def test_get_voronoi_nodes(self): vor_node_struct, vor_edge_center_struct, vor_face_center_struct = \ get_voronoi_nodes(self.structure, self.rad_dict) self.assertIsInstance(vor_node_struct, Structure) self.assertIsInstance(vor_edge_center_struct, Structure) self.assertIsInstance(vor_face_center_struct, Structure) print(len(vor_node_struct.sites)) print(len(vor_face_center_struct.sites))
def test_get_voronoi_nodes(self): vor_node_struct, vor_edge_center_struct, vor_face_center_struct = \ get_voronoi_nodes(self.structure, self.rad_dict) self.assertIsInstance(vor_node_struct, Structure) self.assertIsInstance(vor_edge_center_struct, Structure) self.assertIsInstance(vor_face_center_struct, Structure) print (len(vor_node_struct.sites)) print (len(vor_face_center_struct.sites))
def test_get_voronoi_nodes(self): ( vor_node_struct, vor_edge_center_struct, vor_face_center_struct, ) = get_voronoi_nodes(self.structure, self.rad_dict) self.assertIsInstance(vor_node_struct, Structure) self.assertIsInstance(vor_edge_center_struct, Structure) self.assertIsInstance(vor_face_center_struct, Structure)
def get_voronoi_structures(self): radii = self.get_atomic_radii() with suppress_stdout(): nodes, edge_center, face_center = zeopp.get_voronoi_nodes( self._structure, radii, probe_rad=self.probe_radius ) return nodes, edge_center, face_center