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from functools import partial
import pytest
from ase.calculators.emt import EMT
from ase.optimize import (MDMin, FIRE, LBFGS, LBFGSLineSearch, BFGSLineSearch,
BFGS, GoodOldQuasiNewton, GPMin, Berny)
from ase.optimize.sciopt import SciPyFminCG, SciPyFminBFGS
from ase.optimize.precon import PreconFIRE, PreconLBFGS
from ase.cluster import Icosahedron
from ase.build import bulk
@pytest.fixture(scope='module')
def ref_atoms():
atoms = bulk('Au')
atoms.calc = EMT()
atoms.get_potential_energy()
return atoms
def atoms_no_pbc():
ref_atoms = Icosahedron('Ag', 2, 3.82975)
ref_atoms.calc = EMT()
atoms = ref_atoms.copy()
atoms.calc = EMT()
atoms.rattle(stdev=0.1, seed=7)
e_unopt = atoms.get_potential_energy()
assert e_unopt > 7 # it's 7.318 as of writing this test
return atoms, ref_atoms
@pytest.fixture
def atoms(ref_atoms):
atoms = ref_atoms * (2, 2, 2)
atoms.rattle(stdev=0.1, seed=7)
atoms.calc = EMT()
e_unopt = atoms.get_potential_energy()
assert e_unopt > 0.45 # it's 0.499 as of writing this test
return atoms
optclasses = [
MDMin, FIRE, LBFGS, LBFGSLineSearch, BFGSLineSearch,
BFGS, GoodOldQuasiNewton, GPMin, SciPyFminCG, SciPyFminBFGS,
PreconLBFGS, PreconFIRE, Berny,
]
@pytest.mark.parametrize('optcls', optclasses)
def test_optimize(optcls, atoms, ref_atoms):
if optcls is Berny:
pytest.importorskip('berny') # check if pyberny installed
optcls = partial(optcls, dihedral=False)
optcls.__name__ = Berny.__name__
atoms, ref_atoms = atoms_no_pbc()
kw = {}
if optcls is PreconLBFGS:
kw['precon'] = None
fmax = 0.01
with optcls(atoms, logfile='opt.log', **kw) as opt:
opt.run(fmax=fmax)
forces = atoms.get_forces()
final_fmax = max((forces**2).sum(axis=1)**0.5)
ref_energy = ref_atoms.get_potential_energy()
e_opt = atoms.get_potential_energy() * len(ref_atoms) / len(atoms)
e_err = abs(e_opt - ref_energy)
print()
print('{:>20}: fmax={:.05f} eopt={:.06f}, err={:06e}'
.format(optcls.__name__, final_fmax, e_opt, e_err))
return final_fmax, e_err
assert final_fmax < fmax
assert e_err < 1e-5 # (This tolerance is arbitrary)
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