ForceFieldTaskDocument

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

Document containing information on atomistic manipulation using a force field.

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

Create forcefield output for a task that has ASE-compatible outputs.

Parameters:

  • ase_calculator_name (str) – Name of the ASE calculator used.

  • result (AseResult) – The output results from the task.

  • fix_symmetry (bool) – Whether to fix the symmetry of the ions 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

  • tags (list[str] or None) – A list of tags for the task.

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

Return type:

Self | ForceFieldMoleculeTaskDocument