run_qchem

atomate2.qchem.run.run_qchem(job_type=JobType.NORMAL, qchem_cmd=SETTINGS.QCHEM_CMD, max_errors=SETTINGS.QCHEM_CUSTODIAN_MAX_ERRORS, scratch_dir=SETTINGS.CUSTODIAN_SCRATCH_DIR, handlers=_DEFAULT_HANDLERS, qchem_job_kwargs=None, custodian_kwargs=None)[source]

Run QChem.

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

Parameters:

  • job_type (str or .JobType) – The job type.

  • qchem_cmd (str) – The command used to run the standard version of QChem.

  • 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.

  • wall_time (int) – The maximum wall time. If set, a WallTimeHandler will be added to the list of handlers.

  • qchem_job_kwargs (dict) – Keyword arguments that are passed to QCJob.

  • custodian_kwargs (dict) – Keyword arguments that are passed to Custodian.

Return type:

None