NebTaskDoc

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

Bases: NebResult

Define schema for VASP NEB tasks.

Parameters:

  • 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)

  • image_indices (list[int] | None)

  • energies (list[float] | None)

  • state (TaskState | None)

  • neb_method (NebMethod | None)

  • forward_barrier (float | None)

  • reverse_barrier (float | None)

  • barrier_analysis (BarrierAnalysis | None)

  • failure_reasons (list[HopFailureReason] | None)

  • tags (list[str] | None)

  • identifier (str | None)

  • dir_name (str | None)

  • directories (list[str] | None)

  • calculations (list[Calculation] | None)

  • last_updated (Annotated[datetime, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

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

classmethod from_directories(endpoint_directories, neb_directory, volumetric_files=_VOLUMETRIC_FILES, store_calculations=True, **kwargs)

Return an NebTaskDoc from endpoint and NEB calculation directories.

This method populates the endpoint and image fields completely, permitting an analysis of the barrier.

Return type:

Self

Parameters:

  • endpoint_directories (list[str | Path])

  • neb_directory (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].