TaskDocument

class atomate2.cp2k.schemas.task.TaskDocument(*, charge=None, spin_multiplicity=None, natoms=None, elements=None, nelements=None, nelectrons=None, composition=None, composition_reduced=None, formula_alphabetical=None, formula_pretty=None, formula_anonymous=None, chemsys=None, symmetry=None, species_hash=None, coord_hash=None, nsites=None, volume=None, density=None, density_atomic=None, dir_name=None, last_updated=<factory>, completed_at=None, input=None, output=None, structure=None, state=None, included_objects=None, cp2k_objects=None, entry=None, analysis=None, run_stats=None, orig_inputs=None, task_label=None, tags=None, author=None, icsd_id=None, calcs_reversed=None, transformations=None, custodian=None, additional_json=None, schema='0.0.1')[source]

Bases: StructureMetadata, MoleculeMetadata

Definition of CP2K 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 (SymmetryData | None)

  • species_hash (str | None)

  • coord_hash (str | None)

  • nsites (int | None)

  • volume (float | None)

  • density (float | None)

  • density_atomic (float | None)

  • dir_name (str | None)

  • last_updated (str)

  • completed_at (str | None)

  • input (InputSummary | None)

  • output (OutputSummary | None)

  • structure (Structure | Molecule)

  • state (Status | None)

  • included_objects (list[Cp2kObject] | None)

  • cp2k_objects (dict[Cp2kObject, Any] | None)

  • entry (ComputedEntry | None)

  • analysis (AnalysisSummary | None)

  • run_stats (dict[str, RunStatistics] | None)

  • orig_inputs (dict[str, Cp2kInput] | None)

  • task_label (str | None)

  • tags (list[str] | None)

  • author (str | None)

  • icsd_id (str | None)

  • calcs_reversed (list[Calculation] | None)

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

  • custodian (Any)

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

  • schema (str)

classmethod from_directory(dir_name, volumetric_files=_VOLUMETRIC_FILES, store_additional_json=SETTINGS.CP2K_STORE_ADDITIONAL_JSON, additional_fields=None, **cp2k_calculation_kwargs)[source]

Create a task document from a directory containing CP2K files.

Parameters:

  • dir_name (Path | str) – The path to the folder containing the calculation outputs.

  • store_additional_json (bool) – Whether to store additional JSON files found in the calculation directory.

  • volumetric_files (tuple[str, ...]) – Volumetric files to search for.

  • additional_fields (dict[str, Any]) – dictionary of additional fields to add to output document.

  • **cp2k_calculation_kwargs – Additional parsing options that will be passed to the Calculation.from_cp2k_files function.

Returns:

A task document for the calculation.

Return type:

Cp2kTaskDoc

static get_entry(calc_docs, job_id=None)[source]

Get a computed entry from a list of CP2K calculation documents.

Parameters:

  • calc_docs (list[Calculation]) – A list of CP2K calculation documents.

  • job_id (str | None) – The job identifier.

Returns:

A computed entry.

Return type:

ComputedEntry

model_config = {}

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