ForceFieldRelaxMaker

class atomate2.forcefields.jobs.ForceFieldRelaxMaker(name='Force field relax', calculator_kwargs=<factory>, ionic_step_data=('energy', 'forces', 'magmoms', 'stress', 'mol_or_struct'), store_trajectory=StoreTrajectoryOption.NO, tags=None, relax_cell=True, fix_symmetry=False, symprec=0.01, steps=500, relax_kwargs=<factory>, optimizer_kwargs=<factory>, force_field_name=MLFF.Forcefield, task_document_kwargs=<factory>)[source]

Bases: AseRelaxMaker

Base Maker to calculate forces and stresses using any force field.

Should be subclassed to use a specific force field. By default, the code attempts to use the self.force_field_name attr to look up a predefined forcefield. To overwrite this behavior, redefine self.calculator.

Parameters:

  • name (str) – The job name.

  • force_field_name (str or .MLFF) – The name of the force field.

  • relax_cell (bool = True) – Whether to allow the cell shape/volume to change during relaxation.

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

  • symprec (float | None = 1e-2) – 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 AseRelaxer.relax.

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

  • calculator_kwargs (dict) – Keyword arguments that will get passed to the ASE calculator.

  • ionic_step_data (tuple[str,...] or None) – Quantities to store in the TaskDocument ionic_steps. Possible options are “struct_or_mol”, “energy”, “forces”, “stress”, and “magmoms”. “structure” and “molecule” are aliases for “struct_or_mol”.

  • store_trajectory (emmet .StoreTrajectoryOption = "no") – Whether to store trajectory information (“no”) or complete trajectories (“partial” or “full”, which are identical).

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

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

make(structure, prev_dir=None)[source]

Perform a relaxation of a structure using a force field.

Parameters:

  • structure (.Structure) – pymatgen structure.

  • prev_dir (str or Path or None) –

    A previous calculation directory to copy output files from. Unused, just

    added to match the method signature of other makers.

Return type:

ForceFieldTaskDocument

property calculator: Calculator

ASE calculator, can be overwritten by user.