NebIntermediateImagesDoc

class emmet.core.neb.NebIntermediateImagesDoc(**data)

Bases: BaseModel

Schema for high-level intermediate image NEB data.

Parameters:

  • energies (list[float] | None)

  • images (list[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)

  • initial_images (list[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)

  • calculations (list[Calculation] | None)

  • dir_name (str | None)

  • directories (list[str] | None)

  • state (TaskState | None)

  • neb_method (NebMethod | None)

  • orig_inputs (OrigInputs | None)

  • objects (list[dict[VaspObject, Any]] | None)

  • inputs (InputDoc | None)

  • custodian (list[CustodianDoc] | None)

  • completed_at (Annotated[datetime | None, FieldInfo(annotation=NoneType, required=False, default_factory=utcnow), BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

  • task_label (str | None)

classmethod from_directory(dir_name, volumetric_files=_VOLUMETRIC_FILES, store_calculations=True, **kwargs)

Return an NebTaskDoc from a single NEB calculation directory.

This method populates only the image energies and calculations fields, and the endpoint structures.

Return type:

Self

Parameters:

  • dir_name (str | Path)

  • volumetric_files (Sequence[str])

  • store_calculations (bool)

model_config: ClassVar[ConfigDict] = {}

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