v0.1.1

CHANGES.md

@@ -1,5 +1,8 @@
 # Changelog
 
+## v0.1.1
+- Stress bug fix in molecular potential training
+
 ## v0.1.0
 - Official first Zenodo release.
 

docs/.buildinfo

@@ -1,4 +1,4 @@
 # Sphinx build info version 1
 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: c0917c06a5ec75d30d13a51ad74f0b0d
+config: 409adb6a72f0828c1a4fe894309561ee
 tags: 645f666f9bcd5a90fca523b33c5a78b7

docs/_static/basic.css

@@ -4,7 +4,7 @@
  *
  * Sphinx stylesheet -- basic theme.
  *
- * :copyright: Copyright 2007-2022 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2021 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -222,7 +222,7 @@ table.modindextable td {
 /* -- general body styles --------------------------------------------------- */
 
 div.body {
-    min-width: 360px;
+    min-width: 450px;
     max-width: 800px;
 }
 
@@ -237,6 +237,16 @@ a.headerlink {
     visibility: hidden;
 }
 
+a.brackets:before,
+span.brackets > a:before{
+    content: "[";
+}
+
+a.brackets:after,
+span.brackets > a:after {
+    content: "]";
+}
+
 h1:hover > a.headerlink,
 h2:hover > a.headerlink,
 h3:hover > a.headerlink,
@@ -324,16 +334,12 @@ aside.sidebar {
 p.sidebar-title {
     font-weight: bold;
 }
-nav.contents,
-aside.topic,
 
 div.admonition, div.topic, blockquote {
     clear: left;
 }
 
 /* -- topics ---------------------------------------------------------------- */
-nav.contents,
-aside.topic,
 
 div.topic {
     border: 1px solid #ccc;
@@ -373,19 +379,13 @@ div.body p.centered {
 
 div.sidebar > :last-child,
 aside.sidebar > :last-child,
-nav.contents > :last-child,
-aside.topic > :last-child,
-
 div.topic > :last-child,
 div.admonition > :last-child {
     margin-bottom: 0;
 }
 
 div.sidebar::after,
 aside.sidebar::after,
-nav.contents::after,
-aside.topic::after,
-
 div.topic::after,
 div.admonition::after,
 blockquote::after {
@@ -428,6 +428,10 @@ table.docutils td, table.docutils th {
     border-bottom: 1px solid #aaa;
 }
 
+table.footnote td, table.footnote th {
+    border: 0 !important;
+}
+
 th {
     text-align: left;
     padding-right: 5px;
@@ -611,7 +615,6 @@ ul.simple p {
     margin-bottom: 0;
 }
 
-/* Docutils 0.17 and older (footnotes & citations) */
 dl.footnote > dt,
 dl.citation > dt {
     float: left;
@@ -629,33 +632,6 @@ dl.citation > dd:after {
     clear: both;
 }
 
-/* Docutils 0.18+ (footnotes & citations) */
-aside.footnote > span,
-div.citation > span {
-    float: left;
-}
-aside.footnote > span:last-of-type,
-div.citation > span:last-of-type {
-  padding-right: 0.5em;
-}
-aside.footnote > p {
-  margin-left: 2em;
-}
-div.citation > p {
-  margin-left: 4em;
-}
-aside.footnote > p:last-of-type,
-div.citation > p:last-of-type {
-    margin-bottom: 0em;
-}
-aside.footnote > p:last-of-type:after,
-div.citation > p:last-of-type:after {
-    content: "";
-    clear: both;
-}
-
-/* Footnotes & citations ends */
-
 dl.field-list {
     display: grid;
     grid-template-columns: fit-content(30%) auto;
@@ -755,9 +731,8 @@ dl.glossary dt {
 
 .classifier:before {
     font-style: normal;
-    margin: 0 0.5em;
+    margin: 0.5em;
     content: ":";
-    display: inline-block;
 }
 
 abbr, acronym {
@@ -781,7 +756,6 @@ span.pre {
     -ms-hyphens: none;
     -webkit-hyphens: none;
     hyphens: none;
-    white-space: nowrap;
 }
 
 div[class*="highlight-"] {