diff --git a/pysages/backends/ase.py b/pysages/backends/ase.py index 15e8bab2..84a845f2 100644 --- a/pysages/backends/ase.py +++ b/pysages/backends/ase.py @@ -108,10 +108,7 @@ def take_snapshot(simulation, forces=None): masses = np.asarray(atoms.get_masses()).reshape(-1, 1) vel_mass = (momenta, masses) - a = atoms.cell[0] - b = atoms.cell[1] - c = atoms.cell[2] - H = ((a[0], b[0], c[0]), (a[1], b[1], c[1]), (a[2], b[2], c[2])) + H = (*atoms.cell,) origin = (0.0, 0.0, 0.0) dt = simulation.dt