Atomate2Settings

class atomate2.settings.Atomate2Settings(_case_sensitive=None, _nested_model_default_partial_update=None, _env_prefix=None, _env_prefix_target=None, _env_file=PosixPath('.'), _env_file_encoding=None, _env_ignore_empty=None, _env_nested_delimiter=None, _env_nested_max_split=None, _env_parse_none_str=None, _env_parse_enums=None, _cli_prog_name=None, _cli_parse_args=None, _cli_settings_source=None, _cli_parse_none_str=None, _cli_hide_none_type=None, _cli_avoid_json=None, _cli_enforce_required=None, _cli_use_class_docs_for_groups=None, _cli_exit_on_error=None, _cli_prefix=None, _cli_flag_prefix_char=None, _cli_implicit_flags=None, _cli_ignore_unknown_args=None, _cli_kebab_case=None, _cli_shortcuts=None, _secrets_dir=None, _build_sources=None, *, CONFIG_FILE='~/.atomate2.yaml', PHONON_SYMPREC=0.001, SYMPREC=0.1, BANDGAP_TOL=0.0001, CUSTODIAN_SCRATCH_DIR=None, VASP_CMD='vasp_std', VASP_GAMMA_CMD='vasp_gam', VASP_NCL_CMD='vasp_ncl', VASP_INCAR_UPDATES=<factory>, VASP_VOLUME_CHANGE_WARNING_TOL=0.2, VASP_HANDLE_UNSUCCESSFUL='error', VASP_CUSTODIAN_MAX_ERRORS=5, VASP_STORE_VOLUMETRIC_DATA=None, VASP_STORE_ADDITIONAL_JSON=True, VASP_RUN_BADER=False, VASP_RUN_DDEC6=False, DDEC6_ATOMIC_DENSITIES_DIR=None, VASP_ZIP_FILES='atomate', VASP_INHERIT_INCAR=False, VASP_USE_EMMET_MODELS=False, LOBSTER_CMD='lobster', LOBSTER_CUSTODIAN_MAX_ERRORS=5, LOBSTER_ZIP_FILES='atomate', CP2K_CMD='cp2k.psmp', CP2K_RUN_BADER=False, CP2K_INPUT_UPDATES=<factory>, CP2K_RELAX_MAX_FORCE=0.25, CP2K_VOLUME_CHANGE_WARNING_TOL=0.2, CP2K_HANDLE_UNSUCCESSFUL='error', CP2K_CUSTODIAN_MAX_ERRORS=5, CP2K_STORE_VOLUMETRIC_DATA=None, CP2K_STORE_ADDITIONAL_JSON=True, CP2K_ZIP_FILES=True, AIMS_CMD='aims.x > aims.out', ELASTIC_FITTING_METHOD='finite_difference', AMSET_SETTINGS_UPDATE=None, ABINIT_MPIRUN_CMD=None, ABINIT_CMD='abinit', ABINIT_MRGDDB_CMD='mrgddb', ABINIT_ANADDB_CMD='anaddb', ABINIT_COPY_DEPS=False, ABINIT_AUTOPARAL=False, ABINIT_ABIPY_MANAGER_FILE=None, ABINIT_MAX_RESTARTS=5, ASE_FORCEFIELD_USE_EMMET_MODELS=False, QCHEM_CMD='qchem', QCHEM_CUSTODIAN_MAX_ERRORS=5, QCHEM_MAX_CORES=4, QCHEM_HANDLE_UNSUCCESSFUL='fizzle', QCHEM_STORE_ADDITIONAL_JSON=True)

Bases: BaseSettings

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.

Parameters:

• _case_sensitive (bool | None)

• _nested_model_default_partial_update (bool | None)

• _env_prefix (str | None)

• _env_prefix_target (EnvPrefixTarget | None)

• _env_file (DotenvType | None)

• _env_file_encoding (str | None)

• _env_ignore_empty (bool | None)

• _env_nested_delimiter (str | None)

• _env_nested_max_split (int | None)

• _env_parse_none_str (str | None)

• _env_parse_enums (bool | None)

• _cli_prog_name (str | None)

• _cli_parse_args (bool | list[str] | tuple[str, ...] | None)

• _cli_settings_source (CliSettingsSource[Any] | None)

• _cli_parse_none_str (str | None)

• _cli_hide_none_type (bool | None)

• _cli_avoid_json (bool | None)

• _cli_enforce_required (bool | None)

• _cli_use_class_docs_for_groups (bool | None)

• _cli_exit_on_error (bool | None)

• _cli_prefix (str | None)

• _cli_flag_prefix_char (str | None)

• _cli_implicit_flags (bool | Literal['dual', 'toggle'] | None)

• _cli_ignore_unknown_args (bool | None)

