Fix bug from issue crest-lab#296

Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>

src/algos/refine.f90

@@ -36,7 +36,7 @@ subroutine crest_refine(env,input,output)
   character(len=*),intent(in) :: input
   character(len=*),intent(in),optional :: output
 !===========================================================!
-  integer :: i,j,k,l,io,ich,m
+  integer :: i,j,k,l,io,ich,m,t1,t2
   logical :: pr,wr,ex
 !===========================================================!
   character(len=:),allocatable :: outname
@@ -98,8 +98,9 @@ subroutine crest_refine(env,input,output)
         call crest_oloop(env,nat,nall,at,xyz,eread,.false.)
 
       case(refine%confsolv)
+        call new_ompautoset(env,'subprocess',1,t1,t2)
         write (stdout,'("> ConfSolv: ΔΔGsoln estimation from 3D directed message passing neural networks (D-MPNN)")')
-        call confsolv_request( input, nall, env%threads, etmp, io)
+        call confsolv_request( input, nall, t2, etmp, io)
         if(io == 0)then
         eread(:) = etmp(:)*kcaltoau  !> since CREGEN deals with Eh energies
         endif   

src/axis_module.f90

@@ -336,7 +336,7 @@ subroutine axistrf(nat,nat0,at,coord)
     allocate (attmp(nat0))
     allocate (coordtmp(3,nat0))
     attmp(1:nat0) = at(1:nat0)
-    coordtmp(3,1:nat0) = coord(3,1:nat0)
+    coordtmp(1:3,1:nat0) = coord(1:3,1:nat0)
     call axis_0(nat0,attmp,coordtmp,rot,avmom,evec)
     deallocate (coordtmp,attmp)
 

src/qcg/solvtool_misc.f90

@@ -115,7 +115,7 @@ subroutine xtb_lmo(env, fname)!,chrg)
    character(len=*), intent(in)     :: fname
    character(len=80)               :: pipe
    character(len=512)              :: jobcall
-   integer :: T,Tn
+   integer :: T,Tn,io
 
    pipe = ' > xtb.out 2>/dev/null'
 
@@ -125,7 +125,12 @@ subroutine xtb_lmo(env, fname)!,chrg)
 !---- jobcall, special gbsa treatment not needed, as the entire flag is included in env%solv
    write (jobcall, '(a,1x,a,1x,a,'' --sp --lmo '',a)') &
    &     trim(env%ProgName), trim(fname), trim(env%lmover), trim(pipe)
-   call command(trim(jobcall))
+   call command(trim(jobcall), exitstat=io)
+
+   if(io /= 0)then
+     write(*,*) 'error in xtb_lmo'
+     stop
+   endif
 
 !--- cleanup
    call remove('wbo')