/usr/share/pyshared/ase/test/emt2.py is in python-ase 3.6.0.2515-1.
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 | from ase.calculators.emt import EMT
from ase import Atoms
from ase.structure import molecule
a1 = Atoms('Au', calculator=EMT())
e1 = a1.get_potential_energy()
a2 = molecule('C6H6', calculator=EMT())
e2 = a2.get_potential_energy()
a1.translate((0, 0, 50))
a3 = a1 + a2
a3.calc = EMT()
e3 = a3.get_potential_energy()
print e1, e2, e3, e3 - e1 - e2
assert abs(e3 - e1 - e2) < 1e-13
|