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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 the results of stresses of calc1 and calc2. Both s1 and s2 are the stress of calc2.
The text was updated successfully, but these errors were encountered:
Merge pull request pfnet-research#7 from mwata/unit_conversion
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In test_torch_dftd3_calculator.py/_assert_energy_force_stress_equal, there is a code below.
This code cannot compare the results of stresses of calc1 and calc2.
Both s1 and s2 are the stress of calc2.
The text was updated successfully, but these errors were encountered: