diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 00000000..7ed4b16b --- /dev/null +++ b/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 diff --git a/interfaces/CP2K/r.cp2k b/interfaces/CP2K/r.cp2k index 1e6dd667..7fb97c39 100755 --- a/interfaces/CP2K/r.cp2k +++ b/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 diff --git a/interfaces/G09/r.g09 b/interfaces/GAUSSIAN/r.gaussian similarity index 93% rename from interfaces/G09/r.g09 rename to interfaces/GAUSSIAN/r.gaussian index da4da4a2..70a1fb4a 100755 --- a/interfaces/G09/r.g09 +++ b/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 diff --git a/interfaces/MOLPRO/r.molpro b/interfaces/MOLPRO/r.molpro index 4d521763..db4ac86b 100755 --- a/interfaces/MOLPRO/r.molpro +++ b/interfaces/MOLPRO/r.molpro @@ -4,6 +4,7 @@ timestep=$1 ibead=$2 input=input$ibead +# Developed for SW version: 2015 source ../SetEnvironment.sh MOLPRO diff --git a/interfaces/MOPAC/r.mopac b/interfaces/MOPAC/r.mopac index 263a4f8a..78d4d286 100755 --- a/interfaces/MOPAC/r.mopac +++ b/interfaces/MOPAC/r.mopac @@ -1,5 +1,6 @@ #! /bin/bash cd MOPAC +# Developed for SW version: 2016 source ../SetEnvironment.sh MOPAC timestep=$1 diff --git a/interfaces/ORCA/r.orca b/interfaces/ORCA/r.orca index e583c415..e6039733 100755 --- a/interfaces/ORCA/r.orca +++ b/interfaces/ORCA/r.orca @@ -14,6 +14,7 @@ cd "$(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 diff --git a/interfaces/QCHEM/r.qchem b/interfaces/QCHEM/r.qchem index 155353cc..7ac9077c 100755 --- a/interfaces/QCHEM/r.qchem +++ b/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 diff --git a/interfaces/TERACHEM/r.terachem b/interfaces/TERACHEM/r.terachem index f74577c5..d47cb49d 100755 --- a/interfaces/TERACHEM/r.terachem +++ b/interfaces/TERACHEM/r.terachem @@ -2,6 +2,7 @@ # This script is called by ABIN as: # TERACHEM/r.terachem +# Developed for SW version: v1.9 # SETUP the TeraChem environment # $TERAEXE (used below) should hold the path to the terachem binary # The SetEnvironment.sh script that handles this is specific to PHOTOX clusters. diff --git a/interfaces/TURBO/r.turbo b/interfaces/TURBO/r.turbo index 345a7e82..8f3fa8c5 100755 --- a/interfaces/TURBO/r.turbo +++ b/interfaces/TURBO/r.turbo @@ -11,6 +11,7 @@ TYPE="RI-MP2" # RI-DFT|DFT|RI-MP2 TURBO_INPUTS="INITIAL_RIMP2" TURBO_CONTROL=$TURBO_INPUTS/control +# Developed for SW version: 7.6.1 source ../SetEnvironment.sh TURBOMOLE SCRATCH="scratch.$ibead" diff --git a/src/compile_info.F90 b/src/compile_info.F90 index bad30c1d..9423d5ab 100644 --- a/src/compile_info.F90 +++ b/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' diff --git a/src/error.F90 b/src/error.F90 index b232bffb..4289e8c8 100644 --- a/src/error.F90 +++ b/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 diff --git a/src/init.F90 b/src/init.F90 index 104c7414..19378f9e 100644 --- a/src/init.F90 +++ b/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