AmsetTaskDocument

pydantic model atomate2.amset.schemas.AmsetTaskDocument

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, additional_fields=None, include_mesh=False)

Create a task document from a directory containing VASP files.

Parameters:

• dir_name (path or str) – The path to the folder containing the calculation outputs.

• additional_fields (dict) – dictionary of additional fields to add to output document.

• include_mesh (bool) – Whether to include the full AMSET mesh in the document.

Returns:

A task document for the amset calculation.

Return type:

AmsetTaskDocument