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import pytest
from ase import Atoms
from ase.optimize import BFGS
@pytest.mark.calculator_lite
@pytest.mark.calculator('dftb')
def test_dftb_relax_dimer(factory):
calc = factory.calc(
label='dftb',
Hamiltonian_SCC='No',
Hamiltonian_PolynomialRepulsive='SetForAll {Yes}',
)
atoms = Atoms('Si2', positions=[[5., 5., 5.], [7., 5., 5.]],
cell=[12.]*3, pbc=False)
atoms.calc = calc
dyn = BFGS(atoms, logfile='-')
dyn.run(fmax=0.1)
e = atoms.get_potential_energy()
assert abs(e - -64.830901) < 1., e
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