Atomate2Settings

pydantic settings atomate2.settings.Atomate2Settings

Settings for atomate2.

The default way to modify these is to modify ~/.atomate2.yaml. Alternatively, the environment variable ATOMATE2_CONFIG_FILE can be set to point to a yaml file with atomate2 settings.

Lastly, the variables can be modified directly through environment variables by using the “ATOMATE2” prefix. E.g. ATOMATE2_SCRATCH_DIR = path/to/scratch.

field CONFIG_FILE: str = '~/.atomate2.yaml'

File to load alternative defaults from.

field SYMPREC: float = 0.1

Symmetry precision for spglib symmetry finding.

field CUSTODIAN_SCRATCH_DIR: str = None

Path to scratch directory used by custodian.

field VASP_CMD: str = 'vasp_std'

Command to run standard version of VASP.

field VASP_GAMMA_CMD: str = 'vasp_gam'

Command to run gamma-only version of VASP.

field VASP_NCL_CMD: str = 'vasp_ncl'

Command to run non-collinear version of VASP.

field VASP_VDW_KERNEL_DIR: str = None

Path to VDW VASP kernel.

field VASP_INCAR_UPDATES: dict [Optional]

Updates to apply to VASP INCAR files.

field VASP_VOLUME_CHANGE_WARNING_TOL: float = 0.2

Maximum volume change allowed in VASP relaxations before the calculation is tagged with a warning

field VASP_HANDLE_UNSUCCESSFUL: bool | Literal['error'] = 'error'

Three-way toggle on what to do if the job looks OK but is actually unconverged (either electronic or ionic). - True: mark job as COMPLETED, but stop children. - False: do nothing, continue with workflow as normal. ‘error’: throw an error

field VASP_CUSTODIAN_MAX_ERRORS: int = 5

Maximum number of errors to correct before custodian gives up

field VASP_STORE_VOLUMETRIC_DATA: Tuple[str] | None = None

Store data from these files in database if present

field VASP_STORE_ADDITIONAL_JSON: bool = True

Ingest any additional JSON data present into database when parsing VASP directories useful for storing duplicate of FW.json

field VASP_RUN_BADER: bool = False

Whether to run the Bader program when parsing VASP calculations.Requires the bader executable to be on the path.

field VASP_ZIP_FILES: bool | Literal['atomate'] = 'atomate'

Determine if the files in folder are being compressed. If True all the files are compressed. If ‘atomate’ only a selection of files related to the simulation will be compressed. If False no file is compressed.

field LOBSTER_CMD: str = 'lobster'

Command to run standard version of VASP.

field LOBSTER_CUSTODIAN_MAX_ERRORS: int = 5

Maximum number of errors to correct before custodian gives up

field LOBSTER_ZIP_FILES: bool | Literal['atomate'] = 'atomate'

Determine if the files in folder are being compressed. If True all the files are compressed. If ‘atomate’ only a selection of files related to the simulation will be compressed. If False no file is compressed.

field CP2K_CMD: str = 'cp2k.psmp'

Command to run the MPI version of cp2k

field CP2K_RUN_BADER: bool = False

Whether to run the Bader program when parsing CP2K calculations.Requires the bader executable to be on the path.

field CP2K_INPUT_UPDATES: dict [Optional]

Updates to apply to cp2k input files.

field CP2K_RELAX_MAX_FORCE: float = 0.25

Maximum force allowed on each atom for successful structure optimization

field CP2K_VOLUME_CHANGE_WARNING_TOL: float = 0.2

Maximum volume change allowed in CP2K relaxations before the calculation is tagged with a warning

field CP2K_HANDLE_UNSUCCESSFUL: str | bool = 'error'

Three-way toggle on what to do if the job looks OK but is actually unconverged (either electronic or ionic). - True: mark job as COMPLETED, but stop children. - False: do nothing, continue with workflow as normal. ‘error’: throw an error

field CP2K_CUSTODIAN_MAX_ERRORS: int = 5

Maximum number of errors to correct before custodian gives up

field CP2K_STORE_VOLUMETRIC_DATA: Tuple[str] | None = None

Store data from these files in database if present

field CP2K_STORE_ADDITIONAL_JSON: bool = True

Ingest any additional JSON data present into database when parsing CP2K directories useful for storing duplicate of FW.json

field CP2K_ZIP_FILES: bool | Literal['atomate'] = True

Determine if the files in folder are being compressed. If True all the files are compressed. If ‘atomate’ only a selection of files related to the simulation will be compressed. If False no file is compressed.

field ELASTIC_FITTING_METHOD: str = 'finite_difference'

Elastic constant fitting method

field AMSET_SETTINGS_UPDATE: dict = None

Additional settings applied to AMSET settings file.