run_vasp#

atomate2.vasp.run.run_vasp(job_type: JobType | str = JobType.NORMAL, vasp_cmd: str = SETTINGS.VASP_CMD, vasp_gamma_cmd: str = SETTINGS.VASP_GAMMA_CMD, max_errors: int = SETTINGS.VASP_CUSTODIAN_MAX_ERRORS, scratch_dir: Optional[str] = SETTINGS.CUSTODIAN_SCRATCH_DIR, handlers: Sequence[custodian.custodian.ErrorHandler] = _DEFAULT_HANDLERS, validators: Sequence[custodian.custodian.Validator] = _DEFAULT_VALIDATORS, wall_time: Optional[int] = None, vasp_job_kwargs: Optional[dict[str, Any]] = None, custodian_kwargs: Optional[dict[str, Any]] = None)[source]#

Run VASP.

Supports running VASP with or without custodian (see JobType).

Parameters
job_typestr or JobType

The job type.

vasp_cmdstr

The command used to run the standard version of vasp.

vasp_gamma_cmdstr

The command used to run the gamma version of vasp.

max_errorsint

The maximum number of errors allowed by custodian.

scratch_dirstr

The scratch directory used by custodian.

handlerslist of ErrorHandler

The error handlers used by custodian.

validatorslist of Validator

The validators handlers used by custodian.

wall_timeint

The maximum wall time. If set, a WallTimeHandler will be added to the list of handlers.

vasp_job_kwargsdict

Keyword arguments that are passed to VaspJob.

custodian_kwargsdict

Keyword arguments that are passed to Custodian.