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 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