• _cli_kebab_case (bool | Literal['all', 'no_enums'] | None)

• _cli_shortcuts (Mapping[str, str | list[str]] | None)

• _secrets_dir (PathType | None)

• _build_sources (tuple[tuple[PydanticBaseSettingsSource, ...], dict[str, Any]] | None)

• CONFIG_FILE (str)

• PHONON_SYMPREC (float)

• SYMPREC (float)

• BANDGAP_TOL (float)

• CUSTODIAN_SCRATCH_DIR (str | None)

• VASP_CMD (str)

• VASP_GAMMA_CMD (str)

• VASP_NCL_CMD (str)

• VASP_INCAR_UPDATES (dict)

• VASP_VOLUME_CHANGE_WARNING_TOL (float)

• VASP_HANDLE_UNSUCCESSFUL (bool | Literal['error'])

• VASP_CUSTODIAN_MAX_ERRORS (int)

• VASP_STORE_VOLUMETRIC_DATA (tuple[str] | None)

• VASP_STORE_ADDITIONAL_JSON (bool)

• VASP_RUN_BADER (bool)

• VASP_RUN_DDEC6 (bool)

• DDEC6_ATOMIC_DENSITIES_DIR (str | None)

• VASP_ZIP_FILES (bool | Literal['atomate'])

• VASP_INHERIT_INCAR (bool)

• VASP_USE_EMMET_MODELS (bool)

• LOBSTER_CMD (str)

• LOBSTER_CUSTODIAN_MAX_ERRORS (int)

• LOBSTER_ZIP_FILES (bool | Literal['atomate'])

• CP2K_CMD (str)

• CP2K_RUN_BADER (bool)

• CP2K_INPUT_UPDATES (dict)

• CP2K_RELAX_MAX_FORCE (float)

• CP2K_VOLUME_CHANGE_WARNING_TOL (float)

• CP2K_HANDLE_UNSUCCESSFUL (str | bool)

• CP2K_CUSTODIAN_MAX_ERRORS (int)

• CP2K_STORE_VOLUMETRIC_DATA (tuple[str] | None)

• CP2K_STORE_ADDITIONAL_JSON (bool)

• CP2K_ZIP_FILES (bool | Literal['atomate'])

• AIMS_CMD (str)

• ELASTIC_FITTING_METHOD (str)

• AMSET_SETTINGS_UPDATE (dict | None)

• ABINIT_MPIRUN_CMD (str | None)

• ABINIT_CMD (str)

• ABINIT_MRGDDB_CMD (str)

• ABINIT_ANADDB_CMD (str)

• ABINIT_COPY_DEPS (bool)

• ABINIT_AUTOPARAL (bool)

• ABINIT_ABIPY_MANAGER_FILE (str | None)

• ABINIT_MAX_RESTARTS (int)

• ASE_FORCEFIELD_USE_EMMET_MODELS (bool)

• QCHEM_CMD (str)

• QCHEM_CUSTODIAN_MAX_ERRORS (int)

• QCHEM_MAX_CORES (int)

• QCHEM_HANDLE_UNSUCCESSFUL (str | bool)

• QCHEM_STORE_ADDITIONAL_JSON (bool)

model_config = {'arbitrary_types_allowed': True, 'case_sensitive': False, 'cli_avoid_json': False, 'cli_enforce_required': False, 'cli_exit_on_error': True, 'cli_flag_prefix_char': '-', 'cli_hide_none_type': False, 'cli_ignore_unknown_args': False, 'cli_implicit_flags': False, 'cli_kebab_case': False, 'cli_parse_args': None, 'cli_parse_none_str': None, 'cli_prefix': '', 'cli_prog_name': None, 'cli_shortcuts': None, 'cli_use_class_docs_for_groups': False, 'enable_decoding': True, 'env_file': None, 'env_file_encoding': None, 'env_ignore_empty': False, 'env_nested_delimiter': None, 'env_nested_max_split': None, 'env_parse_enums': None, 'env_parse_none_str': None, 'env_prefix': 'atomate2_', 'env_prefix_target': 'variable', 'extra': 'forbid', 'json_file': None, 'json_file_encoding': None, 'nested_model_default_partial_update': False, 'protected_namespaces': ('model_validate', 'model_dump', 'settings_customise_sources'), 'secrets_dir': None, 'toml_file': None, 'validate_default': True, 'yaml_config_section': None, 'yaml_file': None, 'yaml_file_encoding': None}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

classmethod load_default_settings(values)

Load settings from file or environment variables.

Loads settings from a root file if available and uses that as defaults in place of built-in defaults.

This allows setting of the config file path through environment variables.

Parameters:

values (dict[str, Any])

Return type:

dict[str, Any]