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def test_gulp_opt():
import numpy as np
from ase.calculators.gulp import GULP
from ase.optimize import BFGS
from ase.build import molecule, bulk
from ase.constraints import ExpCellFilter
# GULP optmization test
atoms = molecule('H2O')
atoms1 = atoms.copy()
atoms1.calc = GULP(library='reaxff.lib')
opt1 = BFGS(atoms1)
opt1.run(fmax=0.005)
atoms2 = atoms.copy()
calc2 = GULP(keywords='opti conp', library='reaxff.lib')
opt2 = calc2.get_optimizer(atoms2)
opt2.run()
print(np.abs(opt1.atoms.positions - opt2.atoms.positions))
assert np.abs(opt1.atoms.positions - opt2.atoms.positions).max() < 1e-5
# GULP optimization test using stress
atoms = bulk('Au', 'bcc', a=2.7, cubic=True)
atoms1 = atoms.copy()
atoms1.calc = GULP(keywords='conp gradient stress_out',
library='reaxff_general.lib')
atoms1f = ExpCellFilter(atoms1)
opt1 = BFGS(atoms1f)
opt1.run(fmax=0.005)
atoms2 = atoms.copy()
calc2 = GULP(keywords='opti conp', library='reaxff_general.lib')
opt2 = calc2.get_optimizer(atoms2)
opt2.run()
print(np.abs(opt1.atoms.positions - opt2.atoms.positions))
assert np.abs(opt1.atoms.positions - opt2.atoms.positions).max() < 1e-5
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