phonons

Module to describe the effect of temperature on the atomic positions.

Functions

all_keys_are_ints(props)
atom_property_dict_to_atom_property_array(...)
ensure_all_values_are_tuples(props)
validate_per_atom_property(atoms, props[, ...])
validate_seeds(seeds[, num_seeds])
validate_sigmas(atoms, sigmas[, return_array])	Validate the standard deviations of displacement for atoms in an atomic structure.

Classes

AtomsEnsemble(trajectory[, ensemble_mean, ...])	Frozen phonons based on a molecular dynamics simulation.
BaseFrozenPhonons(atomic_numbers, cell[, ...])	Base class for frozen phonons.
DummyFrozenPhonons(atoms[, num_configs])	Class to allow all potentials to be treated in the same way.
FrozenPhonons(atoms, num_configs, sigmas[, ...])	The frozen phonons randomly displace the atomic positions to emulate thermal vibrations.