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import numpy as np
import pytest
from ase import Atoms
from ase.calculators.emt import EMT
from ase.optimize import BFGS, BFGSLineSearch
from ase.optimize.precon import Exp, PreconLBFGS
@pytest.fixture()
def positions():
pos = np.array([
[5.8324672234339969, 8.5510800490537271, 5.686535793302002],
[7.3587688835494625, 5.646353802990923, 6.8378173997818958],
[7.9908510609316235, 5.4456005797117335, 4.5249260246251213],
[9.7103024117445145, 6.4768915365291466, 4.6502022197421278],
[9.5232482249292509, 8.7417754382952051, 4.6747936030744448],
[8.2738330473112036, 7.640248516254645, 6.1624124370797215],
[7.4198265919217921, 9.2882534361810016, 4.3654132356242874],
[6.8506783463494623, 9.2004422130272605, 8.611538688631887],
[5.9081131977596133, 5.6951755645279949, 5.4134092632199602],
[9.356736354387575, 9.2718534012646359, 8.491942486888524],
[9.0390271264592403, 9.5752757925665453, 6.4771649275571779],
[7.0554382804264533, 7.0016335250680779, 8.418151938177477],
[9.4855926945401272, 5.5650406772147694, 6.8445655410690591],
])
return pos
@pytest.fixture()
def atoms(positions):
atoms = Atoms('Pt13', positions=positions, cell=[15] * 3)
atoms.calc = EMT()
return atoms
labels = [
'BFGS',
'BFGSLineSearch',
'PreconLBFGS_Armijo', # XXXX FAILS WITH PYAMG
'PreconLBFGS_Wolff' # XXXXX FAILS WITH PYAMG
]
optimizers = [BFGS, BFGSLineSearch, PreconLBFGS, PreconLBFGS]
@pytest.mark.optimize()
@pytest.mark.parametrize(
'optcls, name',
zip(optimizers, labels),
)
def test_linesearch(optcls, name, atoms, positions):
maxstep = 0.2
kwargs = {'maxstep': maxstep, 'logfile': None}
if 'Precon' in name:
kwargs['precon'] = Exp(A=3)
kwargs['use_armijo'] = 'Armijo' in name
with optcls(atoms, **kwargs) as opt:
opt.run(steps=1)
dr = atoms.get_positions() - positions
steplengths = (dr**2).sum(1)**0.5
longest_step = np.max(steplengths)
assert longest_step < maxstep + 1e-8
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