1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
|
import os
import numpy as np
import pytest
from ase.calculators.socketio import SocketIOCalculator, PySocketIOClient
from ase.calculators.emt import EMT
@pytest.mark.skipif(os.name != 'posix', reason='only posix')
def test_socketio_python():
from ase.build import bulk
from ase.constraints import ExpCellFilter
from ase.optimize import BFGS
atoms = bulk('Au') * (2, 2, 2)
atoms.rattle(stdev=0.05)
fmax = 0.01
atoms.cell += np.random.RandomState(42).rand(3, 3) * 0.05
client = PySocketIOClient(EMT)
pid = os.getpid()
with SocketIOCalculator(launch_client=client,
unixsocket=f'ase-python-{pid}') as atoms.calc:
with BFGS(ExpCellFilter(atoms)) as opt:
opt.run(fmax=fmax)
forces = atoms.get_forces()
assert np.linalg.norm(forces, axis=0).max() < fmax
|
