diff --git a/deepmd/infer/deep_eval.py b/deepmd/infer/deep_eval.py index 8c7d6d5295..be7ac20e39 100644 --- a/deepmd/infer/deep_eval.py +++ b/deepmd/infer/deep_eval.py @@ -441,7 +441,7 @@ def _standard_input(self, coords, cells, atom_types, fparam, aparam, mixed_type) coords = np.array(coords) if cells is not None: cells = np.array(cells) - atom_types = np.array(atom_types) + atom_types = np.array(atom_types, dtype=np.int32) if fparam is not None: fparam = np.array(fparam) if aparam is not None: