File: test_turbomole_optimizer.py

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# type: ignore
from ase.calculators.turbomole import Turbomole
from ase.build import molecule

def test_turbomole_optimizer():
    water = molecule('H2O')
    params = {
        'title': 'water',
        'basis set name': 'sto-3g hondo',
        'total charge': 0,
        'multiplicity': 1,
        'use dft': True,
        'density functional': 'b-p',
        'use resolution of identity': True,
    }

    calc = Turbomole(**params)
    optimizer = calc.get_optimizer(water)
    optimizer.run(fmax=0.01, steps=5)