AbsorptionDoc

class emmet.core.absorption.AbsorptionDoc(**data)

Bases: PropertyDoc

Absorption spectrum based on frequency dependent dielectric function calculations.

Parameters:

  • builder_meta (EmmetMeta | None)

  • 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)

  • material_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)

  • deprecated (bool)

  • deprecation_reasons (list[DeprecationMessage | str] | None)

  • last_updated (Annotated[datetime, FieldInfo(annotation=NoneType, required=False, default_factory=utcnow), BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

  • origins (list[PropertyOrigin] | None)

  • warnings (list[str])

  • structure (Annotated[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, SkipJsonSchema()])

  • property_name (str)

  • task_id (str)

  • energies (list[float])

  • energy_max (float)

  • absorption_coefficient (list[float])

  • average_imaginary_dielectric (list[float])

  • average_real_dielectric (list[float])

  • bandgap (float | None)

  • nkpoints (float | None)

classmethod from_structure(energies, task_id, real_d, imag_d, absorption_co, bandgap, structure, nkpoints, material_id=None, **kwargs)

Builds a materials document using a minimal amount of information.

Note that structure is stored as a private attr, and will not be included in PropertyDoc().model_dump()

Parameters:

  • energies (list)

  • task_id (str)

  • real_d (list[np.ndarray])

  • imag_d (list[np.ndarray])

  • absorption_co (list)

  • bandgap (float)

  • structure (Structure)

  • nkpoints (float)

  • material_id (IdentifierType | None)

model_config: ClassVar[ConfigDict] = {}

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