from ase.calculators.demonnano import DemonNano
from ase import Atoms
from ase.io import write
from ase.optimize import BFGS
import numpy as np

d = 0.9775
t = np.pi / 180 * 110.51
mol = Atoms('H2O',
              positions=[(d, 0, 0),
                         (d * np.cos(t), d * np.sin(t), 0),
                         (0, 0, 0)])

input_arguments = {'DFTB': 'SCC',
                   'CHARGE': '0.0',
                   'PARAM': 'PTYPE=BIO'}

calc = DemonNano(label='rundir/', input_arguments=input_arguments)
mol.calc = calc

# optimize geometry
dyn = BFGS(mol, trajectory='test.traj')
dyn.run(fmax=0.01)

write('h2o_optimized.xyz', mol)
