/usr/share/pyshared/ase/test/example.py is in python-ase 3.6.0.2515-1.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 | from ase.all import *
atoms = Atoms('H7',
positions=[(0, 0, 0),
(1, 0, 0),
(0, 1, 0),
(1, 1, 0),
(0, 2, 0),
(1, 2, 0),
(0.5, 0.5, 1)],
constraint=[FixAtoms(range(6))],
calculator=LennardJones())
traj = PickleTrajectory('H.traj', 'w', atoms)
dyn = QuasiNewton(atoms, maxstep=0.2)
dyn.attach(traj.write)
dyn.run(fmax=0.01, steps=100)
print atoms
del atoms[-1]
print atoms
del atoms[5]
print atoms
assert len(atoms.constraints[0].index) == 5
|