diff --git a/pynta/coveragedependence.py b/pynta/coveragedependence.py index 4ec85f81..2bf35f08 100644 --- a/pynta/coveragedependence.py +++ b/pynta/coveragedependence.py @@ -2218,30 +2218,22 @@ def mol_to_atoms(admol,slab,sites,metal,partial_atoms=None,partial_admol=None): Returns: _type_: Atoms object corresponding to the admol 2D configuration """ - assert admol.atoms[1].site == "bridge" - assert partial_admol.atoms[1].site == "bridge" if partial_atoms and partial_admol: atoms = deepcopy(partial_atoms) gpartial_admol = partial_admol.to_group() admol_atom_order = admol.atoms[:] gpartial_admol_order = gpartial_admol.atoms[:] - assert admol.atoms[1].site == "bridge" - assert partial_admol.atoms[1].site == "bridge" try: subisos = admol.find_subgraph_isomorphisms(gpartial_admol,save_order=True) except ValueError: subisos = admol.find_subgraph_isomorphisms(gpartial_admol) admol.atoms = admol_atom_order gpartial_admol.atoms = gpartial_admol_order - assert admol.atoms[1].site == "bridge" - assert partial_admol.atoms[1].site == "bridge" if len(subisos) == 0: raise ValueError("partial_admol is not subgraph isomorphic to admol: {0}, {1}".format(gpartial_admol.to_adjacency_list(),admol.to_adjacency_list())) subiso = subisos[0] atoms_in_partial = [a for a in subiso.keys() if not a.is_surface_site()] split_structs,adsorbed_atom_dict = split_adsorbed_structures(admol,clear_site_info=False,adsorption_info=True,atoms_to_skip=atoms_in_partial) - assert admol.atoms[1].site == "bridge" - assert partial_admol.atoms[1].site == "bridge" elif partial_atoms is None and partial_admol is None: atoms = deepcopy(slab) split_structs,adsorbed_atom_dict = split_adsorbed_structures(admol,clear_site_info=False,adsorption_info=True)