casm.vasp.run

casm.vasp.run(jobdir=None, stdout='std.out', stderr='std.err', npar=None, ncore=None, command=None, ncpus=None, kpar=None, poll_check_time=5.0, err_check_time=60.0, err_types=None)

Run vasp using subprocess.

The ‘command’ is executed in the directory ‘jobdir’.

Args:

jobdir: directory to run vasp. If jobdir is None, the current directory is used. stdout: filename to write to. If stdout is None, “std.out” is used. stderr: filename to write to. If stderr is None, “std.err” is used. npar: (int or None) VASP INCAR NPAR setting. If npar is None, then NPAR is removed from INCAR kpar: (int or None) VASP INCAR KPAR setting. If kpar is None, then KPAR is removed from INCAR ncore: (int or None) VASP INCAR NCORE setting. If not npar is None or ncore is None, then NCORE is removed from INCAR command: (str or None) vasp execution command

If command != None: then ‘command’ is run in a subprocess Else, if ncpus == 1, then command = “vasp” Else, command = “mpirun -np {NCPUS} vasp”

ncpus: (int) if ‘{NCPUS}’ is in ‘command’ string, then ‘ncpus’ is substituted in the command.

if ncpus==None, $PBS_NP is used if it exists, else 1

poll_check_time: how frequently to check if the vasp job is completed err_check_time: how frequently to parse vasp output to check for errors err_types: List of error types to check for. Supported errors: ‘IbzkptError’, ‘SubSpaceMatrixError’, ‘NbandsError’. Default: None, in which case only SubSpaceMatrixErrors are checked.