ForceFieldTaskDocument

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

Document containing information on structure manipulation using a force field.

field forcefield_name: str | None = None

name of the interatomic potential used for relaxation.

field forcefield_version: str | None = 'Unknown'

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[AseObject] | None = None

list of forcefield objects included with this task document

field objects: dict[AseObject, 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(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 an AseTaskDoc 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:

ForceFieldTaskDocument

property forcefield_objects: dict[AseObject, Any] | None

Alias objects attr for backwards compatibility.