From 14f98812562ccdeae4ef8c73def9c0875185e08e Mon Sep 17 00:00:00 2001
From: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
Date: Tue, 30 May 2023 14:01:58 +0200
Subject: [PATCH 1/3] Set ORCA default settings when using ORCA 5 (#64)

* Set ORCA default settings  when using ORCA 5

* basis set can now be set for IP calculations of cations
---
 src/analyse.f90 | 3 ++-
 src/orca.f90    | 9 +++++++--
 src/version.f90 | 8 ++++----
 3 files changed, 13 insertions(+), 7 deletions(-)

diff --git a/src/analyse.f90 b/src/analyse.f90
index 5ebbca4..a6e9169 100644
--- a/src/analyse.f90
+++ b/src/analyse.f90
@@ -161,7 +161,8 @@ subroutine analyse(iprog,nuc,iat,iatf,axyz,list,nfrag,etemp,fragip, mchrg, &
     endif
           
   else
-            bas = 3           !SV(P)
+            !bas = 3           !SV(P)
+            bas = isave
     if(ecp) bas = 9           !def2-SV(P)
   endif
   
diff --git a/src/orca.f90 b/src/orca.f90
index d03b67e..c7741ae 100644
--- a/src/orca.f90
+++ b/src/orca.f90
@@ -58,7 +58,9 @@ subroutine orcaout(nat,xyz,iat,chrg,spin,etemp,grad,ECP)
 
         ! open and write to ORCA input file
         open(file='ORCA.INPUT', newunit=io_orca)
-
+        
+        ! settings for ORCA 4, for ORCA 5 default settings should be fine
+        if ( orca_version == 4 ) then 
      ! hybrid vs other funcs.... nat is number of atoms
         if ( func <= 4 .and. nat < 60 .and. .not. noconv ) then
          !if ( No_eTemp ) then
@@ -93,11 +95,14 @@ subroutine orcaout(nat,xyz,iat,chrg,spin,etemp,grad,ECP)
            write(io_orca,'(''!  DEF2/J SMALLPRINT NOSOSCF'')')
         endif
 
+        else
+           write(io_orca,'(''!  DEF2/J SMALLPRINT'')')
+        end if
      
         ! Set mayer and finalgrid
         if ( orca_version == 4 ) write(io_orca,'(''! NOFINALGRID NOMAYER'')')
         if ( orca_version == 5 ) then
-           write(io_orca,'(''! NOFINALGRIDX NOMAYER'')')
+           write(io_orca,'(''! NOMAYER'')')
        endif
      
         write(io_orca,'(''! UHF'')')
diff --git a/src/version.f90 b/src/version.f90
index aa233b8..d522a59 100644
--- a/src/version.f90
+++ b/src/version.f90
@@ -7,14 +7,14 @@ subroutine version(i)
      integer,intent(in) :: i
      character(len=:), allocatable  :: line
 
-     line ='Sep 20 18:00:00 CEST 2022 '
+     line ='May 30 13:30:00 CEST 2023 '
 
      if (i.eq.0)then
-       write(*,' (22x,''*'',18x,''V5.2.1'',18x,'' *'')'  )
+       write(*,' (22x,''*'',18x,''V5.2.2'',18x,'' *'')'  )
      endif
      if (i.eq.1)  write(*,' (22x,''*        '',(a)''         *'')'     ) line
-     if (i.eq.2)  write(*,' (22x,''--- QCxMS V5.2.1'',(a)'' ---'')') line
-     if (i.eq.33) write(33,'(22x,''--- QCxMS V5.2.1'',(a)'' ---'')') line
+     if (i.eq.2)  write(*,' (22x,''--- QCxMS V5.2.2'',(a)'' ---'')') line
+     if (i.eq.33) write(33,'(22x,''--- QCxMS V5.2.2'',(a)'' ---'')') line
 
    end subroutine version
 

From 237e7d09eb309ef0e1b54c7d0b29364130d23149 Mon Sep 17 00:00:00 2001
From: Helge Hecht <helge.hecht@recetox.muni.cz>
Date: Wed, 18 Oct 2023 14:30:31 +0000
Subject: [PATCH 2/3] Fix --prod flag in pqcxms (#80)

---
 bin/pqcxms | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/bin/pqcxms b/bin/pqcxms
index 33a0e03..72903b8 100755
--- a/bin/pqcxms
+++ b/bin/pqcxms
@@ -88,7 +88,7 @@ rm -f $TMPDIR/*/qcxms.res 2> /dev/null
 cat > wrapped_qcxms <<-EOF
 if [ -d "\$1" ]; then
   cd "\$1" > /dev/null 2>&1
-  OMP_NUM_THREADS=$nthread  exec "$qcxms" -prod > qcxms.out 2>&1 
+  OMP_NUM_THREADS=$nthread  exec "$qcxms" --prod > qcxms.out 2>&1 
 fi
 EOF
 

From c818b068049b299afd67c37820581aaba6577a9e Mon Sep 17 00:00:00 2001
From: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
Date: Wed, 18 Oct 2023 16:35:05 +0200
Subject: [PATCH 3/3] Updated "--prod" flag in q-batch script

---
 bin/q-batch | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/bin/q-batch b/bin/q-batch
index cb74ac5..bc0cbeb 100755
--- a/bin/q-batch
+++ b/bin/q-batch
@@ -64,7 +64,7 @@ tdir=\$(mktemp -d /tmp1/\$USER/${vz}__XXXXXX)
 cp $VZ_DIR/* \$tdir
 cd \$tdir
 
-qcxms -prod > qcxms.out 2>&1 
+qcxms --prod > qcxms.out 2>&1 
 touch ready
 
 cp * $VZ_DIR