ElectronicStructureDoc

class emmet.core.electronic_structure.ElectronicStructureDoc(**data)

Bases: PropertyDoc, ElectronicStructureSummary

Definition for a core Electronic Structure Document

Parameters:

  • task_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)])

  • band_gap (float)

  • cbm (float | None)

  • vbm (float | None)

  • efermi (float | None)

  • is_gap_direct (bool)

  • is_metal (bool)

  • magnetic_ordering (Annotated[Ordering, BeforeValidator(func=~emmet.core.electronic_structure.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.electronic_structure.<lambda>, return_type=str, when_used=always)])

  • 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, 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)

  • bandstructure (BandstructureData | None)

  • dos (DosData | None)

classmethod from_bsdos(dos, is_gap_direct, is_metal, material_id=None, origins=[], structures=None, setyawan_curtarolo=None, hinuma=None, latimer_munro=None, **kwargs)

Builds a electronic structure document using band structure and density of states data.

Return type:

Self

Parameters:

  • dos (dict[IdentifierType, CompleteDos])

  • is_gap_direct (bool)

  • is_metal (bool)

  • material_id (IdentifierType | None)

  • origins (list[dict])

  • structures (dict[IdentifierType, Structure] | None)

  • setyawan_curtarolo (dict[IdentifierType, BandStructureSymmLine] | None)

  • hinuma (dict[IdentifierType, BandStructureSymmLine] | None)

  • latimer_munro (dict[IdentifierType, BandStructureSymmLine] | None)

Args:

material_id (AlphaID or MPID): A material ID. dos (dict[AlphaID or MPID, CompleteDos]): Dictionary mapping a calculation (task) ID to a CompleteDos object. is_gap_direct (bool): Direct gap indicator included at root level of document. is_metal (bool): Metallic indicator included at root level of document. structures (dict[AlphaID or MPID, Structure]) = Dictionary mapping a calculation (task) ID to the structures used

as inputs. This is to ensures correct magnetic moment information is included.

setyawan_curtarolo (dict[AlphaID or MPID, BandStructureSymmLine]): Dictionary mapping a calculation (task) ID to a

BandStructureSymmLine object from a calculation run using the Setyawan-Curtarolo k-path convention.

hinuma (dict[AlphaID or MPID, BandStructureSymmLine]): Dictionary mapping a calculation (task) ID to a

BandStructureSymmLine object from a calculation run using the Hinuma et al. k-path convention.

latimer_munro (dict[AlphaID or MPID, BandStructureSymmLine]): Dictionary mapping a calculation (task) ID to a

BandStructureSymmLine object from a calculation run using the Latimer-Munro k-path convention.

origins (list[dict]): Optional origins information for final doc

model_config: ClassVar[ConfigDict] = {}

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