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import sys
from ase.build import molecule
from ase.calculators.siesta import Siesta
from ase.calculators.socketio import SocketIOCalculator
from ase.optimize import BFGS
unixsocket = 'siesta'
fdf_arguments = {
'MD.TypeOfRun': 'Master',
'Master.code': 'i-pi',
'Master.interface': 'socket',
'Master.address': unixsocket,
'Master.socketType': 'unix',
}
# To connect through INET socket instead, use:
# fdf_arguments['Master.port'] = port
# fdf_arguments['Master.socketType'] = 'inet'
# Optional, for networking:
# fdf_arguments['Master.address'] = <hostname or IP address>
atoms = molecule('H2O', vacuum=3.0)
atoms.rattle(stdev=0.1)
siesta = Siesta(directory='siesta-calc', fdf_arguments=fdf_arguments)
opt = BFGS(atoms, trajectory='opt.siesta.traj', logfile='opt.siesta.log')
with SocketIOCalculator(siesta, log=sys.stdout, unixsocket=unixsocket) as calc:
atoms.calc = calc
opt.run(fmax=0.05)
# Note: Siesta does not exit cleanly - expect nonzero exit codes.
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