#!/usr/bin/env python3
import argparse
from custodian import Custodian
from custodian.vasp.handlers import (
FrozenJobErrorHandler,
NonConvergingErrorHandler,
PositiveEnergyErrorHandler,
StdErrHandler,
UnconvergedErrorHandler,
VaspErrorHandler,
WalltimeHandler,
)
from custodian.vasp.jobs import VaspJob as cvj
from custodian.vasp.validators import VaspFilesValidator, VasprunXMLValidator
handlers = [
VaspErrorHandler(),
FrozenJobErrorHandler(),
StdErrHandler(),
NonConvergingErrorHandler(),
WalltimeHandler(),
PositiveEnergyErrorHandler(),
UnconvergedErrorHandler(),
]
validators = [VaspFilesValidator(), VasprunXMLValidator()]
[docs]
def runvasp(
cmd,
opt=False,
max_errors=3,
backup=False,
auto_gamma=False,
auto_npar=False,
ediffg=-0.05,
):
"""Cmd example:
cmd=['mpirun', '-np', '32' , '-machinefile', 'hosts','vasp_std'].
"""
if opt:
jobs = cvj.full_opt_run(
cmd,
auto_npar=auto_npar,
ediffg=ediffg,
backup=backup,
auto_gamma=auto_gamma,
)
else:
jobs = [cvj(cmd, auto_npar=auto_npar, backup=backup, auto_gamma=auto_gamma)]
c = Custodian(handlers, jobs, validators=validators, max_errors=max_errors)
c.run()
def __main():
parser = argparse.ArgumentParser()
parser.add_argument(
"CMD",
type=str,
help="""The command for runing vasp, e.g.,
'mpirun -np 32 /path/vasp_std' or
'srun /path/vasp_std'
""",
)
parser.add_argument(
"MAXERR", type=int, help="The maximum error time for runing vasp"
)
args = parser.parse_args()
cmd = args.CMD.split()
runvasp(cmd=cmd, max_errors=args.MAXERR)
if __name__ == "__main__":
__main()
# vasp="/sharedext4/vasp/vasp.5.4.4/bin/vasp_std"
# runvasp(cmd=['srun', vasp],max_errors=3,backup=True)
# runvasp(cmd=['mpirun', '-np', ncpu, fp_cmd],max_errors=max_errors)
