wheel for pycrystal (setup.py): finished with status 'done'\n  Created wheel for pycrystal: filename=pycrystal-1.0.16-py3-none-any.whl size=27471 sha256=d50e908e3fcb2bdac95d2a7e7e1eae592f6ae591a39a69ca84b40a111e6c1549\n  Stored in directory: /home/aiida/.cache/pip/wheels/bb/b8/bd/373832f07727578241660773b3994e17776c78ca6a241f3362\n  Building wheel for progressbar (setup.py): started\n  Building wheel for progressbar (setup.py): finished with status 'done'\n  Created wheel for progressbar: filename=progressbar-2.5-py3-none-any.whl size=12067 sha256=c147064450f531cdce09c6da9b1d579977b4f981edbe09b330f96d54b5d15d37\n  Stored in directory: /home/aiida/.cache/pip/wheels/cd/17/e5/765d1a3112ff3978f70223502f6047e06c43a24d7c5f8ff95b\n  Building wheel for pycodcif (setup.py): started\n  Building wheel for pycodcif (setup.py): finished with status 'error'\n  error: subprocess-exited-with-error\n  \n  \u00d7 python setup.py bdist_wheel did not run successfully.\n  \u2502 exit code: 1\n  \u2570\u2500> [8 lines of output]\n      running bdist_wheel\n      running build\n      running build_py\n      running build_ext\n      building 'pycodcif._pycodcif' extension\n      swigging pycodcif.i to pycodcif_wrap.c\n      swig -python -o pycodcif_wrap.c pycodcif.i\n      error: command 'swig' failed: No such file or directory\n      [end of output]\n  \n  note: This error originates from a subprocess, and is likely not a problem with pip.\n  ERROR: Failed building wheel for pycodcif\n  Running setup.py clean for pycodcif\nSuccessfully built mpds-aiida aiida-crystal-dft mpds-ml-labs mpds_client pycrystal progressbar\nFailed to build pycodcif\nERROR: Could not build wheels for pycodcif, which is required to install pyproject.toml-based projects\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-mpds<pre>Collecting git+https://github.com/mpds-io/mpds-aiida\n  Cloning https://github.com/mpds-io/mpds-aiida to /tmp/pip-req-build-j2a7nv78\n  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-aiida /tmp/pip-req-build-j2a7nv78\n  Resolved https://github.com/mpds-io/mpds-aiida to commit b4ab96db1472969e89159b2b2d76a9836b99c94a\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs (from mpds-aiida==0.10.1)\n  Cloning https://github.com/mpds-io/mpds-ml-labs to /tmp/pip-install-e4drx7hu/mpds-ml-labs_562b8b76f27b4a7e9d3d93918e7e06d4\n  Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/mpds-ml-labs /tmp/pip-install-e4drx7hu/mpds-ml-labs_562b8b76f27b4a7e9d3d93918e7e06d4\n  Resolved https://github.com/mpds-io/mpds-ml-labs to commit 46b15d3fb27a1ca3389d9fbe44b9061740291bc7\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft (from mpds-aiida==0.10.1)\n  Cloning https://github.com/tilde-lab/aiida-crystal-dft to /tmp/pip-install-e4drx7hu/aiida-crystal-dft_2ecb3dee3b8b46828e64934e60db5dad\n  Running command git clone --filter=blob:none --quiet https://github.com/tilde-lab/aiida-crystal-dft /tmp/pip-install-e4drx7hu/aiida-crystal-dft_2ecb3dee3b8b46828e64934e60db5dad\n  Resolved https://github.com/tilde-lab/aiida-crystal-dft to commit dfa54170debe4be80c9fc8983e826af46afe5916\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nCollecting reentry>=1.3.1 (from mpds-aiida==0.10.1)\n  Using cached reentry-1.3.3-py3-none-any.whl.metadata (10 kB)\nRequirement already satisfied: six>=1.16.0 in /opt/conda/lib/python3.10/site-packages (from mpds-aiida==0.10.1) (1.16.0)\nRequirement already satisfied: numpy>=1.17.5 in /opt/conda/lib/python3.10/site-packages (from mpds-aiida==0.10.1) (1.26.4)\nCollecting ase>=3.19 (from mpds-aiida==0.10.1)\n  Downloading ase-3.23.0-py3-none-any.whl.metadata (3.8 kB)\nCollecting yascheduler>=1.0.12 (from mpds-aiida==0.10.1)\n  Downloading yascheduler-1.2.0-py3-none-any.whl.metadata (12 kB)\nCollecting scipy>=1.6.0 (from ase>=3.19->mpds-aiida==0.10.1)\n  Downloading scipy-1.14.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (60 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 60.8/60.8 kB 3.7 MB/s eta 0:00:00\nCollecting matplotlib>=3.3.4 (from ase>=3.19->mpds-aiida==0.10.1)\n  Downloading matplotlib-3.9.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (11 kB)\nRequirement already satisfied: setuptools>=36.2 in /opt/conda/lib/python3.10/site-packages (from reentry>=1.3.1->mpds-aiida==0.10.1) (70.0.0)\nRequirement already satisfied: click in /opt/conda/lib/python3.10/site-packages (from reentry>=1.3.1->mpds-aiida==0.10.1) (8.1.7)\nCollecting aiohttp~=3.8 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading aiohttp-3.11.7-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (7.7 kB)\nCollecting asyncssh~=2.11 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading asyncssh-2.18.0-py3-none-any.whl.metadata (9.9 kB)\nCollecting asyncstdlib~=3.10 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading asyncstdlib-3.13.0-py3-none-any.whl.metadata (3.7 kB)\nCollecting attrs~=21.