core.components.calculate.recipes.relax

core.components.calculate.recipes.relax#

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This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Functions#

relax_atoms(→ ase.Atoms)

Simple helper function to run relaxations and return the relaxed Atoms

Module Contents#

core.components.calculate.recipes.relax.relax_atoms(atoms: ase.Atoms, steps: int = 500, fmax: float = 0.02, optimizer_cls: type[ase.optimize.Optimizer] | None = None, fix_symmetry: bool = False, cell_filter_cls: type[ase.filters.Filter] | None = None) → ase.Atoms#

Simple helper function to run relaxations and return the relaxed Atoms

Parameters:

  • atoms – ASE atoms with a calculator

  • steps – max number of relaxation steps

  • fmax – force convergence threshold

  • optimizer_cls – ASE optimizer. Default FIRE

  • fix_symmetry – fix structure symmetry in relaxation: Default False

  • cell_filter_cls – An instance of an ASE filter.

Returns:

relaxed atoms

Return type:

Atoms

Contents