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import numpy as np
import pytest
from ase.build import bulk
from ase.calculators.lj import LennardJones
from ase.optimize.precon import PreconLBFGS, Exp
from ase.constraints import UnitCellFilter, ExpCellFilter
@pytest.mark.skip('FAILS WITH PYAMG')
@pytest.mark.slow
def test_precon():
cu0 = bulk("Cu") * (2, 2, 2)
lj = LennardJones(sigma=cu0.get_distance(0,1))
cu = cu0.copy()
cu.set_cell(1.2*cu.get_cell())
cu.calc = lj
ucf = UnitCellFilter(cu, constant_volume=True)
opt = PreconLBFGS(ucf, precon=Exp(mu=1.0, mu_c=1.0))
opt.run(fmax=1e-3)
assert abs(np.linalg.det(cu.cell)/np.linalg.det(cu0.cell) - 1.2**3) < 1e-3
# EcpCellFilter allows relaxing to lower tolerance
cu = cu0.copy()
cu.set_cell(1.2*cu.get_cell())
cu.calc = lj
ecf = ExpCellFilter(cu, constant_volume=True)
opt = PreconLBFGS(ecf, precon=Exp(mu=1.0, mu_c=1.0))
opt.run(fmax=1e-3)
assert abs(np.linalg.det(cu.cell)/np.linalg.det(cu0.cell) - 1.2**3) < 1e-7
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