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.


The path to the folder containing the calculation outputs.


Whether to store additional json files found in the calculation directory.


Volumetric files to search for.


Dictionary of additional fields to add to output document.


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


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.


A list of VASP calculation documents.


The job identifier.


A computed entry.