diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py index 38eab85fd..51fd4667a 100644 --- a/dpdata/plugins/deepmd.py +++ b/dpdata/plugins/deepmd.py @@ -394,8 +394,10 @@ def label(self, data: dict) -> dict: type_map = self.dp.get_type_map() ori_sys = dpdata.System.from_dict({"data": data}) + ori_sys_copy = ori_sys.copy() ori_sys.sort_atom_names(type_map=type_map) atype = ori_sys["atom_types"] + ori_sys = ori_sys_copy if not self.enable_auto_batch_size: labeled_sys = dpdata.LabeledSystem()