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import os
from ase import Atoms
from ase.calculators.aims import Aims
from ase.calculators.socketio import SocketIOCalculator
from ase.optimize import BFGS
os.environ['ASE_AIMS_COMMAND'] = 'aims.x'
os.environ['AIMS_SPECIES_DIR'] = '/home/myname/FHIaims/species_defaults/light'
atoms = Atoms('HOH', positions=[[0, 0, -1], [0, 1, 0], [0, 0, 1]])
opt = BFGS(atoms, trajectory='opt-aims-socketio.traj')
aims = Aims(
xc='LDA', compute_forces=True, use_pimd_wrapper=('UNIX:mysocket', 31415)
)
with SocketIOCalculator(aims, unixsocket='mysocket') as calc:
atoms.calc = calc
opt.run(fmax=0.05)
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