1import pytest
2from ase.build import bulk
3from numpy.testing import assert_allclose
4
5
6@pytest.mark.calculator_lite
7@pytest.mark.calculator('nwchem')
8def test_main(factory):
9    atoms = bulk('C')
10
11    calc = factory.calc(
12        theory='pspw',
13        label='stress_test',
14        nwpw={'lmbfgs': None,
15              'tolerances': '1e-9 1e-9'},
16    )
17    atoms.calc = calc
18
19    assert_allclose(atoms.get_stress(), calc.calculate_numerical_stress(atoms),
20                    atol=1e-3, rtol=1e-3)
21