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)
from __future__ import print_function
from ase.io import read
from ase.calculators.socketio import SocketClient
from gpaw import GPAW, Mixer
# 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)
from ase.io import read
from ase.calculators.cp2k import CP2K
# Define atoms object
atoms = read("init.xyz", 0)
# Set CP2K calculator #################
workdir = "CP2Ktest"
aux_settings = {"label": workdir}
if "ASE_CP2K_COMMAND" not in os.environ:
print("$ASE_CP2K_COMMAND not defined")
print(
'You can try with:\n "export ASE_CP2K_COMMAND=/usr/bin/cp2k_shell" \n\n'
)
sys.exit()
calc = CP2K(**aux_settings)
atoms.set_calculator(calc)
# Create Client
# inet
port = 10200
host = "localhost"
client = SocketClient(host=host, port=port)
client.run(atoms)