orgdisord.utils.get_molecules#

orgdisord.utils.get_molecules(atoms: ase.atoms.Atoms, use_cell_indices: bool = True)[source]#

Get the molecules from an atoms object.

Parameters

  • atoms (Atoms) – The atoms object.

  • use_cell_indices (bool) – Whether to connect molecules across periodic boundaries.

Returns

A list of atoms objects, each corresponding to a molecule within Atoms.

Return type

list