SummaryDoc

class emmet.core.summary.SummaryDoc(**data)

Bases: MaterialsSummary, ThermoSummary, XASSummary, GBSummary, ElectronicStructureSummary, BandstructureSummary, DosSummary, MagnetismSummary, ElasticitySummary, DielectricSummary, PiezoelectricSummary, SurfacesSummary, OxiStatesSummary, ProvenanceSummary, PhononSummary

Summary information about materials and their properties, useful for materials screening studies and searching.

Parameters:

  • prop_origins (Annotated[list[PropertyOrigin | None], SkipJsonSchema()])

  • phonon_IDs (dict[str, list[Annotated[AlphaID | MPID, BeforeValidator(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, padlen=8), return_type=PydanticUndefined, when_used=always)]]] | None)

  • theoretical (bool)

  • database_IDs (dict[str, list[str]] | None)

  • possible_species (list[str] | None)

  • weighted_surface_energy_EV_PER_ANG2 (float | None)

  • weighted_surface_energy (float | None)

  • weighted_work_function (float | None)

  • surface_anisotropy (float | None)

  • shape_factor (float | None)

  • has_reconstructed (bool | None)

  • e_ij_max (float | None)

  • e_total (float | None)

  • e_ionic (float | None)

  • e_electronic (float | None)

  • n (float | None)

  • bulk_modulus (dict[str, float] | None)

  • shear_modulus (dict[str, float] | None)

  • universal_anisotropy (float | None)

  • homogeneous_poisson (float | None)

  • is_magnetic (bool | None)

  • ordering (str | None)

  • total_magnetization (float | None)

  • total_magnetization_normalized_vol (float | None)

  • total_magnetization_normalized_formula_units (float | None)

  • num_magnetic_sites (int | None)

  • num_unique_magnetic_sites (int | None)

  • types_of_magnetic_species (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)

  • dos (DosData | None)

  • dos_energy_up (float | None)

  • dos_energy_down (float | None)

  • bandstructure (BandstructureData | None)

  • band_gap (float | None)

  • cbm (float | None)

  • vbm (float | None)

  • efermi (float | None)

  • is_gap_direct (bool | None)

  • is_metal (bool | None)

  • grain_boundaries (list[GBSearchData] | None)

  • xas (list[XASSearchData] | None)

  • uncorrected_energy_per_atom (float | None)

  • energy_per_atom (float | None)

  • formation_energy_per_atom (float | None)

  • energy_above_hull (float | None)

  • is_stable (bool)

  • equilibrium_reaction_energy_per_atom (float | None)

  • decomposes_to (list[DecompositionProduct] | None)

  • 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=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, legacy=True, prefix='mp', padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, legacy=True, prefix='mp', padlen=8), 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[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)])

  • property_name (str)

  • task_ids (list[Annotated[AlphaID | MPID, BeforeValidator(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, padlen=8), json_schema_input_type=PydanticUndefined), PlainSerializer(func=functools.partial(<function _fault_tolerant_id_serde at 0x7f75d76d4cc0>, serialize=True, padlen=8), return_type=PydanticUndefined, when_used=always)]])

  • has_props (dict[HasProps, bool] | None)

classmethod from_docs(property_summary_docs, property_shim_docs, **kwargs)
Return type:

Self

Parameters:
Args:
property_summary_docs: List of propery documents with data to

be added to SummaryDoc.

property_shim_docs: List of property shim documents strictly

used to populate has_props.

model_config: ClassVar[ConfigDict] = {}

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

model_post_init(context, /)

This function is meant to behave like a BaseModel method to initialize private attributes.

It takes context as an argument since that’s what pydantic-core passes when calling it.

Return type:

None

Parameters:

  • self (BaseModel)

  • context (Any)

Args:

self: The BaseModel instance. context: The context.