Cutoff object needs to ensure that cutoff matrix is OK
Description
The following input cutoff-matrix will make the code crash in get_clusters
.
from ase.build import bulk
from hiphive import ClusterSpace
from hiphive.cluster_filter import Cutoffs
cm = [[6.18, 6.18, 6.18, 6.18, 6.18], [0.0, 0.0, 0.0, 0.0, 0.0]]
cs = ClusterSpace(bulk('Al'), Cutoffs(cm))
I think it would be better if the Cutoffs
object performed some sanity checks and raises errors if not all conditions are met.
cc @freeriks
Edited by Paul Erhart