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import os
import sys
import threading
import numpy as np
from ase.calculators.socketio import SocketClient, SocketIOCalculator
from ase.calculators.emt import EMT
from ase.optimize import BFGS
from ase.cluster.icosahedron import Icosahedron
# If multiple test suites are running, we don't want port clashes.
# Thus we generate a port from the pid.
# maxpid is commonly 32768, and max port number is 65536.
# But in case maxpid is much larger for some reason:
pid = os.getpid()
port = (3141 + pid) % 65536
# We could also use a Unix port perhaps, but not yet implemented
#unixsocket = 'grumble'
timeout = 20.0
def getatoms():
return Icosahedron('Au', 3)
def run_server(launchclient=True):
atoms = getatoms()
with SocketIOCalculator(log=sys.stdout, port=port,
timeout=timeout) as calc:
if launchclient:
thread = launch_client_thread()
atoms.calc = calc
opt = BFGS(atoms)
opt.run()
if launchclient:
thread.join()
forces = atoms.get_forces()
energy = atoms.get_potential_energy()
atoms.calc = EMT()
ref_forces = atoms.get_forces()
ref_energy = atoms.get_potential_energy()
refatoms = run_normal()
ref_energy = refatoms.get_potential_energy()
eerr = abs(energy - ref_energy)
ferr = np.abs(forces - ref_forces).max()
perr = np.abs(refatoms.positions - atoms.positions).max()
print('errs e={} f={} pos={}'.format(eerr, ferr, perr))
assert eerr < 1e-12, eerr
assert ferr < 1e-12, ferr
assert perr < 1e-12, perr
def run_normal():
atoms = getatoms()
atoms.calc = EMT()
opt = BFGS(atoms)
opt.run()
return atoms
def run_client():
atoms = getatoms()
atoms.calc = EMT()
import socket
BrokenPipe = socket.error if sys.version_info[0] == 2 else BrokenPipeError
try:
with open('client.log', 'w') as fd:
client = SocketClient(log=fd, port=port,
timeout=timeout)
client.run(atoms, use_stress=False)
except BrokenPipe:
# I think we can find a way to close sockets so as not to get an
# error, but presently things are not like that.
pass
def launch_client_thread():
thread = threading.Thread(target=run_client)
thread.start()
return thread
#try:
run_server()
#finally:
# if os.path.exists(unixsocket):
# os.unlink(unixsocket)
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