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading attrs-21.4.0-py2.py3-none-any.whl.metadata (9.8 kB)\nCollecting azure-identity~=1.10.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_identity-1.10.0-py3-none-any.whl.metadata (54 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 54.5/54.5 kB 18.2 MB/s eta 0:00:00\nCollecting azure-mgmt-compute~=27.2.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_mgmt_compute-27.2.0-py3-none-any.whl.metadata (53 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 53.1/53.1 kB 11.5 MB/s eta 0:00:00\nCollecting azure-mgmt-network~=20.0.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_mgmt_network-20.0.0-py3-none-any.whl.metadata (63 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 63.9/63.9 kB 15.4 MB/s eta 0:00:00\nCollecting backoff~=2.1.2 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading backoff-2.1.2-py3-none-any.whl.metadata (13 kB)\nCollecting hcloud~=1.17 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading hcloud-1.35.0-py3-none-any.whl.metadata (4.9 kB)\nCollecting pg8000~=1.19 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading pg8000-1.31.2-py3-none-any.whl.metadata (74 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 74.7/74.7 kB 16.8 MB/s eta 0:00:00\nCollecting python-daemon~=2.3 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading python_daemon-2.3.2-py3-none-any.whl.metadata (2.0 kB)\nRequirement already satisfied: typing-extensions>=4.2.0 in /opt/conda/lib/python3.10/site-packages (from yascheduler>=1.0.12->mpds-aiida==0.10.1) (4.12.1)\nCollecting upcloud_api~=2.0 (from yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading upcloud_api-2.6.0-py3-none-any.whl.metadata (7.8 kB)\nRequirement already satisfied: aiida-core>=2.0.2 in /opt/conda/lib/python3.10/site-packages (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.5.2)\nCollecting pycrystal>=1.0.10 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pycrystal-1.0.16.tar.gz (28 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting mpds_client>=0.24 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading mpds_client-0.24.tar.gz (9.7 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting pyparsing>2.3.1 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pyparsing-3.2.0-py3-none-any.whl.metadata (5.0 kB)\nCollecting spglib==2.0.2 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading spglib-2.0.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (1.3 kB)\nRequirement already satisfied: jinja2>=2.10 in /opt/conda/lib/python3.10/site-packages (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (3.1.4)\nCollecting jsonschema>=3.0.1 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading jsonschema-4.23.0-py3-none-any.whl.metadata (7.9 kB)\nRequirement already satisfied: packaging in /opt/conda/lib/python3.10/site-packages (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (24.0)\nCollecting pycodcif (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading pycodcif-3.0.1.tar.gz (79 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 79.6/79.6 kB 13.9 MB/s eta 0:00:00\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nCollecting scikit-learn (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading scikit_learn-1.5.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (13 kB)\nCollecting imblearn (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading imblearn-0.0-py2.py3-none-any.whl.metadata (355 bytes)\nCollecting progressbar (from mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading progressbar-2.5.tar.gz (10 kB)\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nRequirement already satisfied: alembic~=1.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (1.13.1)\nRequirement already satisfied: archive-path~=0.4.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.4.2)\nRequirement already satisfied: aio-pika~=6.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (6.8.1)\nRequirement already satisfied: circus~=0.18.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.18.0)\nRequirement already satisfied: click-spinner~=0.1.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.1.10)\nRequirement already satisfied: disk-objectstore~=1.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (1.1.0)\nRequirement already satisfied: docstring-parser in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.16)\nRequirement already satisfied: graphviz~=0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.20.3)\nRequirement already satisfied: ipython>=7 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (8.25.0)\nRequirement already satisfied: jedi<0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.18.2)\nRequirement already satisfied: kiwipy~=0.7.7 in /opt/conda/lib/python3.10/site-packages (from kiwipy[rmq]~=0.7.7->aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.7.8)\nRequirement already satisfied: importlib-metadata~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (6.11.0)\nRequirement already satisfied: paramiko>=2.7.2,~=2.7 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.12.0)\nRequirement already satisfied: plumpy~=0.21.