TaskDoc

pydantic model autoplex.misc.castep.schema.TaskDoc

Document containing information on structure manipulation using CASTEP.

field structure: Structure = None

Final output structure from the task

field input: InputDoc = None

The input information used to run this job.

field output: OutputDoc = None

The output information from this job.

field task_label: str = None

Description of the CASTEP task (e.g., static, relax)

field dir_name: str | None = None

Directory where the ASE calculations are performed.