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
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
|
from pathlib import Path
import pytest
from ase.calculators.calculator import Calculator
def test_directory_and_label():
def normalize(path):
"""Helper function to normalize path"""
return str(Path(path))
calc = Calculator()
assert calc.directory == '.'
assert calc.label is None
calc.directory = 'somedir'
assert calc.directory == 'somedir'
assert calc.label == 'somedir/'
# We cannot redundantly specify directory
with pytest.raises(ValueError):
calc = Calculator(directory='somedir',
label='anotherdir/label')
# Test only directory in directory
calc = Calculator(directory='somedir',
label='label')
assert calc.directory == 'somedir'
assert calc.label == 'somedir/label'
wdir = '/home/somedir'
calc = Calculator(directory=wdir,
label='label')
assert calc.directory == normalize(wdir)
assert calc.label == normalize(wdir) + '/label'
# Test we can handle pathlib directories
wdir = Path('/home/somedir')
calc = Calculator(directory=wdir,
label='label')
assert calc.directory == normalize(wdir)
assert calc.label == normalize(wdir) + '/label'
with pytest.raises(ValueError):
calc = Calculator(directory=wdir,
label='somedir/label')
# Passing in empty directories with directories in label should be OK
for wdir in ['somedir', '/home/directory']:
label = wdir + '/label'
expected_label = normalize(wdir) + '/label'
calc = Calculator(directory='', label=label)
assert calc.label == expected_label
assert calc.directory == normalize(wdir)
calc = Calculator(directory='.', label=label)
assert calc.label == expected_label
assert calc.directory == normalize(wdir)
def test_deprecated_get_spin_polarized():
calc = Calculator()
with pytest.warns(FutureWarning):
spinpol = calc.get_spin_polarized()
assert spinpol is False
|
