ForceFieldTaskDocument

pydantic model atomate2.forcefields.schemas.ForceFieldTaskDocument[source]

Document containing information on structure relaxation using a force field.

field structure: Structure = None

Final output structure from the task

field input: InputDoc = None

The inputted information used to run this job.

field output: OutputDoc = None

The outputted information from this relaxation job.

field forcefield_name: str = None

name of the interatomic potential used for relaxation.

field forcefield_version: str = None

version of the interatomic potential used for relaxation.

field dir_name: str | None = None

Directory where the force field calculations are performed.

field included_objects: list[ForcefieldObject] | None = None

list of forcefield objects included with this task document

field forcefield_objects: dict[ForcefieldObject, Any] | None = None

Forcefield objects associated with this task

field is_force_converged: bool | None = None

Whether the calculation is converged with respect to interatomic forces.

classmethod from_ase_compatible_result(forcefield_name, result, relax_cell, steps, relax_kwargs=None, optimizer_kwargs=None, fix_symmetry=False, symprec=1e-2, ionic_step_data=('energy', 'forces', 'magmoms', 'stress', 'structure'), store_trajectory=StoreTrajectoryOption.NO, **task_document_kwargs)[source]

Create a ForceFieldTaskDocument for a Task that has ASE-compatible outputs.

Parameters:

  • forcefield_name (str) – Name of the force field used.

  • result (dict) – The outputted results from the task.

  • relax_cell (bool) – Whether the cell shape/volume was allowed to change during the task.

  • fix_symmetry (bool) – Whether to fix the symmetry of the structure during relaxation.

  • symprec (float) – Tolerance for symmetry finding in case of fix_symmetry.

  • steps (int) – Maximum number of ionic steps allowed during relaxation.

  • relax_kwargs (dict) – Keyword arguments that will get passed to Relaxer.relax.

  • optimizer_kwargs (dict) – Keyword arguments that will get passed to Relaxer().

  • ionic_step_data (tuple) – Which data to save from each ionic step.

  • store_trajectory (StoreTrajectoryOption) – whether to set the StoreTrajectoryOption

  • task_document_kwargs (dict) – Additional keyword args passed to ForceFieldTaskDocument().

Return type:

Self