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import numpy as np
import pytest
from ase.build import bulk
from ase.calculators.emt import EMT
from ase.optimize import FIRE
@pytest.mark.optimize()
@pytest.mark.slow()
def test_fire():
a = bulk('Au')
a *= (2, 2, 2)
a[0].x += 0.5
a.calc = EMT()
opt = FIRE(a, dtmax=1.0, dt=1.0, maxstep=100.0, downhill_check=False)
opt.run(fmax=0.001)
e1 = a.get_potential_energy()
n1 = opt.nsteps
a = bulk('Au')
a *= (2, 2, 2)
a[0].x += 0.5
a.calc = EMT()
reset_history = []
def callback(a, r, e, e_last):
reset_history.append([e - e_last])
opt = FIRE(a, dtmax=1.0, dt=1.0, maxstep=100.0, downhill_check=True,
position_reset_callback=callback)
opt.run(fmax=0.001)
e2 = a.get_potential_energy()
n2 = opt.nsteps
assert abs(e1 - e2) < 1e-6
assert n2 < n1
assert all(np.array(reset_history) > 0)
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