Skip to content

Commit e7bc432

Browse files
mbercxmbercx
committed
🧪 PwOutput: adapt regression so base outputs are located
1 parent 3f9ae23 commit e7bc432

File tree

5 files changed

+195
-189
lines changed

5 files changed

+195
-189
lines changed

‎tests/outputs/test_pw_output.py‎

Lines changed: 7 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -25,11 +25,13 @@ def test_default_xml(data_regression, xml_format):
2525

2626
data_regression.check(
2727
{
28-
"outputs": pw_out.raw_outputs,
29-
"structure": pw_out.get_output("structure"),
30-
"fermi_energy": pw_out.get_output("fermi_energy"),
31-
"forces": pw_out.get_output("forces"),
32-
"stress": pw_out.get_output("stress"),
28+
"base_outputs": {
29+
"structure": pw_out.get_output("structure"),
30+
"fermi_energy": pw_out.get_output("fermi_energy"),
31+
"forces": pw_out.get_output("forces"),
32+
"stress": pw_out.get_output("stress"),
33+
},
34+
"raw_outputs": pw_out.raw_outputs,
3335
}
3436
)
3537

‎tests/outputs/test_pw_output/test_default_xml_211101_.yml‎

Lines changed: 43 additions & 42 deletions
Original file line numberDiff line numberDiff line change
@@ -1,12 +1,46 @@
1-
fermi_energy: 0.2681470452273149
2-
forces:
3-
- - 0.0
4-
- 0.0
5-
- -0.1714861209572958
6-
- - 0.0
7-
- 0.0
8-
- 0.1714861209572958
9-
outputs:
1+
base_outputs:
2+
fermi_energy: 0.2681470452273149
3+
forces:
4+
- - 0.0
5+
- 0.0
6+
- -0.1714861209572958
7+
- - 0.0
8+
- 0.0
9+
- 0.1714861209572958
10+
stress:
11+
- - 19.802407083925143
12+
- 3.18983295531761e-15
13+
- 3.18983295531761e-15
14+
- - 3.18983295531761e-15
15+
- 19.80240708381206
16+
- -2.0905686714208327e-10
17+
- - 7.974582388294028e-15
18+
- -2.0906005697503858e-10
19+
- 27.973035720921214
20+
structure:
21+
atomic_species:
22+
- Si
23+
cell:
24+
- - 3.866974633097699
25+
- 0.0
26+
- 0.0
27+
- - 1.9334873165488495
28+
- 3.348898268062178
29+
- 0.0
30+
- - 1.9334873165488495
31+
- 1.1162994227207257
32+
- 3.1573715664993287
33+
positions:
34+
- - 5.800461949646548
35+
- 3.348898268062178
36+
- 2.368028674849497
37+
- - 3.866974633097699
38+
- 2.232598845341452
39+
- 1.5786857831996646
40+
symbols:
41+
- Si
42+
- Si
43+
raw_outputs:
1044
stdout:
1145
code_version: '7.0'
1246
wall_time_seconds: 1.96
@@ -997,36 +1031,3 @@ outputs:
9971031
'@label': PWSCF
9981032
cpu: 1.656023
9991033
wall: 1.952980041503906
1000-
stress:
1001-
- - 19.802407083925143
1002-
- 3.18983295531761e-15
1003-
- 3.18983295531761e-15
1004-
- - 3.18983295531761e-15
1005-
- 19.80240708381206
1006-
- -2.0905686714208327e-10
1007-
- - 7.974582388294028e-15
1008-
- -2.0906005697503858e-10
1009-
- 27.973035720921214
1010-
structure:
1011-
atomic_species:
1012-
- Si
1013-
cell:
1014-
- - 3.866974633097699
1015-
- 0.0
1016-
- 0.0
1017-
- - 1.9334873165488495
1018-
- 3.348898268062178
1019-
- 0.0
1020-
- - 1.9334873165488495
1021-
- 1.1162994227207257
1022-
- 3.1573715664993287
1023-
positions:
1024-
- - 5.800461949646548
1025-
- 3.348898268062178
1026-
- 2.368028674849497
1027-
- - 3.866974633097699
1028-
- 2.232598845341452
1029-
- 1.5786857831996646
1030-
symbols:
1031-
- Si
1032-
- Si

