TaskDocument#

pydantic model atomate2.vasp.schemas.task.TaskDocument[source]#

Definition of VASP task document.

field dir_name: str = None#: The directory for this VASP task

field last_updated: str [Optional]#: Timestamp for this task document was last updated

field completed_at: str = None#: Timestamp for when this task was completed

field input: InputSummary = None#: The input to the first calculation

field output: OutputSummary = None#: The output of the final calculation

field structure: Structure = None#: Final output structure from the task

field state: Status = None#: State of this task

field included_objects: List[VaspObject] = None#: List of VASP objects included with this task document

field vasp_objects: Dict[VaspObject, Any] = None#: Vasp objects associated with this task

field entry: ComputedEntry = None#: The ComputedEntry from the task doc

field analysis: AnalysisSummary = None#: Summary of structural relaxation and forces

field run_stats: Dict[str, RunStatistics] = None#: Summary of runtime statistics for each calculation in this task

field orig_inputs: Dict[str, Union[Kpoints, dict, Poscar, List[PotcarSpec]]] = None#: Summary of the original VASP inputs written by custodian

field task_label: str = None#: A description of the task

field tags: List[str] = None#: Metadata tags for this task document

field author: str = None#: Author extracted from transformations

field icsd_id: str = None#: International crystal structure database id of the structure

field calcs_reversed: List[Calculation] = None#: The inputs and outputs for all VASP runs in this task.

field transformations: Dict[str, Any] = 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#: Additional json loaded from the calculation directory

classmethod from_directory(dir_name: Union[Path, str], volumetric_files: Tuple[str, ...] = ('CHGCAR', 'LOCPOT', 'AECCAR0', 'AECCAR1', 'AECCAR2'), store_additional_json: bool = True, additional_fields: Optional[Dict[str, Any]] = None, **vasp_calculation_kwargs) → atomate2.vasp.schemas.task._T[source]#

Create a task document from a directory containing VASP files.

Parameters

dir_name: The path to the folder containing the calculation outputs.
store_additional_json: Whether to store additional json files found in the calculation directory.
volumetric_files: Volumetric files to search for.
additional_fields: Dictionary of additional fields to add to output document.
**vasp_calculation_kwargs: Additional parsing options that will be passed to the Calculation.from_vasp_files function.

Returns

VaspTaskDoc: A task document for the calculation.

static get_entry(calc_docs: List[Calculation], job_id: Optional[str] = None) → ComputedEntry[source]#

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

Parameters

calc_docs: A list of VASP calculation documents.
job_id: The job identifier.

Returns

ComputedEntry: A computed entry.