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.

Validators:

• load_default_settings » all fields

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

File to load alternative defaults from.

field PHONON_SYMPREC: float = 0.001

Symmetry precision for spglib symmetry finding.

field SYMPREC: float = 0.1

Symmetry precision for spglib symmetry finding.

field BANDGAP_TOL: float = 0.0001

Tolerance for determining if a material is a semiconductor or metal

field CUSTODIAN_SCRATCH_DIR: str | None = 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 = 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_RUN_DDEC6: bool = False

Whether to run the DDEC6 program when parsing VASP calculations.Requires the chargemol executable to be on the path.

field DDEC6_ATOMIC_DENSITIES_DIR: str | None = None

Directory where the atomic densities are stored.

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 VASP_INHERIT_INCAR: bool = False

Whether to inherit INCAR settings from previous calculation. This might be useful to port Custodian fixes to child jobs but can also be dangerous e.g. when switching from GGA to meta-GGA or relax to static jobs.Can be overridden on a per-job basis via the inherit_incar keyword of VaspInputGenerator.

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 AIMS_CMD: str = 'aims.x > aims.out'

The default command used run FHI-aims

field ELASTIC_FITTING_METHOD: str = 'finite_difference'

Elastic constant fitting method

field AMSET_SETTINGS_UPDATE: dict | None = None

Additional settings applied to AMSET settings file.

field ABINIT_MPIRUN_CMD: str | None = None

Mpirun command.

field ABINIT_CMD: str = 'abinit'

Abinit command.

field ABINIT_MRGDDB_CMD: str = 'mrgddb'

Mrgddb command.

field ABINIT_ANADDB_CMD: str = 'anaddb'

Anaddb command.

field ABINIT_COPY_DEPS: bool = False

Copy (True) or link file dependencies between jobs.

field ABINIT_AUTOPARAL: bool = False

Use autoparal to determine optimal parallel configuration.

field ABINIT_ABIPY_MANAGER_FILE: str | None = None

Config file for task manager of abipy.

field ABINIT_MAX_RESTARTS: int = 5

Maximum number of restarts of a job.

field QCHEM_CMD: str = 'qchem'

Command to run standard version of qchem.

field QCHEM_CUSTODIAN_MAX_ERRORS: int = 5

Maximum number of errors to correct before custodian gives up

field QCHEM_MAX_CORES: int = 4

Maximum number of cores for QCJob

field QCHEM_HANDLE_UNSUCCESSFUL: 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 QCHEM_STORE_ADDITIONAL_JSON: bool = True

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