Akihide Hayashi

In test_torch_dftd3_calculator.py/_assert_energy_force_stress_equal, there is a code below. ``` if np.all(atoms.pbc == np.array([True, True, True])): s1 = atoms.get_stress() s2 = atoms.get_stress() assert np.allclose(s1, s2, atol=1e-5, rtol=1e-5) ``` This code cannot compare...