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"""Check if ase issues a warning if level shift breaks symmetry."""
from warnings import catch_warnings, simplefilter
from ase import Atoms
from ase.calculators.nwchem import NWChem
def main():
"""The main routine for the prove of the warning."""
cr_atom = Atoms('Cr', positions=[(0, 0, 0)], pbc=False, magmoms=[5.0])
calculator = NWChem(task='energy',
geometry='nocenter noautosym noautoz',
convergence={'energy': 1e-3,
'density': 1e-2,
'gradient': 5e-2},
basis='Wachters+f',
charge=1)
cr_atom.set_calculator(calculator)
with catch_warnings(record=True) as thrown_warning:
simplefilter('always', RuntimeWarning)
cr_atom.get_potential_energy()
assert len(thrown_warning) == 1
assert 'levelshift' in str(thrown_warning[-1].message)
if __name__ == '__main__':
main()
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