source: tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data@ 4fc0ea

Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision stable
Last change on this file since 4fc0ea was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

TESTFIX: Changes to various regression and Python tests because of modified output precision.

  • basically needed to change all .data files diff'ed against in tests.
  • TESTS: Removed XFAIL from all tests marked earlier as such.
  • TESTS: for the MolecularDynamics integration tests the ekin files have slightly changed but only in the last digits (typical relative error of 1e-5 at most).
  • Property mode set to 100644
File size: 4.9 KB
Line 
1# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
2# Box 20 0 0 0 20 0 0 0 20
3C 1 6 10 10 0 0 0 0 0 0 2 0 0 0
4C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0
5C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0
6C 4 10.8 10 10 0 0 0 -0.2645886245 0 0 3 5 0 0
7C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0
8# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
9C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0
10C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0
11C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0
12C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0
13C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0
14# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
15C 1 5.998599797 10 10 0 0 0 -0.0654010162 0 0 2 0 0 0
16C 2 7.475005374 10 10 0 0 0 0.04329728251 0 0 1 3 0 0
17C 3 9.033235043 10 10 0 0 0 0.04425509333 0 0 2 4 0 0
18C 4 10.67509978 10 10 0 0 0 0.04320203061 0 0 3 5 0 0
19C 5 12.39859768 10 10 0 0 0 -0.06535339025 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 5.996818153 10 10 0 0 0 -0.05550010988 0 0 2 0 0 0
22C 2 7.491943473 10 10 0 0 0 0.04081014944 0 0 1 3 0 0
23C 3 9.064179956 10 10 0 0 0 0.0294116715 0 0 2 4 0 0
24C 4 10.69199365 10 10 0 0 0 0.04073606463 0 0 3 5 0 0
25C 5 12.39681225 10 10 0 0 0 -0.0554577757 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 5.986831043 10 10 0 0 0 0.09686060366 0 0 2 0 0 0
28C 2 7.769872444 10 10 0 0 0 -0.226175648 0 0 1 3 0 0
29C 3 9.125496114 10 10 0 0 0 0.2592809767 0 0 2 4 0 0
30C 4 10.9710688 10 10 0 0 0 -0.2274932993 0 0 3 5 0 0
31C 5 12.38680622 10 10 0 0 0 0.09752736699 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 5.99318017 10 10 0 0 0 -0.03108916338 0 0 2 0 0 0
34C 2 7.534426342 10 10 0 0 0 0.06296150909 0 0 1 3 0 0
35C 3 9.194657646 10 10 0 0 0 -0.06376056673 0 0 2 4 0 0
36C 4 10.73437687 10 10 0 0 0 0.06300384327 0 0 3 5 0 0
37C 5 12.39318502 10 10 0 0 0 -0.03111562224 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 5.991637462 10 10 0 0 0 -0.003143312859 0 0 2 0 0 0
40C 2 7.585696272 10 10 0 0 0 0.0006614715613 0 0 1 3 0 0
41C 3 9.181006837 10 10 0 0 0 0.004963682596 0 0 2 4 0 0
42C 4 10.78571129 10 10 0 0 0 0.0006403044713 0 0 3 5 0 0
43C 5 12.39164214 10 10 0 0 0 -0.003122145769 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 5.991463941 10 10 0 0 0 -0.00276230524 0 0 2 0 0 0
46C 2 7.586240632 10 10 0 0 0 0.0005133019315 0 0 1 3 0 0
47C 3 9.181992781 10 10 0 0 0 0.004476839527 0 0 2 4 0 0
48C 4 10.78623835 10 10 0 0 0 0.0005768032014 0 0 3 5 0 0
49C 5 12.39147007 10 10 0 0 0 -0.00280463942 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 5.990205908 10 10 0 0 0 -0.001100688678 0 0 2 0 0 0
52C 2 7.588126448 10 10 0 0 0 0.002651178017 0 0 1 3 0 0
53C 3 9.191059183 10 10 0 0 0 -0.001582239975 0 0 2 4 0 0
54C 4 10.79102586 10 10 0 0 0 -0.0004974266141 0 0 3 5 0 0
55C 5 12.38995003 10 10 0 0 0 0.000529177249 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 5.989372562 10 10 0 0 0 0.0005820949739 0 0 2 0 0 0
58C 2 7.590465046 10 10 0 0 0 -0.001524030477 0 0 1 3 0 0
59C 3 9.188691625 10 10 0 0 0 0.001000145001 0 0 2 4 0 0
60C 4 10.78880898 10 10 0 0 0 0.0006826386512 0 0 3 5 0 0
61C 5 12.39019131 10 10 0 0 0 -0.0007408481486 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 5.989660826 10 10 0 0 0 -2.645886245e-05 0 0 2 0 0 0
64C 2 7.589611413 10 10 0 0 0 2.645886245e-05 0 0 1 3 0 0
65C 3 9.189608568 10 10 0 0 0 0.000259296852 0 0 2 4 0 0
66C 4 10.79009139 10 10 0 0 0 -0.000259296852 0 0 3 5 0 0
67C 5 12.39005057 10 10 0 0 0 0 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 5.989648293 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0
70C 2 7.58962598 10 10 0 0 0 0.0001693367197 0 0 1 3 0 0
71C 3 9.189929498 10 10 0 0 0 -0.000280463942 0 0 2 4 0 0
72C 4 10.78973837 10 10 0 0 0 0.0003333816669 0 0 3 5 0 0
73C 5 12.39005057 10 10 0 0 0 -0.0002116708996 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 5.989639938 10 10 0 0 0 1.355252716e-21 0 0 2 0 0 0
76C 2 7.589643245 10 10 0 0 0 6.350126988e-05 0 0 1 3 0 0
77C 3 9.189762741 10 10 0 0 0 1.058354498e-05 0 0 2 4 0 0
78C 4 10.78993695 10 10 0 0 0 -2.116708996e-05 0 0 3 5 0 0
79C 5 12.3900294 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 5.989639938 10 10 0 0 0 5.29177249e-06 0 0 2 0 0 0
82C 2 7.589653604 10 10 0 0 0 5.820949739e-05 0 0 1 3 0 0
83C 3 9.189768804 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0
84C 4 10.78992509 10 10 0 0 0 -1.587531747e-05 0 0 3 5 0 0
85C 5 12.39002234 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.989640467 10 10 0 0 0 6.879304237e-05 0 0 2 0 0 0
88C 2 7.589767551 10 10 0 0 0 -6.879304237e-05 0 0 1 3 0 0
89C 3 9.189774868 10 10 0 0 0 6.879304237e-05 0 0 2 4 0 0
90C 4 10.78988952 10 10 0 0 0 -1.587531747e-05 0 0 3 5 0 0
91C 5 12.39001705 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.98964104 10 10 0 0 0 0 0 0 2 0 0 0
94C 2 7.58970583 10 10 0 0 0 0 0 0 1 3 0 0
95C 3 9.189781438 10 10 0 0 0 0 0 0 2 4 0 0
96C 4 10.78988794 10 10 0 0 0 0 0 0 3 5 0 0
97C 5 12.39001176 10 10 0 0 0 0 0 0 4 0 0 0
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