File: test_siesta_read_eigenvalues.py

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import ase.build


def test_siesta_read_eigenvalues(siesta_factory):
    # Test real calculation which produces a
    # gapped .EIG file
    atoms = ase.build.bulk('Si', cubic=True)
    calc = siesta_factory.calc(kpts=[2, 1, 1])
    atoms.calc = calc
    atoms.get_potential_energy()

    assert calc.results['eigenvalues'].shape[:2] == (1, 2)  # spins x bands
    assert calc.get_k_point_weights().shape == (2,)
    assert calc.get_ibz_k_points().shape == (2, 3)