run_vasp
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_type
str
orJobType
The job type.
- vasp_cmd
str
The command used to run the standard version of vasp.
- vasp_gamma_cmd
str
The command used to run the gamma version of vasp.
- max_errors
int
The maximum number of errors allowed by custodian.
- scratch_dir
str
The scratch directory used by custodian.
- handlers
list
of
ErrorHandler
The error handlers used by custodian.
- validators
list
of
Validator
The validators handlers used by custodian.
- wall_time
int
The maximum wall time. If set, a WallTimeHandler will be added to the list of handlers.
- vasp_job_kwargs
dict
Keyword arguments that are passed to
VaspJob
.- custodian_kwargs
dict
Keyword arguments that are passed to
Custodian
.
- job_type