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import sys
from ase.build import molecule
from ase.calculators.socketio import SocketIOCalculator
from ase.io import write
from ase.optimize import BFGS
unixsocket = 'ase_server_socket'
atoms = molecule('H2O', vacuum=3.0)
atoms.rattle(stdev=0.1)
write('initial.traj', atoms)
opt = BFGS(atoms, trajectory='opt.driver.traj', logfile='opt.driver.log')
with SocketIOCalculator(log=sys.stdout, unixsocket=unixsocket) as calc:
# Server is now running and waiting for connections.
# If you want to launch the client process here directly,
# instead of manually in the terminal, uncomment these lines:
#
# from subprocess import Popen
# proc = Popen([sys.executable, 'example_client_gpaw.py'])
atoms.calc = calc
opt.run(fmax=0.05)
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