Python FaceCenteredCubic.get_chemical_formula Examples

Example #1

def test_isolation_3D():
    atoms = FaceCenteredCubic(size=(2, 2, 2), symbol='Cu', pbc=(1, 1, 1))

    result = isolate_components(atoms)
    assert len(result) == 1
    key, components = list(result.items())[0]
    assert key == '3D'
    assert len(components) == 1
    bulk = components[0]
    assert bulk.get_chemical_formula() == atoms.get_chemical_formula()