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# fmt: off
import numpy as np
from ase.build import bulk, molecule
from ase.calculators.gulp import GULP
from ase.filters import FrechetCellFilter
from ase.optimize import BFGS
def test_gulp_opt(gulp_factory):
# GULP optmization test
atoms = molecule('H2O')
atoms1 = atoms.copy()
atoms1.calc = GULP(library='reaxff.lib')
with BFGS(atoms1) as opt1:
opt1.run(fmax=0.005)
atoms2 = atoms.copy()
calc2 = GULP(keywords='opti conp', library='reaxff.lib')
with calc2.get_optimizer(atoms2) as opt2:
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 = FrechetCellFilter(atoms1)
with BFGS(atoms1f) as opt1:
opt1.run(fmax=0.005)
atoms2 = atoms.copy()
calc2 = GULP(keywords='opti conp', library='reaxff_general.lib')
with calc2.get_optimizer(atoms2) as opt2:
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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