/usr/share/pyshared/ase/test/maxwellboltzmann.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 | from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
from ase.lattice.cubic import FaceCenteredCubic
atoms = FaceCenteredCubic(size=(50,50,50), symbol="Cu", pbc=False)
print "Number of atoms:", len(atoms)
MaxwellBoltzmannDistribution(atoms, 0.1)
temp = atoms.get_kinetic_energy() / (1.5 * len(atoms))
print "Temperature", temp, " (should be 0.1)"
assert abs(temp - 0.1) < 1e-3
|