CoreCalculationOutput

class emmet.core.vasp.calculation.CoreCalculationOutput(**data)

Bases: BaseModel

Document defining core VASP calculation outputs.

Parameters:

• bandgap (float | None)

• cbm (float | None)

• density (float | None)

• direct_gap (float | None)

• dos_properties (Annotated[dict[str, dict[str, dict[str, float]]] | None, BeforeValidator(func=~emmet.core.vasp.calculation._deser_dos_properties, json_schema_input_type=PydanticUndefined)])

• efermi (float | None)

• energy (float | None)

• energy_per_atom (float | None)

• epsilon_ionic (list[list[float]] | None)

• epsilon_static (list[list[float]] | None)

• epsilon_static_wolfe (list[list[float]] | None)

• frequency_dependent_dielectric (FrequencyDependentDielectric | None)

• is_gap_direct (bool | None)

• is_metal (bool | None)

• locpot (dict[str, list[float]] | None)

• mag_density (float | None)

• optical_absorption_coeff (list[float] | None)

• outcar (TypedOutcarDict | 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)

• transition (str | None)

• vbm (float | None)

model_config: ClassVar[ConfigDict] = {}

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