TrajectoryDoc

class emmet.core.molecules.trajectory.TrajectoryDoc(**data)

Bases: PropertyDoc

Parameters:

  • charge (int | None)

  • spin_multiplicity (int | None)

  • natoms (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)

  • nelectrons (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_alphabetical (str | None)

  • formula_pretty (str | None)

  • formula_anonymous (str | None)

  • chemsys (str | None)

  • symmetry (PointGroupData | None)

  • species_hash (str | None)

  • coord_hash (str | None)

  • property_name (str)

  • property_id (str)

  • molecule_id (MPculeID)

  • deprecated (bool)

  • deprecation_reasons (list[str] | None)

  • level_of_theory (LevelOfTheory | None)

  • solvent (str | None)

  • lot_solvent (str | None)

  • last_updated (datetime)

  • origins (list[MolPropertyOrigin])

  • warnings (list[str])

  • num_trajectories (int)

  • species (list[Element | str])

  • geometries (list[list[list[list[float]]]])

  • energies (list[list[float]])

  • forces (list[list[list[list[float]]]])

  • pcm_forces (list[list[list[list[float]]] | None])

  • cds_forces (list[list[list[list[float]]] | None])

  • mulliken_partial_charges (list[list[list[float]] | None])

  • mulliken_partial_spins (list[list[list[float]] | None])

  • resp_partial_charges (list[list[list[float]] | None])

  • dipole_moments (list[list[list[float]] | None])

  • resp_dipole_moments (list[list[list[float]] | None])

property molecules: list[list[Molecule]]

Geometries along the optimization trajectory, represented as pymatgen Molecule objects.

Args:

self

Returns:

list[Molecule]: the optimization trajectory as a list of Molecules

as_trajectories()

Represent this TrajectoryDoc as a list of pymatgen Trajectory objects.

Return type:

list[Trajectory]

Args:

self

Returns:

trajectories (list[Trajectory]): TrajectoryDoc represented as a collection of pymatgen Trajectory objects

classmethod from_task(task, molecule_id, deprecated=False, **kwargs)

Construct a trajectory document from a task document

Parameters:

  • task (TaskDocument) – document from which force properties can be extracted

  • molecule_id (MPculeID) – MPculeID

  • deprecated (bool) – bool. Is this document deprecated?

  • kwargs – to pass to PropertyDoc

Returns:

model_config: ClassVar[ConfigDict] = {}

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