AmsetTaskDocument#

pydantic model atomate2.amset.schemas.AmsetTaskDocument[source]#

Definition of VASP task document.

field dir_name: str = None#

The directory for this AMSET 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: dict = None#

The input settings

field transport: TransportData = None#

The transport results

field usage_stats: UsageStats = None#

Timing and memory usage

field mesh: MeshData = None#

Full AMSET mesh data

field converged: bool = None#

Whether the transport results are converged within 10 %

field kpoint_mesh: Tuple[float, float, float] = None#

Interpolated k-point mesh used

field nkpoints: int = None#

Total number of interpolated k-points

field log: str = None#

Full AMSET running log

field is_metal: bool = None#

Whether the system is a metal

field scattering_labels: List[str] = None#

The scattering types used in the calculation

field soc: bool = None#

Whether spin–orbit coupling was included

field structure: Structure = None#

The structure used in this task

classmethod from_directory(dir_name: Union[Path, str], additional_fields: Dict[str, Any] = None, include_mesh: bool = False)[source]#

Create a task document from a directory containing VASP files.

Parameters
dir_namepath or str

The path to the folder containing the calculation outputs.

additional_fieldsdict

Dictionary of additional fields to add to output document.

include_meshbool

Whether to include the full AMSET mesh in the document.

Returns
AmsetTaskDocument

A task document for the amset calculation.