From bb8e07a70c51f9ab91b82a5d8e5b1c39d5267ae6 Mon Sep 17 00:00:00 2001
From: Philipp Pracht <research@philipp-pracht.de>
Date: Sat, 25 Jan 2025 13:43:32 +0100
Subject: [PATCH] Correctly avoid stopping the program when Z-mat crossing has
 not enough structures

---
 src/algos/crossing.f90          | 3 ++-
 src/algos/search_conformers.f90 | 1 +
 2 files changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/algos/crossing.f90 b/src/algos/crossing.f90
index 1f642093..17fd150d 100644
--- 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
index a3c32ba2..abf606d5 100644
--- 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