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juraskov committed Mar 25, 2024
1 parent 59df942 commit d1ad97b
Showing 1 changed file with 6 additions and 2 deletions.
8 changes: 6 additions & 2 deletions mlptrain/configurations/configuration_set.py
Original file line number Diff line number Diff line change
Expand Up @@ -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]:
Expand Down Expand Up @@ -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
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