AmsetTaskDocument

class atomate2.amset.schemas.AmsetTaskDocument(*, nsites=None, elements=None, nelements=None, composition=None, composition_reduced=None, formula_pretty=None, formula_anonymous=None, chemsys=None, volume=None, density=None, density_atomic=None, symmetry=None, dir_name=None, last_updated=<factory>, completed_at=None, input=None, transport=None, usage_stats=None, mesh=None, converged=None, kpoint_mesh=None, nkpoints=None, log=None, is_metal=None, scattering_labels=None, soc=None, structure=None, schema='0.0.1')[source]

Bases: StructureMetadata

Definition of VASP task document.

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)

  • dir_name (str)

  • last_updated (str)

  • completed_at (str)

  • input (dict)

  • transport (TransportData)

  • usage_stats (UsageStats)

  • mesh (MeshData)

  • converged (bool)

  • kpoint_mesh (tuple[float, float, float])

  • nkpoints (int)

  • log (str)

  • is_metal (bool)

  • scattering_labels (list[str])

  • soc (bool)

  • structure (Structure)

  • schema (str)

classmethod from_directory(dir_name, additional_fields=None, include_mesh=False)[source]

Create a task document from a directory containing VASP files.

Parameters:

  • dir_name (path or str) – The path to the folder containing the calculation outputs.

  • additional_fields (dict) – dictionary of additional fields to add to output document.

  • include_mesh (bool) – Whether to include the full AMSET mesh in the document.

Returns:

A task document for the amset calculation.

Return type:

AmsetTaskDocument

model_config = {}

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