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
70
|
import pytest
from pymatgen.core import Structure
from monty.serialization import loadfn
from emmet.core.absorption import AbsorptionDoc
from emmet.core.utils import jsanitize
import numpy as np
@pytest.fixture(scope="session")
def absorption_test_data(test_dir):
return loadfn(test_dir / "sample_absorptions.json")
def test_absorption_doc(absorption_test_data):
absorption_coeff = np.array(
[
0,
5504161142.509,
16485480924.4252,
41235259342.4927,
76990619286.8861,
109929386572.273,
164921201202.527,
230913400825.579,
285790460873.292,
371002598552.062,
]
)
imag_dielectric = [0.0, 0.0002, 0.0003]
energies = [
0,
0.0309,
0.0617,
0.0926,
0.1235,
0.1543,
0.1852,
0.2161,
0.2469,
0.2778,
]
data = absorption_test_data
structure = Structure.from_dict(jsanitize(data["input"]["structure"]))
task_id = data["task_id"]
kpoints = data["orig_inputs"]["kpoints"]
doc = AbsorptionDoc.from_structure(
structure=structure,
material_id="mp-{}".format(task_id),
task_id=task_id,
deprecated=False,
energies=data["output"]["dielectric"]["energy"],
real_d=data["output"]["dielectric"]["real"],
imag_d=data["output"]["dielectric"]["imag"],
absorption_co=data["output"]["optical_absorption_coeff"],
bandgap=data["output"]["bandgap"],
nkpoints=kpoints.num_kpts,
is_hubbard=False,
)
assert doc is not None
assert doc.property_name == "Optical absorption spectrum"
assert doc.energies[0:10] == energies
assert doc.material_id == "mp-1316"
assert doc.absorption_coefficient[0:10] == list(absorption_coeff)
assert doc.average_imaginary_dielectric[0:3] == imag_dielectric
assert doc.bandgap == 4.4652
|
