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import pytest
import numpy as np
from ase.build import bulk
from ase.optimize import BFGS
from ase.calculators.socketio import SocketIOCalculator
from ase.constraints import ExpCellFilter
from ase.units import Ry
abinit_boilerplate = dict(
ionmov=28,
expert_user=1,
optcell=2,
tolmxf=1e-300,
ntime=100_000,
ecutsm=0.5,
)
commands = dict(
espresso='{exe} < PREFIX.pwi --ipi {unixsocket}:UNIX > PREFIX.pwo',
abinit='{exe} PREFIX.in --ipi {unixsocket}:UNIX > PREFIX.log',
)
calc = pytest.mark.calculator
@calc('espresso', ecutwfc=200 / Ry)
@calc('abinit', ecut=200, **abinit_boilerplate)
def test_socketio_espresso(factory):
name = factory.name
if name == 'abinit':
factory.require_version('9.4')
atoms = bulk('Si')
exe = factory.factory.executable
unixsocket = f'ase_test_socketio_{name}'
espresso = factory.calc(
kpts=[2, 2, 2],
)
template = commands[name]
command = template.format(exe=exe, unixsocket=unixsocket)
espresso.command = command
atoms.rattle(stdev=.2, seed=42)
with BFGS(ExpCellFilter(atoms)) as opt, \
pytest.warns(UserWarning, match='Subprocess exited'), \
SocketIOCalculator(espresso, unixsocket=unixsocket) as calc:
atoms.calc = 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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