1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
|
# fmt: off
import numpy as np
from ase.build import bulk
from ase.calculators.emt import EMT
from ase.io import read, write
def test_issue276(testdir):
atoms = bulk("Cu")
atoms.rattle()
atoms.calc = EMT()
forces = atoms.get_forces()
write("tmp.xyz", atoms)
atoms2 = read("tmp.xyz")
forces2 = atoms.get_forces()
assert np.abs(forces - forces2).max() < 1e-6
write("tmp2.xyz", atoms2)
atoms3 = read("tmp2.xyz")
forces3 = atoms3.get_forces()
assert np.abs(forces - forces3).max() < 1e-6
|
