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from gpaw import GPAW, Mixer
from ase.calculators.socketio import SocketClient
from ase.io import read
# The atomic numbers are not transferred over the socket, so we have to
# read the file
atoms = read('initial.traj')
unixsocket = 'ase_server_socket'
atoms.calc = GPAW(
mode='lcao',
basis='dzp',
txt='gpaw.client.txt',
mixer=Mixer(0.7, 7, 20.0),
)
client = SocketClient(unixsocket=unixsocket)
# Each step of the loop changes the atomic positions, but the generator
# yields None.
for i, _ in enumerate(client.irun(atoms, use_stress=False)):
print('step:', i)
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