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.