diff --git a/parser/parser-gulp/main.py b/parser/parser-gulp/main.py index 54734164534ee2b63351d9b039e18626ab912120..44e3d7e4c687585dfa045dd6f04f5df0dfd41d82 100644 --- a/parser/parser-gulp/main.py +++ b/parser/parser-gulp/main.py @@ -301,6 +301,7 @@ class GulpContext(object): num = get_spacegroup_number(self.spacegroup) basis_atoms = Atoms(ase_symbols, tags=tags, + cell=np.eye(3), scaled_positions=positions) unique_labels = set(gulp_labels)