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.21.10)\nRequirement already satisfied: pgsu~=0.2.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.2.4)\nRequirement already satisfied: psutil~=5.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (5.9.8)\nRequirement already satisfied: psycopg2-binary~=2.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.9.9)\nRequirement already satisfied: pydantic~=2.4 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.7.3)\nRequirement already satisfied: pytz~=2021.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2021.3)\nRequirement already satisfied: pyyaml~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (6.0.1)\nRequirement already satisfied: requests~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.32.3)\nRequirement already satisfied: sqlalchemy~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (2.0.30)\nRequirement already satisfied: tabulate~=0.8.5 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.8.10)\nRequirement already satisfied: tqdm~=4.45 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (4.66.4)\nRequirement already satisfied: upf_to_json~=0.9.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (0.9.5)\nRequirement already satisfied: wrapt~=1.11 in /opt/conda/lib/python3.10/site-packages (from aiida-core>=2.0.2->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1) (1.16.0)\nCollecting aiohappyeyeballs>=2.3.0 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading aiohappyeyeballs-2.4.3-py3-none-any.whl.metadata (6.1 kB)\nCollecting aiosignal>=1.1.2 (from aiohttp~=3.8->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading 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yarl-1.18.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (67 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 67.7/67.7 kB 18.0 MB/s eta 0:00:00\nRequirement already satisfied: cryptography>=39.0 in /opt/conda/lib/python3.10/site-packages (from asyncssh~=2.11->yascheduler>=1.0.12->mpds-aiida==0.10.1) (42.0.8)\nCollecting azure-core<2.0.0,>=1.11.0 (from azure-identity~=1.10.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading azure_core-1.32.0-py3-none-any.whl.metadata (39 kB)\nCollecting msal<2.0.0,>=1.12.0 (from azure-identity~=1.10.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading msal-1.31.1-py3-none-any.whl.metadata (11 kB)\nCollecting msal-extensions<2.0.0,>=0.3.0 (from azure-identity~=1.10.0->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  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This could take a while.\nCollecting jsonschema>=3.0.1 (from aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading jsonschema-4.22.0-py3-none-any.whl.metadata (8.2 kB)\n  Downloading jsonschema-4.21.1-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.21.0-py3-none-any.whl.metadata (8.0 kB)\n  Downloading jsonschema-4.20.0-py3-none-any.whl.metadata (8.1 kB)\n  Downloading jsonschema-4.19.2-py3-none-any.whl.metadata (7.9 kB)\n  Downloading jsonschema-4.19.1-py3-none-any.whl.metadata (7.9 kB)\n  Downloading jsonschema-4.19.0-py3-none-any.whl.metadata (8.2 kB)\nINFO: pip is still looking at multiple versions of jsonschema to determine which version is compatible with other requirements. This could take a while.\n  Downloading jsonschema-4.18.6-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.18.5-py3-none-any.whl.metadata (7.7 kB)\n  Downloading jsonschema-4.18.4-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.18.3-py3-none-any.whl.metadata (7.9 kB)\n  Downloading jsonschema-4.18.2-py3-none-any.whl.metadata (7.8 kB)\nINFO: This is taking longer than usual. You might need to provide the dependency resolver with stricter constraints to reduce runtime. See https://pip.pypa.io/warnings/backtracking for guidance. If you want to abort this run, press Ctrl + C.\n  Downloading jsonschema-4.18.1-py3-none-any.whl.metadata (7.8 kB)\n  Downloading jsonschema-4.18.0-py3-none-any.whl.metadata (10 kB)\n  Downloading jsonschema-4.17.3-py3-none-any.whl.metadata (7.9 kB)\nCollecting pyrsistent!=0.17.0,!=0.17.1,!=0.17.2,>=0.14.0 (from jsonschema>=3.0.1->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pyrsistent-0.20.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (27 kB)\nCollecting contourpy>=1.0.1 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading contourpy-1.3.