1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
from ase.build import bulk
from ase.calculators.emt import EMT
from ase.io import read
from ase.md import VelocityVerlet
from ase.units import fs
from ase.utils.forcecurve import force_curve
def test_forcecurve(testdir, plt):
atoms = bulk('Au', cubic=True) * (2, 1, 1)
atoms.calc = EMT()
atoms.rattle(stdev=0.05)
with VelocityVerlet(atoms, timestep=12.0 * fs,
trajectory='tmp.traj') as md:
md.run(steps=10)
images = read('tmp.traj', ':')
force_curve(images)
# import pylab as plt
# plt.show()
|
