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# fmt: off
import numpy as np
import pytest
from ase.build import bulk
from ase.filters import FrechetCellFilter
from ase.optimize import BFGS
from ase.units import Ry
# XXX 2023-08-07: segfaults with ecutwfc=300 / Ry and espresso-7.0 (Ubuntu)
@pytest.mark.calculator_lite()
@pytest.mark.calculator('espresso',
input_data={"system": {"ecutwfc": 200 / Ry}})
@pytest.mark.calculator('abinit')
def test_socketio_espresso(factory):
atoms = bulk('Si')
atoms.rattle(stdev=.2, seed=42)
with BFGS(FrechetCellFilter(atoms)) as opt, \
pytest.warns(UserWarning, match='Subprocess exited'), \
factory.socketio(unixsocket=f'ase_test_socketio_{factory.name}',
kpts=[2, 2, 2]) as atoms.calc:
for _ in opt.irun(fmax=0.05):
e = atoms.get_potential_energy()
fmax = max(np.linalg.norm(atoms.get_forces(), axis=0))
print(e, fmax)
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