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (5.4 kB)\nCollecting cycler>=0.10 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading cycler-0.12.1-py3-none-any.whl.metadata (3.8 kB)\nCollecting fonttools>=4.22.0 (from matplotlib>=3.3.4->ase>=3.19->mpds-aiida==0.10.1)\n  Downloading 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git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading ujson-5.10.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (9.3 kB)\nCollecting pandas (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading pandas-2.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (89 kB)\n     \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 89.9/89.9 kB 25.3 MB/s eta 0:00:00\nCollecting jmespath (from mpds_client>=0.24->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading jmespath-1.0.1-py3-none-any.whl.metadata (7.6 kB)\nCollecting scramp>=1.4.5 (from pg8000~=1.19->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading scramp-1.4.5-py3-none-any.whl.metadata (19 kB)\nCollecting bs4 (from pycrystal>=1.0.10->aiida-crystal-dft@ git+https://github.com/tilde-lab/aiida-crystal-dft->mpds-aiida==0.10.1)\n  Downloading bs4-0.0.2-py2.py3-none-any.whl.metadata (411 bytes)\nCollecting docutils (from python-daemon~=2.3->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading docutils-0.21.2-py3-none-any.whl.metadata (2.8 kB)\nCollecting lockfile>=0.10 (from python-daemon~=2.3->yascheduler>=1.0.12->mpds-aiida==0.10.1)\n  Downloading lockfile-0.12.2-py2.py3-none-any.whl.metadata (2.4 kB)\nCollecting imbalanced-learn (from imblearn->mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading imbalanced_learn-0.12.4-py3-none-any.whl.metadata (8.3 kB)\nCollecting joblib>=1.2.0 (from scikit-learn->mpds-ml-labs@ git+https://github.com/mpds-io/mpds-ml-labs->mpds-aiida==0.10.1)\n  Downloading joblib-1.4.2-py3-none-any.whl.metadata (5.4 kB)\nCollecting threadpoolctl>=3.1.0 (from 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\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 147.9/147.9 kB 44.6 MB/s eta 0:00:00\nDownloading oauthlib-3.2.2-py3-none-any.whl (151 kB)\n   \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 151.7/151.7 kB 42.3 MB/s eta 0:00:00\nDownloading soupsieve-2.6-py3-none-any.whl (36 kB)\nBuilding wheels for collected packages: mpds-aiida, aiida-crystal-dft, mpds-ml-labs, mpds_client, pycrystal, progressbar, pycodcif\n  Building wheel for mpds-aiida (setup.py): started\n  Building wheel for mpds-aiida (setup.py): finished with status 'done'\n  Created wheel for mpds-aiida: filename=mpds_aiida-0.10.1-py3-none-any.whl size=26528 sha256=ce1199dbc0f14d405771a02372a8b3f3367b222e52d9d554c986eb7af5583fce\n  Stored in directory: /tmp/pip-ephem-wheel-cache-qacdpx43/wheels/78/53/54/1f9951ffdf9d9f80855f9b673b98a29c0fd5474eda71dda1dd\n  Building wheel for aiida-crystal-dft (pyproject.toml): started\n  Building wheel for aiida-crystal-dft (pyproject.toml): finished with status 'done'\n  Created wheel for aiida-crystal-dft: filename=aiida_crystal_dft-0.9.1-py3-none-any.whl size=615109 sha256=fd08734088503c8a555c521865368ff3d81ce41ad6f022c176c8de9fb65231a3\n  Stored in directory: /tmp/pip-ephem-wheel-cache-qacdpx43/wheels/a3/99/76/53856ab4749a880e808f4f2a1fa0f13576e6bef968abb3337c\n  Building wheel for mpds-ml-labs (setup.py): started\n  Building wheel for mpds-ml-labs (setup.py): finished with status 'done'\n  Created wheel for mpds-ml-labs: filename=mpds_ml_labs-0.0.7-py3-none-any.whl size=36850 sha256=9c1a8510934ea5151bfd9892bba58596517f5d73811285b2c83994928a83599d\n  Stored in directory: /tmp/pip-ephem-wheel-cache-qacdpx43/wheels/4c/ed/d3/e721adc8f33103079f4f5fae1381741cd3f5a08d09cf18e59b\n  Building wheel for mpds_client (setup.py): started\n  Building wheel for mpds_client (setup.py): finished with status 'done'\n  Created wheel for mpds_client: filename=mpds_client-0.24-py3-none-any.whl size=9969 sha256=28e74416391430cee006ed335afa45f05dce65eee6d988608fa3f9ebf001c4e2\n  Stored in directory: /home/aiida/.cache/pip/wheels/ac/3b/35/86c36e5a6497d198803077160a5ef38ef680c3a20750d01cdb\n  Building wheel for pycrystal (setup.py): started\n  Building wheel for pycrystal (setup.py): finished with status 'done'\n  Created wheel for pycrystal: filename=pycrystal-1.0.16-py3-none-any.whl size=27471 sha256=da8a709ae867cbe0198f317e1e868e9c818e48f2832bff2c203d1356ebc90368\n  Stored in directory: /home/aiida/.cache/pip/wheels/bb/b8/bd/373832f07727578241660773b3994e17776c78ca6a241f3362\n  Building wheel for progressbar (setup.py): started\n  Building wheel for progressbar (setup.py): finished with status 'done'\n  Created wheel for progressbar: filename=progressbar-2.5-py3-none-any.whl size=12067 sha256=02a8cde851e63f4a37aa08573f0167b3e435e72a157a9a25741964273a7845bb\n  Stored in directory: /home/aiida/.cache/pip/wheels/cd/17/e5/765d1a3112ff3978f70223502f6047e06c43a24d7c5f8ff95b\n  Building wheel for pycodcif (setup.py): started\n  Building wheel for pycodcif (setup.py): finished with status 'error'\n  error: subprocess-exited-with-error\n  \n  \u00d7 python setup.py bdist_wheel did not run successfully.