diff --git a/mlptrain/configurations/configuration_set.py b/mlptrain/configurations/configuration_set.py index 1ec46245..c256e864 100644 --- a/mlptrain/configurations/configuration_set.py +++ b/mlptrain/configurations/configuration_set.py @@ -434,7 +434,10 @@ def _coordinates(self) -> np.ndarray: (np.ndarray): Coordinates tensor (n, n_atoms, 3), where n is len(self) """ - return np.array([np.asarray(c.coordinates, dtype=float) for c in self], dtype=object) + return np.array( + [np.asarray(c.coordinates, dtype=float) for c in self], + dtype=object, + ) @property def plumed_coordinates(self) -> Optional[np.ndarray]: @@ -486,7 +489,8 @@ def _atomic_numbers(self) -> np.ndarray: """ return np.array( - [[atom.atomic_number for atom in c.atoms] for c in self], dtype=object + [[atom.atomic_number for atom in c.atoms] for c in self], + dtype=object, ) @property