VolumetricArchive

class emmet.archival.volumetric.VolumetricArchive(**data)

Bases: Archiver, ChgcarLike

Archive a volumetric data / CHGCAR-like object.

Can archive pymatgen.io.common.VolumetricData or emmet.core.vasp.models.ChgcarLike objects.

While the name of this file suggests a common I/O purpose, the structure of the pymatgen object and its Archiver are meant for VASP data.

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)

to_arrow()

Convert data to an arrow table.

Return type:

Table

classmethod from_arrow(table, pmg_cls=PmgVolumetricData)

Extract data from an arrow table

Return type:

VolumetricData

Parameters:

• table (Table)

• pmg_cls (Type[VolumetricData])

model_config: ClassVar[ConfigDict] = {}

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