\n  \u2502 exit code: 1\n  \u2570\u2500> [8 lines of output]\n      running bdist_wheel\n      running build\n      running build_py\n      running build_ext\n      building 'pycodcif._pycodcif' extension\n      swigging pycodcif.i to pycodcif_wrap.c\n      swig -python -o pycodcif_wrap.c pycodcif.i\n      error: command 'swig' failed: No such file or directory\n      [end of output]\n  \n  note: This error originates from a subprocess, and is likely not a problem with pip.\n  ERROR: Failed building wheel for pycodcif\n  Running setup.py clean for pycodcif\nSuccessfully built mpds-aiida aiida-crystal-dft mpds-ml-labs mpds_client pycrystal progressbar\nFailed to build pycodcif\nERROR: Could not build wheels for pycodcif, which is required to install pyproject.toml-based projects\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.",
@@ -21330,7 +21787,7 @@
           }
         }
       },
-      "commits_count": 86,
+      "commits_count": 81,
       "development_status": "stable",
       "errors": [],
       "warnings": [],
@@ -21370,7 +21827,7 @@
           "impuritysupercellconv": "aiida_impuritysupercellconv.workflows.impuritysupercellconv:IsolatedImpurityWorkChain"
         }
       },
-      "commits_count": 49,
+      "commits_count": 46,
       "development_status": "stable",
       "errors": [
         "<a href='https://github.com/aiidateam/aiida-registry#E002'>E002</a>: Failed to import package aiida_musconv<pre>Traceback (most recent call last):\n  File \"<string>\", line 1, in <module>\nModuleNotFoundError: No module named 'aiida_musconv'\n</pre>"
@@ -22033,6 +22490,18 @@
                   "valid_types": "StructureData",
                   "info": "input geometry"
                 },
+                {
+                  "name": "cdiis",
+                  "required": false,
+                  "valid_types": "Bool, NoneType",
+                  "info": "Conjugate Direct Inversion in the Iterative Subspace"
+                },
+                {
+                  "name": "conver",
+                  "required": false,
+                  "valid_types": "Int, NoneType",
+                  "info": "the scf convergece threshold"
+                },
                 {
                   "name": "cubegen_code",
                   "required": false,
@@ -22081,6 +22550,18 @@
                   "valid_types": "Code, NoneType",
                   "info": ""
                 },
+                {
+                  "name": "int",
+                  "required": false,
+                  "valid_types": "Str, NoneType",
+                  "info": "the integral grid"
+                },
+                {
+                  "name": "maxcycle",
+                  "required": false,
+                  "valid_types": "Int, NoneType",
+                  "info": "the maximum number of scf cycles"
+                },
                 {
                   "name": "metadata",
                   "required": false,
@@ -22093,6 +22574,12 @@
                   "valid_types": "Int, NoneType",
                   "info": "Spin multiplicity; 0 means RKS"
                 },
+                {
+                  "name": "nmr",
+                  "required": false,
+                  "valid_types": "Bool, NoneType",
+                  "info": "nmr calculation"
+                },
                 {
                   "name": "options",
                   "required": false,
@@ -22188,12 +22675,24 @@
                   "valid_types": "Str, NoneType",
                   "info": "Basis set for SCF. If not present, SCF is skipped."
                 },
+                {
+                  "name": "cdiis",
+                  "required": false,
+                  "valid_types": "Bool, NoneType",
+                  "info": "Conjugate Direct Inversion in the Iterative Subspace"
+                },
                 {
                   "name": "constraints",
                   "required": false,
                   "valid_types": "List, NoneType",
                   "info": "Supported constraints: (\"distance\", n1, n2, d)"
                 },
+                {
+                  "name": "conver",
+                  "required": false,
+                  "valid_types": "Int, NoneType",
+                  "info": "the scf convergece threshold"
+                },
                 {
                   "name": "cubegen_code",
                   "required": false,
@@ -22248,6 +22747,18 @@
                   "valid_types": "Bool, NoneType",
                   "info": "Also run vibrational analysis."
