ValueError when building ClusterSpace for BCC vacancy structure
When running a bcc vacancy structure, ClusterSpace crashed with the following error:
ValueError: [9, 0, 1, 0] is not in list
I've attached the input structure and the crash should be reproducible with
from ase.io import read from hiphive import ClusterSpace atoms = read('POSCAR_bcc_vacancy') cs = ClusterSpace(atoms, [5.0])
Numerics, the input cell contains scaled coordinates close to 1 which mess with some checks.
Asserts, more asserts and some extra asserts.