TaskDocument

pydantic model atomate2.cp2k.schemas.task.TaskDocument

Definition of CP2K task document.

field dir_name: str | None = None

The directory for this CP2K task

field last_updated: str [Optional]

Timestamp for this task document was last updated

field completed_at: str | None = None

Timestamp for when this task was completed

field input: InputSummary | None = None

The input to the first calculation

field output: OutputSummary | None = None

The output of the final calculation

field structure: Structure | Molecule = None

Final output structure from the task

field state: Status | None = None

State of this task

field included_objects: list[Cp2kObject] | None = None

list of CP2K objects included with this task document

field cp2k_objects: dict[Cp2kObject, Any] | None = None

CP2K objects associated with this task

field entry: ComputedEntry | None = None

The ComputedEntry from the task doc

field analysis: AnalysisSummary | None = None

Summary of structural relaxation and forces

field run_stats: dict[str, RunStatistics] | None = None

Summary of runtime statistics for each calculation in this task

field orig_inputs: dict[str, Cp2kInput] | None = None

Summary of the original CP2K inputs written by custodian

field task_label: str | None = None

A description of the task

field tags: list[str] | None = None

Metadata tags for this task document

field author: str | None = None

Author extracted from transformations

field icsd_id: str | None = None

International crystal structure database id of the structure

field calcs_reversed: list[Calculation] | None = None

The inputs and outputs for all CP2K runs in this task.

field transformations: dict[str, Any] | None = None

Information on the structural transformations, parsed from a transformations.json file

field custodian: Any = None

Information on the custodian settings used to run this calculation, parsed from a custodian.json file

field additional_json: dict[str, Any] | None = None

Additional json loaded from the calculation directory

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

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] | None) – 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)

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