TaskDoc

class emmet.core.qc_tasks.TaskDoc(**data)

Bases: MoleculeMetadata

Calculation-level details about QChem calculations that would eventually take over the TaskDocument implementation

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)

  • dir_name (str | Path | None)

  • state (QChemStatus | None)

  • calcs_reversed (list[Calculation] | None)

  • task_type (CalcType | TaskType | None)

  • orig_inputs (CalculationInput | dict[str, Any] | None)

  • input (InputDoc | None)

  • output (OutputDoc | None)

  • custodian (list[CustodianDoc] | None)

  • critic2 (dict[str, Any] | None)

  • custom_smd (str | dict[str, Any] | None)

  • additional_fields (dict[str, Any] | None)

classmethod from_directory(dir_name, validate_lot=True, store_additional_json=True, additional_fields=None, **qchem_calculation_kwargs)

Create a task document from a directory containing QChem files.

Return type:

Self

Parameters:

  • dir_name (Path | str)

  • validate_lot (bool)

  • store_additional_json (bool)

  • additional_fields (dict[str, Any])

Parameters

dir_name

The path to the folder containing the calculation outputs.

validate_lot

Flag for matching the basis and functional with the list of functionals consistent with MPCules. Defaults to True. Change to False if you want to create a TaskDoc with other basis sets and functionals.

store_additional_json

Whether to store additional json files in the calculation directory.

additional_fields

Dictionary of additional fields to add to output document.

**qchem_calculation_kwargs

Additional parsing options that will be passed to the Calculation.from_qchem_files function.

Returns

QChemTaskDoc

A task document for the calculation

static get_entry(calcs_reversed, task_id=None)

Get a computed entry from a list of QChem calculation documents.

Return type:

dict

Parameters:

  • calcs_reversed (list[Calculation])

  • task_id (str | None)

Parameters

calcs_reversed

A list of QChem calculation documents in reverse order.

task_id

The job identifier

Returns

Dict

A dict of computed entries

model_config: ClassVar[ConfigDict] = {}

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