From 9f389ad951a5043a0e6dde52f007ea68da8f2e2e Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 10 Jan 2025 06:44:23 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/pt/utils/dataset.py | 6 ++++-- deepmd/utils/data.py | 6 +++--- 2 files changed, 7 insertions(+), 5 deletions(-) diff --git a/deepmd/pt/utils/dataset.py b/deepmd/pt/utils/dataset.py index e1deaaed8b..590c64110d 100644 --- a/deepmd/pt/utils/dataset.py +++ b/deepmd/pt/utils/dataset.py @@ -62,11 +62,13 @@ def get_frame_index_for_elements(self): element_counts = defaultdict(lambda: {"frames": 0, "indices": []}) set_files = self._data_system.dirs base_offset = 0 - global_type_name = {} + global_type_name = {} for set_file in set_files: element_data = self._data_system._load_type_mix(set_file) unique_elements = np.unique(element_data) - type_name = self._data_system.build_reidx_to_name_map(element_data,set_file) + type_name = self._data_system.build_reidx_to_name_map( + element_data, set_file + ) for new_idx, elem_name in type_name.items(): if new_idx not in global_type_name: global_type_name[new_idx] = elem_name diff --git a/deepmd/utils/data.py b/deepmd/utils/data.py index f5b9397df8..f2ad7061a9 100644 --- a/deepmd/utils/data.py +++ b/deepmd/utils/data.py @@ -706,7 +706,7 @@ def _load_type_mix(self, set_name: DPPath): real_type = atom_type_mix_ return real_type - def build_reidx_to_name_map(self,typemix, set_name: DPPath): + def build_reidx_to_name_map(self, typemix, set_name: DPPath): type_map = self.type_map type_path = set_name / "real_atom_types.npy" real_type = type_path.load_numpy().astype(np.int32).reshape([-1, self.natoms]) @@ -715,8 +715,8 @@ def build_reidx_to_name_map(self,typemix, set_name: DPPath): N, M = real_type.shape for i in range(N): for j in range(M): - old_val = int(real_type[i, j]) - new_val = int(typemix[i, j]) + old_val = int(real_type[i, j]) + new_val = int(typemix[i, j]) reidx_to_name[new_val] = type_map_array[old_val] return reidx_to_name