/usr/share/pyshared/ase/test/dimer.py is in python-ase 3.6.0.2515-1.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | from ase import Atom, Atoms
from ase.calculators.lj import LennardJones
from ase.constraints import FixBondLength
dimer = Atoms([Atom('X', (0, 0, 0)),
Atom('X', (0, 0, 1))],
calculator=LennardJones(),
constraint=FixBondLength(0, 1))
print dimer.get_forces()
print dimer.positions
dimer.positions[:] += 0.1
print dimer.positions
dimer.positions[:, 2] += 5.1
print dimer.positions
dimer.positions[:] = [(1,2,3),(4,5,6)]
print dimer.positions
dimer.set_positions([(1,2,3),(4,5,6.2)])
print dimer.positions
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