CoreTaskDoc

class emmet.core.tasks.CoreTaskDoc(**data)

Bases: StructureMetadata

Calculation-level details about VASP calculations that power the Materials Project.

Parameters:

• nsites (int | None)

• elements (list[Annotated[ElementTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, return_type=str, when_used=always)]] | None)

• nelements (int | None)

• composition (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• composition_reduced (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• formula_pretty (str | None)

• formula_anonymous (str | None)

• chemsys (str | None)

• volume (float | None)

• density (float | None)

• density_atomic (float | None)

• symmetry (SymmetryData | None)

• batch_id (str | None)

• calc_type (CalcType | None)

• completed_at (Annotated[datetime | None, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• dir_name (str | None)

• icsd_id (int | None)

• input (CalculationInput | None)

• last_updated (Annotated[datetime, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• orig_inputs (CalculationInput | None)

• output (CoreCalculationOutput | None)

• run_type (RunType | None)

• structure (Annotated[StructureTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedStructureDict, when_used=always)] | None)

• tags (list[str] | None)

• task_id (Annotated[MPID | AlphaID, BeforeValidator(func=~emmet.core.types.typing._fault_tolerant_id_serde, json_schema_input_type=PydanticUndefined), PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=PydanticUndefined, when_used=always)] | None)

• task_type (TaskType | CalcType | None)

• transformations (Annotated[dict[str, Any] | None, BeforeValidator(func=~emmet.core.types.typing._deser_json_like, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.typing._ser_json_like, return_type=PydanticUndefined, when_used=always)])

• vasp_objects (Annotated[dict[VaspObject, Any] | None, BeforeValidator(func=~emmet.core.types.typing._deser_json_like, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.typing._ser_json_like, return_type=PydanticUndefined, when_used=always)])

classmethod from_directory(dir_name, volumetric_files=_VOLUMETRIC_FILES, **vasp_calculation_kwargs)

Create a CoreTaskDoc and corresponding CoreTrajectory from a directory containing VASP files.

Only parses a single calculation. Use TaskDoc.from_directory(…) to parse multiple calculations.

Return type:

tuple[Self, RelaxTrajectory]

Parameters:

• dir_name (Path | str)

• volumetric_files (tuple[str, ...])

Parameters

dir_name

The path to the folder containing the calculation outputs.

volumetric_files

Volumetric files to search for.

**vasp_calculation_kwargs

Additional parsing options that will be passed to the Calculation.from_vasp_files function.

Returns

CoreTaskDoc

A slim task document for the calculation.

RelaxTrajectory

A low memory document for the calculation’s trajectory.

model_config: ClassVar[ConfigDict] = {}

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