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# fmt: off
import pytest
from ase import Atoms
from ase.calculators.aims import AimsCube
from ase.optimize import QuasiNewton
@pytest.mark.calculator('aims')
def test_H2O_aims(factory):
water = Atoms('HOH', [(1, 0, 0), (0, 0, 0), (0, 1, 0)])
water_cube = AimsCube(points=(29, 29, 29),
plots=('total_density',
'delta_density',
'eigenstate 5',
'eigenstate 6'))
calc = factory.calc(
xc='LDA',
output=['dipole'],
sc_accuracy_etot=1e-2,
sc_accuracy_eev=1e-1,
sc_accuracy_rho=1e-2,
sc_accuracy_forces=1e-1,
cubes=water_cube
)
water.calc = calc
dynamics = QuasiNewton(water)
dynamics.run(fmax=0.2)
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