/usr/share/pyshared/ase/test/hcp.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 34 | try:
import scipy
except ImportError:
from ase.test import NotAvailable
raise NotAvailable('This test needs scipy module.')
import numpy as np
from ase.io import read, PickleTrajectory
from ase.lattice import bulk
from ase.calculators.emt import EMT
a0 = 3.52 / np.sqrt(2)
c0 = np.sqrt(8 / 3.0) * a0
print '%.4f %.3f' % (a0, c0 / a0)
for i in range(3):
traj = PickleTrajectory('Ni.traj', 'w')
eps = 0.01
for a in a0 * np.linspace(1 - eps, 1 + eps, 4):
for c in c0 * np.linspace(1 - eps, 1 + eps, 4):
ni = bulk('Ni', 'hcp', a=a, covera=c / a)
ni.set_calculator(EMT())
ni.get_potential_energy()
traj.write(ni)
configs = read('Ni.traj@:')
energies = [config.get_potential_energy() for config in configs]
ac = [(config.cell[0, 0], config.cell[2, 2]) for config in configs]
from ase.optimize import polyfit
p = polyfit(ac, energies)
from scipy.optimize import fmin_bfgs
a0, c0 = fmin_bfgs(p, (a0, c0))
print '%.4f %.3f' % (a0, c0 / a0)
assert abs(a0 - 2.466) < 0.001
assert abs(c0 / a0 - 1.632) < 0.005
|