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# fmt: off
from math import sqrt
import pytest
from ase import Atom, Atoms
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms
from ase.io import read
from ase.optimize import QuasiNewton
@pytest.mark.optimize()
def test_replay(testdir):
# Distance between Cu atoms on a (100) surface:
d = 3.6 / sqrt(2)
a = Atoms('Cu',
positions=[(0, 0, 0)],
cell=(d, d, 1.0),
pbc=(True, True, False))
a *= (2, 2, 1) # 2x2 (100) surface-cell
# Approximate height of Ag atom on Cu(100) surfece:
h0 = 2.0
a += Atom('Ag', (d / 2, d / 2, h0))
constraint = FixAtoms(range(len(a) - 1))
a.calc = EMT()
a.set_constraint(constraint)
with QuasiNewton(a, trajectory='AgCu1.traj', logfile='AgCu1.log') as dyn1:
dyn1.run(fmax=0.1)
a = read('AgCu1.traj')
a.calc = EMT()
print(a.constraints)
with QuasiNewton(a, trajectory='AgCu2.traj', logfile='AgCu2.log') as dyn2:
dyn2.replay_trajectory('AgCu1.traj')
dyn2.run(fmax=0.01)
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