Correctly avoid stopping the program when Z-mat crossing has not enou…

…gh structures
pprcht · Jan 25, 2025 · bb8e07a · bb8e07a
1 parent 22b9694
commit bb8e07a
Show file tree

Hide file tree

Showing 2 changed files with 3 additions and 1 deletion.
diff --git a/src/algos/crossing.f90 b/src/algos/crossing.f90
@@ -33,7 +33,7 @@ subroutine crest_crossing(env,maxgen,fname,maxpairs)
   implicit none
   !> INPUT
   type(systemdata),intent(inout) :: env
-  integer,intent(in)             :: maxgen
+  integer,intent(inout)          :: maxgen
   character(len=*),intent(in),optional   :: fname
   real(wp),intent(in),optional :: maxpairs
   !> LOCAL
@@ -69,6 +69,7 @@ subroutine crest_crossing(env,maxgen,fname,maxpairs)
   call rdensemble(ensnam,nat,nall,at,xyz,eread)
   if (nall .lt. 2) then
     write (stdout,*) 'Not enough structures to perform GC!'
+    maxgen=0
     return
   end if
 

diff --git a/src/algos/search_conformers.f90 b/src/algos/search_conformers.f90
@@ -615,6 +615,7 @@ subroutine crest_newcross3(env)
     call touch(trim(tmppath)) 
     call crest_crossing(env,imax,trim(refnam),env%gcmaxparent)
     if (imax .lt. 1) then
+      call remove(trim(tmppath))
       return
       exit
     end if