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Code Issues Releases Wiki Activity

Fixed problems with SC script

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* Fixed obvious bugs:
  -- forgotten 'import re'
  -- import user script by name from string
  -- 'import converter' instead of 'import plovasp...'

* Number of iterations provided by the bash-script now has
an affect.

* Added a possibility to specify an alternative cfg-file
This commit is contained in:
Oleg E. Peil 2016-05-10 11:43:29 +02:00
parent 8b6ec2df6c
commit 6d1891a99a
2 changed files with 38 additions and 12 deletions
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48
python/converters/plovasp/sc_dmft.py
View File

@ -24,13 +24,14 @@
#
################################################################################
import os
import errno
import os
import re
import time
import signal
import sys
import time
import pytriqs.utility.mpi as mpi
import converters.plovasp.main as plovasp
import converter
debug = True
#
@ -87,7 +88,7 @@ class bcolors:
#
# Main self-consistent cycle
#
def run_all(vasp_pid):
def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter):
"""
"""
mpi.report(" Waiting for VASP lock to appear...")
@ -96,6 +97,7 @@ def run_all(vasp_pid):
vasp_running = True
iter = 0
while vasp_running:
if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC
mpi.report(" Waiting for VASP lock to disappear...")
@ -107,14 +109,23 @@ def run_all(vasp_pid):
mpi.report(" VASP stopped")
vasp_running = False
break
# Tell VASP to stop if the maximum number of iterations is reached
iter += 1
if iter = n_iter:
if mpi.is_master_node():
print "\n Maximum number of iterations reached."
print " Aborting VASP iterations...\n"
f_stop = open('STOPCAR', 'wt')
f_stop.write("LABORT = .TRUE.\n")
f_stop.close()
if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC
err = 0
exc = None
try:
if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC
if mpi.is_master_node():
plovasp.generate_and_output_as_text('plo.cfg', vasp_dir='./')
converter.generate_and_output_as_text(cfg_file, vasp_dir='./')
# Read energy from OSZICAR
dft_energy = get_dft_energy()
except Exception, exc:
@ -167,19 +178,34 @@ def run_all(vasp_pid):
mpi.report("***Done")
def main():
import importlib
try:
vasp_pid = int(sys.argv[1])
except (ValueError, KeyError):
if mpi.is_master_node():
print "VASP process pid must be provided as the first argument"
print "ERROR: VASP process pid must be provided as the first argument"
raise
try:
dmft_script = re.sub("\.py$", "", sys.argv[2])
n_iter = int(sys.argv[2])
except (ValueError, KeyError):
if mpi.is_master_node():
print "ERROR: Number of iterations must be provided as the second argument"
raise
try:
dmft_script = re.sub("\.py$", "", sys.argv[3])
except:
if mpi.is_master_node():
print "User-defined DMFT script must be provided as the second argument"
print "ERROR: User-defined DMFT script must be provided as the third argument"
raise
# Optional parameter: config-file name
try:
cfg_file = sys.argv[4]
except KeyError:
cfg_file = 'plo.cfg'
# if len(sys.argv) > 1:
# vasp_path = sys.argv[1]
# else:
@ -191,9 +217,9 @@ def main():
# raise
signal.signal(signal.SIGINT, sigint_handler)
from dmft_script import dmft_cycle
dmft_mod = importlib.import_module(dmft_script)
run_all(vasp_pid)
run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter)
if __name__ == '__main__':
main()

2
shells/vasp_dmft.bash.in
View File

@ -83,5 +83,5 @@ stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR/vasp" &
PYTRIQS=@CMAKE_INSTALL_PREFIX@/bin/pytriqs
$MPIRUN_CMD -np $NPROC $PYTRIQS -m pytriqs.applications.dft.converters.plovasp.sc_dmft $(jobs -p) $DMFT_SCRIPT || kill %1
$MPIRUN_CMD -np $NPROC $PYTRIQS -m pytriqs.applications.dft.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1