/usr/share/pyshared/ase/test/cmdline.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 | import numpy as np
from ase.tasks.main import run
atoms, task = run('H2 --bond-length=0.78 -R 0.01 -F 5,2 --atomize')
atoms, task = run('H2 H -s')
results = np.array(task.results['H2'])
assert abs(results -
[1.071, 0.000, 0.779, 862.780, 5.349, 5.349]).max() < 0.001
atoms, task = run('bulk Cu -F 5,2')
atoms, task = run('bulk Cu -s')
results = np.array(task.results['Cu'])
assert abs(results -
[-0.0057, 0.0014, 11.5654, 134.4389]).max() < 0.001
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