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
38
39
40
41
42
43
44
45
46
47
|
import pytest
import ase.build
from ase.io import write
def build_layer():
atoms = ase.build.mx2(formula='MoS2', kind='2H', a=3.18, thickness=3.19)
atoms.cell[2, 2] = 7
atoms.set_pbc((1, 1, 1))
return atoms
@pytest.fixture(
params=[
(build_layer(), 'layer'),
(ase.build.bulk('Ti'), 'bulk'),
],
ids=['layer', 'bulk'],
)
def file(request, testdir):
atoms, dimtype = request.param
file = f'atoms.{dimtype}.cfg'
write(file, atoms)
return file
@pytest.mark.parametrize("display_all", [False, True])
def test_single(cli, file, display_all):
if display_all:
output = cli.ase('dimensionality', '--display-all', file)
else:
output = cli.ase('dimensionality', file)
rows = output.split('\n')
rows = [line for line in rows if len(line) > 1]
assert len(rows) >= 3
rows = rows[2:]
row = rows[0].split()
if 'layer' in file:
assert row[1] == '2D'
elif 'bulk' in file:
assert row[1] == '3D'
if display_all:
assert len(rows) > 1
|
