1import pytest
2
3from ase.build import bulk
4
5
6def systems():
7    yield bulk('Si')
8    atoms = bulk('Fe')
9    atoms.set_initial_magnetic_moments([1.0])
10    yield atoms
11
12
13@pytest.mark.calculator_lite
14@pytest.mark.parametrize('atoms', systems(),
15                         ids=lambda atoms: str(atoms.symbols))
16@pytest.mark.calculator('elk', tasks=0, ngridk=(3, 3, 3))
17def test_elk_bulk(factory, atoms):
18    calc = factory.calc()
19    atoms.calc = calc
20    spinpol = atoms.get_initial_magnetic_moments().any()
21    props = atoms.get_properties(['energy', 'forces'])
22    energy = props['energy']
23
24    # Need more thorough tests.
25    if str(atoms.symbols) == 'Si2':
26        assert energy == pytest.approx(-15729.719246, abs=0.1)
27        assert atoms.get_potential_energy() == pytest.approx(energy)
28
29    # Since this is FileIO we tend to just load everything there is:
30    expected_props = {
31        'energy', 'free_energy', 'forces', 'ibz_kpoints',
32        'eigenvalues', 'occupations'
33    }
34
35    assert expected_props < set(props)
36
37    # TODO move to unittest based on random numbers
38    # This really belongs in a test of the calculator method mixin
39    assert calc.get_fermi_level() == props['fermi_level']
40    assert calc.get_ibz_k_points() == pytest.approx(props['ibz_kpoints'])
41    assert calc.get_k_point_weights() == pytest.approx(props['kpoint_weights'])
42
43    I = slice(None)
44    assert calc.get_eigenvalues(I, I) == pytest.approx(props['eigenvalues'])
45    assert calc.get_occupation_numbers(I, I) == pytest.approx(
46        props['occupations'])
47    assert calc.get_spin_polarized() == spinpol
48    assert calc.get_number_of_spins() == 1 + int(spinpol)
49    assert calc.get_number_of_bands() == props['nbands']
50