File: test_properties.py

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from ase.build import bulk
from ase.calculators.emt import EMT


def test_calc_properties():
    # XXX Test other calculators.
    # Or maybe this should just be a generic test, not standardization?
    # We'll see.
    atoms = bulk('Au', cubic=True)
    atoms.calc = EMT()
    props = atoms.get_properties(['energy', 'stress', 'forces'])

    natoms = len(atoms)
    assert props['stress'].shape == (6,)
    assert props['forces'].shape == (natoms, 3)
    assert isinstance(props['energy'], float)