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# fmt: off
import pytest
from ase.calculators.qmmm import EIQMMM, LJInteractions
from ase.calculators.tip4p import TIP4P, epsilon0, sigma0
from ase.data import s22
calc = pytest.mark.calculator
@calc('orca')
def test_qmmm(factory):
atoms = s22.create_s22_system('Water_dimer')
qmcalc = factory.calc(label='water', orcasimpleinput='BLYP def2-SVP')
lj = LJInteractions({('O', 'O'): (epsilon0, sigma0)})
atoms.calc = EIQMMM(selection=[0, 1, 2],
qmcalc=qmcalc,
mmcalc=TIP4P(),
interaction=lj,
output='orca_qmmm.log')
e = atoms.get_potential_energy()
assert abs(e + 2077.45445852) < 1.0
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