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
|
from ase import Atoms
from ase.calculators.emt import EMT
from ase.md import VelocityVerlet
from ase.io import Trajectory
def test_md(testdir):
a = 3.6
b = a / 2
fcc = Atoms('Cu', positions=[(0, 0, 0)],
cell=[(0, b, b), (b, 0, b), (b, b, 0)],
pbc=1)
fcc *= (2, 1, 1)
fcc.calc = EMT()
fcc.set_momenta([(0.9, 0.0, 0.0), (-0.9, 0, 0)])
def f():
print(fcc.get_potential_energy(), fcc.get_total_energy())
with VelocityVerlet(fcc, timestep=0.1) as md:
md.attach(f)
with Trajectory('Cu2.traj', 'w', fcc) as traj:
md.attach(traj.write, interval=3)
md.run(steps=20)
with Trajectory('Cu2.traj', 'r') as traj:
traj[-1]
# Really?? No assertion at all?
|
