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
35
36
37
|
"""Integration test for the packmol package."""
import subprocess
WATER_XYZ = """\
3
water molecule
O 0.000 0.000 0.000
H 0.957 0.000 0.000
H -0.240 0.927 0.000
"""
def test_pack_water_box(tmp_path):
"""Test that packmol can pack water molecules into a box."""
(tmp_path / "water.xyz").write_text(WATER_XYZ)
(tmp_path / "input.inp").write_text("""\
tolerance 2.0
filetype xyz
output output.xyz
structure water.xyz
number 10
inside box 0. 0. 0. 20. 20. 20.
end structure
""")
result = subprocess.run(
["packmol"],
stdin=open(tmp_path / "input.inp"),
capture_output=True,
cwd=tmp_path,
)
assert result.returncode == 0
assert (tmp_path / "output.xyz").exists()
|
