diff --git a/mddatasetbuilder/deepmd.py b/mddatasetbuilder/deepmd.py index 2ae46e0..8fdda2e 100644 --- a/mddatasetbuilder/deepmd.py +++ b/mddatasetbuilder/deepmd.py @@ -53,7 +53,7 @@ def _searchpath(self): self._preparedeepmdforLOG, tqdm(logfiles, disable=None) ): multi_systems.append(system) - multi_systems.to_deepmd_npy(self.deepmd_dir) + multi_systems.to_deepmd_npy(self.deepmd_dir) # type: ignore for formula, system in multi_systems.systems.items(): self.system_paths.append(os.path.join(self.deepmd_dir, formula)) self.batch_size.append( diff --git a/mddatasetbuilder/detect.py b/mddatasetbuilder/detect.py index 41e85d6..ed35455 100644 --- a/mddatasetbuilder/detect.py +++ b/mddatasetbuilder/detect.py @@ -290,7 +290,7 @@ def _crd2bond(cls, step_atoms, readlevel): bond[s2].append(level) return bond - def readcrd(self, item) -> tuple[Atoms, List[int]]: + def readcrd(self, item) -> Tuple[Atoms, List[int]]: """Only this function can read coordinates.""" lines = item # box information