xnn.ffnn.common.frc.canonical_key# xnn.ffnn.common.frc.canonical_key(symmetry, atoms)[source]# Order an atom-type key canonically under a symmetry. Mirrors the SEAMM conventions so that keys written in either orientation in a file resolve to the same entry. Parameters: symmetry (str) – See register_section_schema(). atoms (sequence of str) – The key columns as written. Returns: key (tuple of str) – The canonical key. flipped (bool) – Whether the order was changed. Return type: tuple[tuple, bool]
