ChgcarLike

class emmet.core.vasp.models.ChgcarLike(**data)

Bases: BaseModel

Model for VASP CHGCAR-like data.

Includes CHGCAR, CHG, LOCPOT, ELFCAR, AECCAR0, AECCAR1, AECCAR2, POT. All volumetric data is flattened upon storage in the model from a rank-3 tensor. C-order is used throughout.

Parameters:

  • identifier (str | None)

  • labels (list[VolumetricLabel] | None)

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

  • data_rank (list[tuple[int, int, int]] | None)

  • data_aug (list[list[AugChargeData] | None] | 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)

classmethod from_pmg(vd, **kwargs)

Convert generic pymatgen volumetric data to an archive format.

Return type:

Self

Parameters:

vd (PmgVolumetricData)

to_pmg(pmg_cls=PmgVolumetricData)

Convert to a pymatgen VolumetricData-derived object.

Return type:

VolumetricData

Parameters:

pmg_cls (Callable)

model_config: ClassVar[ConfigDict] = {}

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