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[fix] fixes for latest dfttools version

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This commit is contained in:
the-hampel 2025-02-20 12:08:36 +01:00
parent 24d102465b
commit 511589c0d5
2 changed files with 13 additions and 39 deletions
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19
bin/vasp_dmft.in
View File

@ -5,7 +5,7 @@ MPIRUN_CMD=mpirun
show_help() show_help()
{ {
echo " echo "
Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of VASP iterations with fixed charge density> [-v <VASP version>] [-p <path to VASP directory>] [<dmft_script.py>] Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of VASP iterations with fixed charge density> [-p <path to VASP directory>] [<dmft_script.py>]
If the number of cores is not specified it is set to 1 by default. If the number of cores is not specified it is set to 1 by default.
@ -14,9 +14,6 @@ Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of
Set the number of VASP iteration with a fixed charge density update Set the number of VASP iteration with a fixed charge density update
inbetween the dmft runs with -j <number of VASP iterations with fixed charge density> inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>
Set the version of VASP by -v standard(default)/no_gamma_write to
specify if VASP writes the GAMMA file or not.
If the path to VASP directory is not specified it must be provided by a If the path to VASP directory is not specified it must be provided by a
variable VASP_DIR. variable VASP_DIR.
@ -56,12 +53,6 @@ while getopts ":n:i:j:v:p:h" opt; do
VASP_DIR=$OPTARG VASP_DIR=$OPTARG
fi fi
;; ;;
v)
if [ -n "$OPTARG" ]; then
VASP_VERSION=$OPTARG
# echo "Version of VASP (writing GAMMA file (standard) or not (no_gamma_write): $VASP_VERSION"
fi
;;
h) h)
show_help show_help
exit 1 exit 1
@ -99,11 +90,6 @@ if [ -z "$NDFTITER" ]; then
NDFTITER=1 NDFTITER=1
fi fi
if [ -z "$VASP_VERSION" ]; then
echo " VASP version not specified, setting to standard"
VASP_VERSION="standard"
fi
shift $((OPTIND-1)) shift $((OPTIND-1))
if [ -z "$1" ]; then if [ -z "$1" ]; then
@ -115,7 +101,6 @@ fi
echo " Number of cores: $NPROC" echo " Number of cores: $NPROC"
echo " Number of iterations: $NITER" echo " Number of iterations: $NITER"
echo " Number of iterations with fixed density: $NDFTITER" echo " Number of iterations with fixed density: $NDFTITER"
echo " VASP version: $VASP_VERSION"
echo " Script name: $DMFT_SCRIPT" echo " Script name: $DMFT_SCRIPT"
rm -f vasp.lock STOPCAR rm -f vasp.lock STOPCAR
@ -123,5 +108,5 @@ rm -f vasp.lock STOPCAR
stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" & stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
$MPIRUN_CMD -np $NPROC @TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1 $MPIRUN_CMD -np $NPROC @TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' || kill %1

15
python/triqs_dft_tools/converters/plovasp/sc_dmft.py
View File

@ -104,7 +104,7 @@ class bcolors:
ENDC = '\033[0m' ENDC = '\033[0m'
# Main self-consistent cycle # Main self-consistent cycle
def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version): def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft):
""" """
""" """
mpi.report(" Waiting for VASP lock to appear...") mpi.report(" Waiting for VASP lock to appear...")
@ -163,8 +163,6 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
# electron.F around line 644 # electron.F around line 644
iter_dft = 0 iter_dft = 0
if vasp_version == 'standard' or vasp_version == 'ncl':
copyfile(src='GAMMA',dst='GAMMA_recent')
while iter_dft < n_iter_dft: while iter_dft < n_iter_dft:
# insert recalculation of GAMMA here # insert recalculation of GAMMA here
# Recalculates the density correction # Recalculates the density correction
@ -192,8 +190,6 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
vasp_running = False vasp_running = False
break break
iter_dft += 1 iter_dft += 1
if vasp_version == 'standard' or vasp_version == 'ncl':
copyfile(src='GAMMA_recent',dst='GAMMA')
iter += 1 iter += 1
if iter == n_iter: if iter == n_iter:
print("\n Maximum number of iterations reached.") print("\n Maximum number of iterations reached.")
@ -250,13 +246,6 @@ def main():
except KeyError: except KeyError:
cfg_file = 'plo.cfg' cfg_file = 'plo.cfg'
try:
vasp_version = sys.argv[6]
except KeyError:
vasp_version = 'standard'
#if vasp_version != 'standard' and vasp_version != 'no_gamma_write':
# raise Exception('vasp_version has to be standard or no_gamma_write')
# if len(sys.argv) > 1: # if len(sys.argv) > 1:
# vasp_path = sys.argv[1] # vasp_path = sys.argv[1]
@ -271,7 +260,7 @@ def main():
dmft_mod = importlib.import_module(dmft_script) dmft_mod = importlib.import_module(dmft_script)
run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version) run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter, n_iter_dft)
if __name__ == '__main__': if __name__ == '__main__':
main() main()