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# fmt: off
import numpy as np
import pytest
from ase.build import bulk
from ase.calculators.emt import EMT
from ase.optimize import FIRE2
@pytest.mark.optimize
@pytest.mark.slow
def test_fire2():
def system_setup():
a = bulk('Au')
a *= (2, 2, 2)
a[0].x += 0.5
a.calc = EMT()
return a
a = system_setup()
fire_parameters = {'dt': 0.1,
'maxstep': 0.2,
'dtmax': 1.0,
'Nmin': 20,
'finc': 1.1,
'fdec': 0.5,
'astart': 0.25,
'fa': 0.99}
opt = FIRE2(a,
**fire_parameters)
opt.run(fmax=0.001)
e1 = a.get_potential_energy()
n1 = opt.nsteps
a = system_setup()
reset_history = []
def callback(a, r, e, e_last):
reset_history.append([e - e_last])
opt = FIRE2(a,
use_abc=True,
position_reset_callback=callback,
**fire_parameters)
opt.run(fmax=0.001)
e2 = a.get_potential_energy()
n2 = opt.nsteps
assert e2 == pytest.approx(e1, abs=1e-6)
assert n2 < n1
assert all(np.array(reset_history) > 0)
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