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import pytest
from ase.build import bulk
def systems():
yield bulk('Si')
atoms = bulk('Fe')
atoms.set_initial_magnetic_moments([1.0])
yield atoms
@pytest.mark.calculator_lite
@pytest.mark.parametrize('atoms', systems(),
ids=lambda atoms: str(atoms.symbols))
@pytest.mark.calculator('elk', tasks=0, ngridk=(3, 3, 3))
def test_elk_bulk(factory, atoms):
calc = factory.calc()
atoms.calc = calc
spinpol = atoms.get_initial_magnetic_moments().any()
props = atoms.get_properties(['energy', 'forces'])
energy = props['energy']
# Need more thorough tests.
if str(atoms.symbols) == 'Si2':
assert energy == pytest.approx(-15729.719246, abs=0.1)
assert atoms.get_potential_energy() == pytest.approx(energy)
# Since this is FileIO we tend to just load everything there is:
expected_props = {
'energy', 'free_energy', 'forces', 'ibz_kpoints',
'eigenvalues', 'occupations'
}
assert expected_props < set(props)
# TODO move to unittest based on random numbers
# This really belongs in a test of the calculator method mixin
assert calc.get_fermi_level() == props['fermi_level']
assert calc.get_ibz_k_points() == pytest.approx(props['ibz_kpoints'])
assert calc.get_k_point_weights() == pytest.approx(props['kpoint_weights'])
I = slice(None)
assert calc.get_eigenvalues(I, I) == pytest.approx(props['eigenvalues'])
assert calc.get_occupation_numbers(I, I) == pytest.approx(
props['occupations'])
assert calc.get_spin_polarized() == spinpol
assert calc.get_number_of_spins() == 1 + int(spinpol)
assert calc.get_number_of_bands() == props['nbands']
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