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
|
import pytest
calc = pytest.mark.calculator
def dict_is_subset(d1, d2):
"""True if all the key-value pairs in dict 1 are in dict 2"""
for key, value in d1.items():
if key not in d2:
return False
elif d2[key] != value:
return False
else:
return True
@calc('vasp')
def test_vasp_xc(factory):
"""
Run some tests to ensure that the xc setting in the VASP calculator
works.
"""
calc_vdw = factory.calc(xc='optb86b-vdw')
assert dict_is_subset({
'param1': 0.1234,
'param2': 1.0
}, calc_vdw.float_params)
calc_hse = factory.calc(xc='hse06',
hfscreen=0.1,
gga='RE',
encut=400,
sigma=0.5)
assert dict_is_subset({
'hfscreen': 0.1,
'encut': 400,
'sigma': 0.5
}, calc_hse.float_params)
assert dict_is_subset({'gga': 'RE'}, calc_hse.string_params)
calc_pw91 = factory.calc(xc='pw91',
kpts=(2, 2, 2),
gamma=True,
lreal='Auto')
assert dict_is_subset(
{
'pp': 'PW91',
'kpts': (2, 2, 2),
'gamma': True,
'reciprocal': False
}, calc_pw91.input_params)
|
