def run_client():
atoms = getatoms()
atoms.calc = EMT()
try:
with open('client.log', 'w') as fd:
client = SocketClient(log=fd, port=port, timeout=timeout)
client.run(atoms, use_stress=False)
except BrokenPipeError:
# 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
"outfilename": "aims.out",
}
dft_settings = {
# system settings
"xc": "pbe",
"spin": "none",
"compute_forces": True,
}
# ################# Set aims calculator ######################
workdir = "aims_rundir"
port_aims = 12345
aux_settings = {"label": workdir, "use_pimd_wrapper": ("localhost", port_aims)}
calc = Aims(**usr_settings, **dft_settings, **aux_settings)
# atoms.set_calculator(calc)
# ################# Create Client ############################
# inet
port_ipi = 10200
host_ipi = "localhost"
client = SocketClient(host=host_ipi, port=port_ipi)
# ################# Create ASE SERVER ############################
with SocketIOCalculator(calc, log="socketio.log", port=port_aims) as io_calc:
atoms.set_calculator(io_calc)
client.run(atoms)