File: test_h2.py

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python-ase 3.21.1-2
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def test_h2():
    from ase import Atoms
    from ase.calculators.emt import EMT

    h2 = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)],
               calculator=EMT())
    f1 = h2.calc.calculate_numerical_forces(h2, 0.0001)
    f2 = h2.get_forces()
    assert abs(f1 - f2).max() < 1e-6