                 },
+                {
+                  "name": "int",
+                  "required": false,
+                  "valid_types": "Str, NoneType",
+                  "info": "the integral grid"
+                },
+                {
+                  "name": "maxcycle",
+                  "required": false,
+                  "valid_types": "Int, NoneType",
+                  "info": "the maximum number of scf cycles"
+                },
                 {
                   "name": "metadata",
                   "required": false,
@@ -23062,6 +23573,105 @@
             },
             "class": "aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain"
           },
+          "nanotech_empa.gaussian.nics": {
+            "description": [
+              "No description available"
+            ],
+            "spec": {
+              "inputs": [
+                {
+                  "name": "basis_set",
+                  "required": true,
+                  "valid_types": "Str",
+                  "info": "basis_set"
+                },
+                {
+                  "name": "functional",
+                  "required": true,
+                  "valid_types": "Str",
+                  "info": "xc functional"
+                },
+                {
+                  "name": "gaussian_code",
+                  "required": true,
+                  "valid_types": "Code",
+                  "info": ""
+                },
+                {
+                  "name": "structure",
+                  "required": true,
+                  "valid_types": "StructureData",
+                  "info": "input geometry"
+                },
+                {
+                  "name": "empirical_dispersion",
+                  "required": false,
+                  "valid_types": "Str, NoneType",
+                  "info": "Include empirical dispersion corrections(e.g. \"GD3\", \"GD3BJ\")"
+                },
+                {
+                  "name": "height",
+                  "required": false,
+                  "valid_types": "Float, NoneType",
+                  "info": "Height of NICS centers"
+                },
+                {
+                  "name": "metadata",
+                  "required": false,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "multiplicity",
+                  "required": false,
+                  "valid_types": "Int, NoneType",
+                  "info": "spin multiplicity; 0 means RKS"
+                },
+                {
+                  "name": "opt",
+                  "required": false,
+                  "valid_types": "Bool, NoneType",
+                  "info": "False do not optimize structure"
+                },
+                {
+                  "name": "options",
+                  "required": false,
+                  "valid_types": "Dict, NoneType",
+                  "info": "Use custom metadata.options instead of the automatic ones."
+                },
+                {
+                  "name": "wfn_stable_opt",
+                  "required": false,
+                  "valid_types": "Bool, NoneType",
+                  "info": "if true, perform wfn stability optimization"
+                }
+              ],
+              "outputs": [],
+              "exit_codes": [
+                {
+                  "status": 1,
+                  "message": "The process has failed with an unspecified error."
+                },
+                {
+                  "status": 2,
+                  "message": "The process failed with legacy failure mode."
+                },
+                {
+                  "status": 10,
+                  "message": "The process returned an invalid output."
+                },
+                {
+                  "status": 11,
+                  "message": "The process did not register a required output."
+                },
+                {
+                  "status": 390,
+                  "message": "One or more steps of the work chain failed."
+                }
+              ]
+            },
+            "class": "aiida_nanotech_empa.workflows.gaussian:GaussianNicsWorkChain"
+          },
           "nanotech_empa.cp2k.geo_opt": {
             "description": [
               "No description available"
@@ -24384,13 +24994,119 @@
               ]
             },
             "class": "aiida_nanotech_empa.workflows.cp2k:Cp2kPhononsWorkChain"
+          },
+          "nanotech_empa.cp2k.reftraj": {
+            "description": [
+              "Workflow to run Replica Chain calculations with CP2K."
+            ],
+            "spec": {
+              "inputs": [
+                {
+                  "name": "code",
+                  "required": true,
+                  "valid_types": "Code",
+                  "info": ""
+                },
+                {
+                  "name": "dft_params",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": ""
+                },
+                {
+                  "name": "options",
+                  "required": true,
+                  "valid_types": "dict",
+                  "info": "Define options for the cacluations: walltime, memory, CPUs, etc."
+                },
+                {
+                  "name": "sys_params",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": ""
+                },
+                {
+                  "name": "trajectory",
+                  "required": true,
+                  "valid_types": "TrajectoryData",
+                  "info": ""
+                },
+                {
+                  "name": "metadata",
+                  "required": false,
+                  "valid_types": "",
+                  "info": ""
+                },
+                {
+                  "name": "num_batches",
+                  "required": false,
+                  "valid_types": "Int",
+                  "info": ""
+                },
+                {
+                  "name": "parent_calc_folder",
+                  "required": false,
+                  "valid_types": "RemoteData, NoneType",
+                  "info": ""
+                },
+                {
+                  "name": "protocol",
+                  "required": false,
+                  "valid_types": "Str, NoneType",
+                  "info": "Protocol supported by the Cp2kBaseWorkChain."
+                },
+                {
+                  "name": "restart",
+                  "required": false,
+                  "valid_types": "Bool, NoneType",
+                  "info": ""
+                }
+              ],
+              "outputs": [
+                {
+                  "name": "details",
+                  "required": true,
+                  "valid_types": "Dict",
+                  "info": ""
+                },
+                {
+                  "name": "structures",
+                  "required": true,
+                  "valid_types": "StructureData",
+                  "info": ""
+                }
+              ],
+              "exit_codes": [
+                {
+                  "status": 1,
+                  "message": "The process has failed with an unspecified error."
+                },
+                {
+                  "status": 2,
+                  "message": "The process failed with legacy failure mode."
+                },
+                {
+                  "status": 10,
+                  "message": "The process returned an invalid output."
+                },
+                {
+                  "status": 11,
+                  "message": "The process did not register a required output."
+                },
+                {
+                  "status": 390,
+                  "message": "One or more steps failed"
+                }
+              ]
+            },
+            "class": "aiida_nanotech_empa.workflows.cp2k:Cp2kRefTrajWorkChain"
           }
         },
         "aiida.schedulers": {
           "slurm_ethz_euler": "aiida_nanotech_empa.schedulers:ETHZEulerSlurmScheduler"
         }
       },
-      "commits_count": 16,
+      "commits_count": 18,
       "errors": [],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W005'>W005</a>: Development status in classifiers (stable) does not match development_status in metadata (beta)",
@@ -24411,7 +25127,7 @@
         {
           "colorclass": "green",
           "text": "Workflows",
-          "count": 24
+          "count": 26
         },
         {
           "colorclass": "orange",
@@ -26058,7 +26774,7 @@
           }
         }
       },
-      "commits_count": 9,
+      "commits_count": 8,
       "development_status": "stable",
       "errors": [],
       "warnings": [],
@@ -26382,7 +27098,7 @@
       },
       "commits_count": 0,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-psi4<pre>Collecting git+https://github.com/ltalirz/aiida-psi4\n  Cloning https://github.com/ltalirz/aiida-psi4 to /tmp/pip-req-build-cfrdp20b\n  Running command git clone --filter=blob:none --quiet https://github.com/ltalirz/aiida-psi4 /tmp/pip-req-build-cfrdp20b\n  Resolved https://github.com/ltalirz/aiida-psi4 to commit 637e6b0b29e724a158014269d55d9091c6af48c7\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Installing backend dependencies: started\n  Installing backend dependencies: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-psi4 to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-psi4==0.1.0a0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-psi4 0.1.0a0 depends on aiida-core<2.0.0 and >=1.6.4\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-psi4<pre>Collecting git+https://github.com/ltalirz/aiida-psi4\n  Cloning https://github.com/ltalirz/aiida-psi4 to /tmp/pip-req-build-k4j7l4m7\n  Running command git clone --filter=blob:none --quiet https://github.com/ltalirz/aiida-psi4 /tmp/pip-req-build-k4j7l4m7\n  Resolved https://github.com/ltalirz/aiida-psi4 to commit 637e6b0b29e724a158014269d55d9091c6af48c7\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Installing backend dependencies: started\n  Installing backend dependencies: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-psi4 to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-psi4==0.1.0a0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-psi4 0.1.0a0 depends on aiida-core<2.0.0 and >=1.6.4\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
@@ -33054,7 +33770,7 @@
           }
         }
       },
-      "commits_count": 17,
+      "commits_count": 14,
       "development_status": "beta",
       "errors": [],
       "warnings": [
@@ -33601,7 +34317,7 @@
           "core.shell": "aiida_shell.parsers.shell:ShellParser"
         }
       },
-      "commits_count": 36,
+      "commits_count": 34,
       "development_status": "beta",
       "errors": [],
       "warnings": [
@@ -36572,7 +37288,7 @@
       },
       "commits_count": 0,
