diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py index f1745b472..61bc14dc1 100644 --- a/dpdata/plugins/ase.py +++ b/dpdata/plugins/ase.py @@ -46,6 +46,7 @@ def from_system(self, atoms: "ase.Atoms", **kwargs) -> dict: 'cells': np.array([cells]).astype('float32'), 'coords': np.array([coords]).astype('float32'), 'orig': np.zeros(3), + 'nopbc': not np.any(atoms.get_pbc()), } return info_dict