File: test_emt2.py

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python-ase 3.21.1-2
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def test_emt2():
    from ase.calculators.emt import EMT
    from ase import Atoms
    from ase.build import molecule
    a1 = Atoms('Au', calculator=EMT())
    e1 = a1.get_potential_energy()
    a2 = molecule('C6H6', calculator=EMT())
    e2 = a2.get_potential_energy()
    a1.translate((0, 0, 50))
    a3 = a1 + a2
    a3.calc = EMT()
    e3 = a3.get_potential_energy()
    print(e1, e2, e3, e3 - e1 - e2)
    assert abs(e3 - e1 - e2) < 1e-13