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-supercell<pre>Collecting git+https://github.com/pzarabadip/aiida-supercell\n  Cloning https://github.com/pzarabadip/aiida-supercell to /tmp/pip-req-build-0k5n76zn\n  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-supercell /tmp/pip-req-build-0k5n76zn\n  Resolved https://github.com/pzarabadip/aiida-supercell to commit 24a89f990fcf84584a51f49b53311a5c6db18347\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-supercell to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-supercell==1.0.1 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-supercell 1.0.1 depends on aiida-core<2.0 and >=1.0.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-supercell<pre>Collecting git+https://github.com/pzarabadip/aiida-supercell\n  Cloning https://github.com/pzarabadip/aiida-supercell to /tmp/pip-req-build-dxyvp8lp\n  Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-supercell /tmp/pip-req-build-dxyvp8lp\n  Resolved https://github.com/pzarabadip/aiida-supercell to commit 24a89f990fcf84584a51f49b53311a5c6db18347\n  Preparing metadata (setup.py): started\n  Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-supercell to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-supercell==1.0.1 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-supercell 1.0.1 depends on aiida-core<2.0 and >=1.0.0\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W003'>W003</a>: Missing classifier 'Framework :: AiiDA'",
@@ -40621,7 +41337,7 @@
           "mock-vasp-strict": "aiida_vasp.commands.mock_vasp:mock_vasp_strict"
         }
       },
-      "commits_count": 194,
+      "commits_count": 199,
       "development_status": "stable",
       "errors": [],
       "warnings": [],
@@ -43815,7 +44531,7 @@
           "aiida-wannier90-workflows": "aiida_wannier90_workflows.cli:cmd_root"
         }
       },
-      "commits_count": 37,
+      "commits_count": 27,
       "errors": [],
       "warnings": [
         "<a href='https://github.com/aiidateam/aiida-registry#W006'>W006</a>: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
@@ -44248,7 +44964,7 @@
           "yasubmit": "yascheduler.utils:submit"
         }
       },
-      "commits_count": 9,
+      "commits_count": 8,
       "development_status": "beta",
       "errors": [
         "<a href='https://github.com/aiidateam/aiida-registry#E002'>E002</a>: Failed to import package aiida_yascheduler<pre>Traceback (most recent call last):\n  File \"<string>\", line 1, in <module>\nModuleNotFoundError: No module named 'aiida_yascheduler'\n</pre>"
@@ -44311,7 +45027,7 @@
       "commits_count": 0,
       "development_status": "stable",
       "errors": [
-        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-z2pack<pre>Collecting git+https://github.com/AntimoMarrazzo/aiida-z2pack\n  Cloning https://github.com/AntimoMarrazzo/aiida-z2pack to /tmp/pip-req-build-fip1icy7\n  Running command git clone --filter=blob:none --quiet https://github.com/AntimoMarrazzo/aiida-z2pack /tmp/pip-req-build-fip1icy7\n  Resolved https://github.com/AntimoMarrazzo/aiida-z2pack to commit 01a06de726c8b3eab7d18d1a36b4631ad8216f8b\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nRequirement already satisfied: numpy in /opt/conda/lib/python3.10/site-packages (from aiida-z2pack==3.0.1) (1.26.4)\nCollecting z2pack==2.1.1 (from aiida-z2pack==3.0.1)\n  Downloading z2pack-2.1.1-py3-none-any.whl.metadata (2.3 kB)\nINFO: pip is looking at multiple versions of aiida-z2pack to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-z2pack==3.0.1 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-z2pack 3.0.1 depends on aiida-core<=2.2.2 and >=2.1.2\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
+        "<a href='https://github.com/aiidateam/aiida-registry#E001'>E001</a>: Failed to install plugin aiida-z2pack<pre>Collecting git+https://github.com/AntimoMarrazzo/aiida-z2pack\n  Cloning https://github.com/AntimoMarrazzo/aiida-z2pack to /tmp/pip-req-build-k6h8u58p\n  Running command git clone --filter=blob:none --quiet https://github.com/AntimoMarrazzo/aiida-z2pack /tmp/pip-req-build-k6h8u58p\n  Resolved https://github.com/AntimoMarrazzo/aiida-z2pack to commit 01a06de726c8b3eab7d18d1a36b4631ad8216f8b\n  Installing build dependencies: started\n  Installing build dependencies: finished with status 'done'\n  Getting requirements to build wheel: started\n  Getting requirements to build wheel: finished with status 'done'\n  Preparing metadata (pyproject.toml): started\n  Preparing metadata (pyproject.toml): finished with status 'done'\nRequirement already satisfied: numpy in /opt/conda/lib/python3.10/site-packages (from aiida-z2pack==3.0.1) (1.26.4)\nCollecting z2pack==2.1.1 (from aiida-z2pack==3.0.1)\n  Downloading z2pack-2.1.1-py3-none-any.whl.metadata (2.3 kB)\nINFO: pip is looking at multiple versions of aiida-z2pack to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-z2pack==3.0.1 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n    aiida-z2pack 3.0.1 depends on aiida-core<=2.2.2 and >=2.1.2\n    The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n</pre>"
       ],
       "warnings": [],
       "summaryinfo": [
@@ -44557,7 +45273,7 @@
       "name": "Workflows",
       "colorclass": "green",
       "num_entries": 50,
-      "total_num": 211
+      "total_num": 215
     },
     {
       "name": "Console scripts",