TaskDocument

class emmet.core.qchem.task.TaskDocument(**data)

Bases: BaseTaskDocument, MoleculeMetadata

Definition of a Q-Chem task document

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)

  • builder_meta (EmmetMeta | None)

  • calc_code (str)

  • version (str | None)

  • dir_name (str | None)

  • task_id (MPID | MPculeID | None)

  • completed (bool)

  • completed_at (Annotated[datetime | None, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

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

  • is_valid (bool)

  • state (QChemStatus | None)

  • cputime (float | None)

  • walltime (float | None)

  • calcs_reversed (list[dict])

  • orig (dict[str, Any])

  • output (OutputSummary)

  • critic2 (dict[str, Any] | None)

  • custom_smd (str | None)

  • special_run_type (str | None)

  • smiles (str | None)

  • tags (Any | None)

  • warnings (dict[str, bool] | None)

model_config: ClassVar[ConfigDict] = {}

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