/usr/share/pyshared/ase/test/strain.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 25 26 27 28 29 30 31 32 33 | from math import sqrt
from ase import Atoms
from ase.constraints import StrainFilter
from ase.optimize.mdmin import MDMin
from ase.io import PickleTrajectory
try:
from asap3 import EMT
except ImportError:
pass
else:
a = 3.6
b = a / 2
cu = Atoms('Cu', cell=[(0,b,b),(b,0,b),(b,b,0)], pbc=1) * (6, 6, 6)
cu.set_calculator(EMT())
f = StrainFilter(cu, [1, 1, 1, 0, 0, 0])
opt = MDMin(f, dt=0.01)
t = PickleTrajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.001)
# HCP:
from ase.lattice.surface import hcp0001
cu = hcp0001('Cu', (1, 1, 2), a=a / sqrt(2))
cu.cell[1,0] += 0.05
cu *= (6, 6, 3)
cu.set_calculator(EMT())
f = StrainFilter(cu)
opt = MDMin(f, dt=0.01)
t = PickleTrajectory('Cu.traj', 'w', cu)
opt.attach(t)
opt.run(0.01)
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