File: test_water_dmol.py

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python-ase 3.21.1-2
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def test_water_dmol():
    from ase.build import molecule
    from ase.calculators.dmol import DMol3

    atoms = molecule('H2O')
    calc = DMol3()
    atoms.calc = calc
    atoms.get_potential_energy()
    atoms.get_forces()