Preparation for v1.2 release

CITATION.cff

@@ -0,0 +1,24 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it as below."
+authors:
+  - family-names: Hollas
+    given-names: Daniel
+    orcid: https://orcid.org/0000-0003-4075-6438
+  - family-names: Suchan
+    given-names: Jiří
+    orcid: https://orcid.org/0000-0003-0637-4022
+  - family-names: Janoš
+    given-names: Jiří
+    orcid: https://orcid.org/0000-0001-5903-8538
+  - family-names: Ončák
+    given-names: Milan
+    orcid: https://orcid.org/0000-0002-4801-3068
+  - family-names: Slavíček
+    given-names: Petr
+    orcid: https://orcid.org/0000-0002-5358-5538
+title: "ABIN"
+version: 1.2.0
+doi: 10.5281/zenodo.1228462
+date-released: 2025-10-07
+url: "https://github.com/PHOTOX/ABIN"
+# preferred citation for later if publication

interfaces/CP2K/r.cp2k

@@ -6,6 +6,7 @@ input=input$ibead.inp
 natom=$(wc -l < ../geom.dat.$ibead)
 let lines=natom+2
 
+# Developed for SW versions: 3.0-4.1
 source ../SetEnvironment.sh CP2K
 
 echo "$natom" > input$ibead.xyz

interfaces/G09/r.g09 → interfaces/GAUSSIAN/r.gaussian

@@ -1,6 +1,7 @@
 #!/bin/bash
 cd $(dirname $0)
 
+# Developed for SW versions: G09, G16
 source ../SetEnvironment.sh GAUSSIAN
 
 timestep=$1
@@ -48,7 +49,7 @@ if [[ $? -eq 0 ]];then
    cp $input.log $input.log.old
 else
    cp $input.log $input.log.error
-   echo "ERROR from G09/r.g09: G09 job probably failed."
+   echo "ERROR from GAUSSIAN/r.gaussian: Gaussian job probably failed."
    echo " See $input.log.error"
    exit 2
 fi

interfaces/MOLPRO/r.molpro

@@ -4,6 +4,7 @@ timestep=$1
 ibead=$2
 input=input$ibead
 
+# Developed for SW version: 2015
 source ../SetEnvironment.sh MOLPRO
 
 

interfaces/MOPAC/r.mopac

@@ -1,5 +1,6 @@
 #! /bin/bash
 cd MOPAC
+# Developed for SW version: 2016
 source ../SetEnvironment.sh MOPAC
 
 timestep=$1

interfaces/ORCA/r.orca

@@ -14,6 +14,7 @@
 cd "$(dirname "$0")" || exit 2
 set -uo pipefail
 
+# Developed for SW versions: 3.0.0-6.0.0
 if [[ -f ../SetEnvironment.sh ]]; then
   # This is specific to Prague clusters
   source ../SetEnvironment.sh ORCA

interfaces/QCHEM/r.qchem

@@ -1,6 +1,7 @@
 #!/bin/bash
 cd $(dirname $0)
 
+# Developed for SW versions: 4.0-6.2
 source ../SetEnvironment.sh QCHEM
 
 timestep=$1
@@ -24,7 +25,7 @@ echo '$end
 
 $rem'>>$input
 
-if [[ $timestep -ne 1 ]]; then
+if [[ $timestep -ne 0 ]]; then
   echo 'SCF_GUESS read'>>$input
 fi
 

interfaces/TERACHEM/r.terachem

@@ -2,6 +2,7 @@
 # This script is called by ABIN as:
 # TERACHEM/r.terachem <timestep> <ibead>
 
+# Developed for SW version: v1.9
 # SETUP the TeraChem environment
 # $TERAEXE (used below) should hold the path to the terachem binary
 # The SetEnvironment.sh script that handles this is specific to PHOTOX clusters.

interfaces/TURBO/r.turbo

@@ -11,6 +11,7 @@ TYPE="RI-MP2" # RI-DFT|DFT|RI-MP2
 TURBO_INPUTS="INITIAL_RIMP2"
 TURBO_CONTROL=$TURBO_INPUTS/control
 
+# Developed for SW version: 7.6.1
 source ../SetEnvironment.sh TURBOMOLE
 
 SCRATCH="scratch.$ibead"

src/compile_info.F90

@@ -6,7 +6,7 @@
 subroutine print_compile_info()
    use iso_fortran_env, only: compiler_version, compiler_options
    use mod_files, only: stdout
-   character(len=*), parameter :: ABIN_VERSION = '1.1'
+   character(len=*), parameter :: ABIN_VERSION = '1.2.0'
 
    write (stdout, *) ''
    write (stdout, *) '          COMPILATION INFO'

src/error.F90

@@ -35,7 +35,7 @@ subroutine error(filename, line_number, message)
       end subroutine error
    end interface
 
-   ! This is the defailt error handle, which gets
+   ! This is the default error handler, which gets
    ! overriden in pFUnit unit tests.
    procedure(error), pointer :: error_method => print_error_and_stop
 

src/init.F90

@@ -806,7 +806,10 @@ subroutine print_logo()
          write (stdout, *) '  /_/        \_\ |_____/   |_|  |_|    \_|'
          write (stdout, *) ' '
          write (stdout, *)
-         write (stdout, *) ' D. Hollas, J. Suchan, O. Svoboda, M. Oncak, P. Slavicek'
+         write (stdout, *) ' D. Hollas, J. Suchan, J. Janos, M. Oncak and P. Slavicek'
+         write (stdout, *) ' '
+         write (stdout, *) ' with contributions by O. Svoboda, S. Srsen, Jan Postulka,'
+         write (stdout, *) '      V. Juraskova, M. Barnfield, J. Chalabala and others'
          write (stdout, *) ' '
       end subroutine print_logo