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dft_tools/shells/vasp_dmft.bash.in
Manuel ad3a23196a Replace pytriqs with python.
There are still some more occurances of pytriqs.
        Is on my list to be checked.
2018-07-02 19:16:50 -04:00

87 lines
2.0 KiB
Bash
Executable File

#!/bin/bash
MPIRUN_CMD=mpirun
show_help()
{
echo "
Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> [-p <path to VASP directory>] [<dmft_script.py>]
If the number of cores is note specified it is set to 1 by default.
<dmft_script.py> must provide an importable function 'dmft_cycle()' which is invoked
once per DFT+DMFT iteration. If the script name is omitted the default name
'csc_dmft.py' is used.
If the path to VASP directory is not specified it must be provided by a
variable VASP_DIR.
"
}
while getopts ":n:i:p:" opt; do
case $opt in
n)
# echo "Option: Ncpu, argument: $OPTARG"
if [ -n "$OPTARG" ]; then
NPROC=$OPTARG
# echo "Number of cores: $NPROC"
fi
;;
i)
# echo "Option: Niter"
if [ -n "$OPTARG" ]; then
NITER=$OPTARG
# echo "Number of iterations: $NITER"
fi
;;
p)
if [ -n "$OPTARG" ]; then
VASP_DIR=$OPTARG
fi
;;
:)
echo " Error: Option -$OPTARG requires an argument" >&2
show_help
exit 1
;;
\?)
echo " Error: Invalid option -$OPTARG" >&2
esac
done
if [ -z "$NITER" ]; then
echo " Error: Number of iterations must be specified with option -i" >&2
show_help
exit 1
fi
if [ -z "$VASP_DIR" ]; then
echo " Error: A path to VASP directory must be given either with option -p or by setting variable VASP_DIR" >&2
show_help
exit 1
fi
if [ -z "$NPROC" ]; then
echo " Number of cores not specified, setting to 1"
NPROC=1
fi
shift $((OPTIND-1))
if [ -z "$1" ]; then
DMFT_SCRIPT=csc_dmft.py
else
DMFT_SCRIPT=$1
fi
echo " Number of cores: $NPROC"
echo " Number of iterations: $NITER"
echo " Script name: $DMFT_SCRIPT"
rm -f vasp.lock
stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
$MPIRUN_CMD -np $NPROC python -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1