diff --git a/src/pymatgen/io/icet.py b/src/pymatgen/io/icet.py index 6ff7cf511d9..5869fae5962 100644 --- a/src/pymatgen/io/icet.py +++ b/src/pymatgen/io/icet.py @@ -218,10 +218,16 @@ def get_icet_sqs_obj(self, material: Atoms | Structure, cluster_space: _ClusterS material = AseAtomsAdaptor.get_atoms(material) cluster_space = cluster_space or self._get_cluster_space() + + orb_data_as_list = None + if hasattr(cluster_space, "orbit_data"): # icet <= 2 + orb_data_as_list = cluster_space.orbit_data + elif hasattr(cluster_space, "as_list"): # icet >= 3 + orb_data_as_list = cluster_space.as_list return compare_cluster_vectors( - cv_1=cluster_space.get_cluster_vector(material), - cv_2=self.sqs_vector, - orbit_data=cluster_space.orbit_data, + cluster_space.get_cluster_vector(material), + self.sqs_vector, + orb_data_as_list, **self._sqs_obj_kwargs, )