- 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 VASP_RELAX_MAX_FORCE: float = 0.25#
Maximum force allowed on each atom for successful structure optimization
- 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: Union[str, bool] = 'fizzle'#
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: Optional[Tuple[str]] = 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.