‎tests/outputs/test_pw_output/test_default_xml_220603_.yml‎

Lines changed: 43 additions & 42 deletions
Original file line numberDiff line numberDiff line change
@@ -1,12 +1,46 @@
1-
fermi_energy: 0.2454594023920023
2-
forces:
3-
- - 0.0
4-
- 1.5988141933326028e-26
5-
- -3.5990582562436014e-05
6-
- - 0.0
7-
- -1.5988141933326028e-26
8-
- 3.5990582562436014e-05
9-
outputs:
1+
base_outputs:
2+
fermi_energy: 0.2454594023920023
3+
forces:
4+
- - 0.0
5+
- 1.5988141933326028e-26
6+
- -3.5990582562436014e-05
7+
- - 0.0
8+
- -1.5988141933326028e-26
9+
- 3.5990582562436014e-05
10+
stress:
11+
- - 7.558511471674453
12+
- 2.3923747164882088e-15
13+
- 1.5949164776588057e-15
14+
- - 2.3923747164882088e-15
15+
- 7.558511471631286
16+
- -7.979686121022537e-11
17+
- - 7.974582388294029e-16
18+
- -7.979526629374773e-11
19+
- 7.558372726521109
20+
structure:
21+
atomic_species:
22+
- Si
23+
cell:
24+
- - 3.866974633097699
25+
- 0.0
26+
- 0.0
27+
- - 1.9334873165488495
28+
- 3.348898268062178
29+
- 0.0
30+
- - 1.9334873165488495
31+
- 1.1162994227207257
32+
- 3.1573715664993287
33+
positions:
34+
- - 5.800461949646548
35+
- 3.348898268062178
36+
- 2.368028674849497
37+
- - 3.866974633097699
38+
- 2.232598845341452
39+
- 1.5786857831996646
40+
symbols:
41+
- Si
42+
- Si
43+
raw_outputs:
1044
stdout:
1145
code_version: '7.1'
1246
wall_time_seconds: 2.02
@@ -1049,36 +1083,3 @@ outputs:
10491083
'@label': PWSCF
10501084
cpu: 1.709661
10511085
wall: 2.017408132553101
1052-
stress:
1053-
- - 7.558511471674453
1054-
- 2.3923747164882088e-15
1055-
- 1.5949164776588057e-15
1056-
- - 2.3923747164882088e-15
1057-
- 7.558511471631286
1058-
- -7.979686121022537e-11
1059-
- - 7.974582388294029e-16
1060-
- -7.979526629374773e-11
1061-
- 7.558372726521109
1062-
structure:
1063-
atomic_species:
1064-
- Si
1065-
cell:
1066-
- - 3.866974633097699
1067-
- 0.0
1068-
- 0.0
1069-
- - 1.9334873165488495
1070-
- 3.348898268062178
1071-
- 0.0
1072-
- - 1.9334873165488495
1073-
- 1.1162994227207257
1074-
- 3.1573715664993287
1075-
positions:
1076-
- - 5.800461949646548
1077-
- 3.348898268062178
1078-
- 2.368028674849497
1079-
- - 3.866974633097699
1080-
- 2.232598845341452
1081-
- 1.5786857831996646
1082-
symbols:
1083-
- Si
1084-
- Si

‎tests/outputs/test_pw_output/test_default_xml_230310_.yml‎

Lines changed: 59 additions & 58 deletions
Original file line numberDiff line numberDiff line change
@@ -1,18 +1,62 @@
1-
fermi_energy: 0.3341310716080565
2-
forces:
3-
- - 0.0
4-
- 0.0
5-
- 0.0
6-
- - 0.0
7-
- 5.35218353163836e-16
8-
- -0.6955670660871802
9-
- - 0.0
10-
- 0.0
11-
- 0.6955670660871802
12-
- - 0.0
13-
- 9.008856055736822e-25
14-
- -3.12669022280311e-25
15-
outputs:
1+
base_outputs:
2+
fermi_energy: 0.3341310716080565
3+
forces:
4+
- - 0.0
5+
- 0.0
6+
- 0.0
7+
- - 0.0
8+
- 5.35218353163836e-16
9+
- -0.6955670660871802
10+
- - 0.0
11+
- 0.0
12+
- 0.6955670660871802
13+
- - 0.0
14+
- 9.008856055736822e-25
15+
- -3.12669022280311e-25
16+
stress:
17+
- - -62.88281405555692
18+
- -2.551866364254089e-14
19+
- 9.569498865952834e-15
20+
- - -2.232883068722328e-14
21+
- -62.88281405798721
22+
- -4.474386661006401e-10
23+
- - 2.551866364254089e-14
24+
- -4.474059703128484e-10
25+
- -64.86202242723162
26+
structure:
27+
atomic_species:
28+
- Co
29+
- Li
30+
- O
31+
cell:
32+
- - 1.408031023645586
33+
- -0.8129270905467474
34+
- 4.684533881024199
35+
- - 0.0
36+
- 1.6258541809934943
37+
- 4.684533881024199
38+
- - -1.408031023645586
39+
- -0.8129270905467474
40+
- 4.684533881024199
41+
positions:
42+
- - 0.0
43+
- 0.0
44+
- 0.0
45+
- - 0.0
46+
- 0.0
47+
- 3.6608016115988686
48+
- - 0.0
49+
- 0.0
50+
- 10.392800031473733
51+
- - 0.0
52+
- 0.0
53+
- 7.026800821486302
54+
symbols:
55+
- Co
56+
- O
57+
- O
58+
- Li
59+
raw_outputs:
1660
stdout:
1761
code_version: '7.2'
1862
wall_time_seconds: 100.44
@@ -1664,46 +1708,3 @@ outputs:
16641708
'@label': PWSCF
16651709
cpu: 39.075905
16661710
wall: 100.4280431270599
1667-
stress:
1668-
- - -62.88281405555692
1669-
- -2.551866364254089e-14
1670-
- 9.569498865952834e-15
1671-
- - -2.232883068722328e-14
1672-
- -62.88281405798721
1673-
- -4.474386661006401e-10
1674-
- - 2.551866364254089e-14
1675-
- -4.474059703128484e-10
1676-
- -64.86202242723162
1677-
structure:
1678-
atomic_species:
1679-
- Co
1680-
- Li
1681-
- O
1682-
cell:
1683-
- - 1.408031023645586
1684-
- -0.8129270905467474
1685-
- 4.684533881024199
1686-
- - 0.0
1687-
- 1.6258541809934943
1688-
- 4.684533881024199
1689-
- - -1.408031023645586
1690-
- -0.8129270905467474
1691-
- 4.684533881024199
1692-
positions:
1693-
- - 0.0
1694-
- 0.0
1695-
- 0.0
1696-
- - 0.0
1697-
- 0.0
1698-
- 3.6608016115988686
1699-
- - 0.0
1700-
- 0.0
1701-
- 10.392800031473733
1702-
- - 0.0
1703-
- 0.0
1704-
- 7.026800821486302
1705-
symbols:
1706-
- Co
1707-
- O
1708-
- O
1709-
- Li

0 commit comments

Comments
 (0)