ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

# Optimize the Path:
relax = BFGS(band, trajectory=’neb.traj’)
relax.run(fmax=0.05)
Example3: Diffusion run using NEB, Restart old calculation
#!/usr/bin/env python
import os
from ase.io import read
from ase.neb import NEB
from ase.calculators.turbomole import Turbomole
from ase.optimize import BFGS
initial = read(’initial.coord’)
final = read(’final.coord’)
os.system(’rm -f coord; cp initial.coord coord’)
#restart
configs = read(’neb.traj@-5:’)
band = NEB(configs, climb=True)
#Set calculators
for config in configs:
config.set_calculator(Turbomole())
# Optimize:
relax = BFGS(band, trajectory=’neb.traj’)
relax.run(fmax=0.05)
For developers: python files affected by the turbomole interface
ase:
__init__.py
new lines 17from
ase.calculators import LennardJones, \
EMT, ASAP, Siesta, Dacapo, Vasp, Turbomole
ase/io:
__init__.py
new line 44
TURBOMOLE coord file (filename===’coord’)
new lines 145if
format == ’turbomole’:
from ase.io.turbomole import read_turbomole
return read_turbomole(filename)
new line 184
TURBOMOLE coord file turbomole
new lines 267elif
format == ’tmol’:
from ase.io.turbomole import write_turbomole
write_turbomole(filename, images)
return
new lines 349if
lines[0].startswith(’$coord’):
return ’turbomole’
ASE Manual, Release 3.6.1.2828
7.14. Calculators 121