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.

dir_namepath or str

The path to the folder containing the calculation outputs.


Dictionary of additional fields to add to output document.


Whether to include the full AMSET mesh in the document.


A task document for the amset calculation.