Source code for

from ase import Atoms
from ase.constraints import ExpCellFilter
from ase.optimize import BFGS, LBFGS, FIRE, GPMin
from ase.optimize.sciopt import SciPyFminBFGS

[docs]def relax_structure(structure: Atoms, fmax: float = 0.001, steps: int = 500, minimizer: str = 'bfgs', constant_cell: bool = False, constant_volume: bool = False, **kwargs) -> None: """Relaxes the given structure. Parameters ---------- structure atomic configuration to relax fmax if the absolute force for all atoms falls below this value the relaxation is stopped steps maximum number of relaxation steps the minimizer is allowed to take minimizer minimizer to use; possible values: 'bfgs', 'lbfgs', 'fire', 'gpmin', 'bfgs-scipy' constant_cell if True do not relax the cell or the volume constant_volume if True relax the cell shape but keep the volume constant kwargs keyword arguments to be handed over to the minimizer; possible arguments can be found in the `ASE documentation <>`_ """ if structure.calc is None: raise ValueError('Structure has no attached calculator object') if constant_cell: ucf = structure else: ucf = ExpCellFilter(structure, constant_volume=constant_volume) kwargs['logfile'] = kwargs.get('logfile', None) if minimizer == 'bfgs': dyn = BFGS(ucf, **kwargs), steps=steps) elif minimizer == 'lbfgs': dyn = LBFGS(ucf, **kwargs), steps=steps) elif minimizer == 'bfgs-scipy': dyn = SciPyFminBFGS(ucf, **kwargs), steps=steps) elif minimizer == 'fire': dyn = FIRE(ucf, **kwargs), steps=steps) elif minimizer == 'gpmin': dyn = GPMin(ucf, **kwargs), steps=steps) else: raise ValueError(f'Unknown minimizer: {minimizer}')