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# fmt: off
from ase.build import bulk
from ase.calculators.calculator import FileIOCalculator
from ase.calculators.dftb import Dftb
from ase.filters import FrechetCellFilter
from ase.optimize import QuasiNewton
def test_init():
assert isinstance(Dftb(), FileIOCalculator)
def test_dftb_relax_bulk(dftb_factory):
calc = dftb_factory.calc(
label='dftb',
kpts=(3, 3, 3),
Hamiltonian_SCC='Yes'
)
atoms = bulk('Si')
atoms.calc = calc
ecf = FrechetCellFilter(atoms)
with QuasiNewton(ecf) as dyn:
dyn.run(fmax=0.01)
e = atoms.get_potential_energy()
assert abs(e - -73.150819) < 1., e
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