source: tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data@ 075357

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 075357 was 075357, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TEST: Adding Python test on ForceAnnealing using an Ising model with and without bondgraph.

  • We are not done yet with implementing optimization using the bond graph. The 2-body Ising test on using bond graph reveals that we have a problem when bonds need to shrink. In case of the test the updates from either side cancel each other and there is no progress. For the 5-body Ising test convergence is not monotone, probably also because of the need to proper deal with shrinking bonds.
  • TESTS: As Python ForceAnnealing test use numpy to compute damping_factor we have added a check for numpy presence and skip tests otherwise.
  • TESTFIX: Marked Python tests on ForceAnnealing using the bond graph as XFAIL because of this.
  • Property mode set to 100644
File size: 2.9 KB
RevLine 
[075357]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 7.6 10 10 0 0 0 0 0 0 2 0 0 0
4C 2 8.7 10 10 0 0 0 0 0 0 1 0 0 0
5# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
6C 1 7.57354 10 10 0 0 0 -0.264589 0 0 2 0 0 0
7C 2 8.72646 10 10 0 0 0 0.264589 0 0 1 0 0 0
8# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
9C 1 7.54708 10 10 0 0 0 -0.236585 0 0 2 0 0 0
10C 2 8.75292 10 10 0 0 0 0.236585 0 0 1 0 0 0
11# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
12C 1 7.44855 10 10 0 0 0 -0.208581 0 0 2 0 0 0
13C 2 8.85145 10 10 0 0 0 0.208581 0 0 1 0 0 0
14# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
15C 1 7.37085 10 10 0 0 0 -0.104301 0 0 2 0 0 0
16C 2 8.92915 10 10 0 0 0 0.104301 0 0 1 0 0 0
17# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
18C 1 7.36166 10 10 0 0 0 -0.0220667 0 0 2 0 0 0
19C 2 8.93834 10 10 0 0 0 0.0220667 0 0 1 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 7.36043 10 10 0 0 0 -0.0123404 0 0 2 0 0 0
22C 2 8.93957 10 10 0 0 0 0.0123404 0 0 1 0 0 0
23# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
24C 1 7.35919 10 10 0 0 0 -0.0110386 0 0 2 0 0 0
25C 2 8.94081 10 10 0 0 0 0.0110386 0 0 1 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 7.3546 10 10 0 0 0 -0.00972628 0 0 2 0 0 0
28C 2 8.9454 10 10 0 0 0 0.00972628 0 0 1 0 0 0
29# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
30C 1 7.35098 10 10 0 0 0 -0.00486843 0 0 2 0 0 0
31C 2 8.94902 10 10 0 0 0 0.00486843 0 0 1 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 7.35054 10 10 0 0 0 -0.00103719 0 0 2 0 0 0
34C 2 8.94946 10 10 0 0 0 0.00103719 0 0 1 0 0 0
35# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
36C 1 7.35049 10 10 0 0 0 -0.000571511 0 0 2 0 0 0
37C 2 8.94951 10 10 0 0 0 0.000571511 0 0 1 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 7.35043 10 10 0 0 0 -0.000518594 0 0 2 0 0 0
40C 2 8.94957 10 10 0 0 0 0.000518594 0 0 1 0 0 0
41# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
42C 1 7.3502 10 10 0 0 0 -0.000455092 0 0 2 0 0 0
43C 2 8.9498 10 10 0 0 0 0.000455092 0 0 1 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 7.35005 10 10 0 0 0 -0.000211671 0 0 2 0 0 0
46C 2 8.94995 10 10 0 0 0 0.000211671 0 0 1 0 0 0
47# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
48C 1 7.35003 10 10 0 0 0 -5.29177e-05 0 0 2 0 0 0
49C 2 8.94997 10 10 0 0 0 5.29177e-05 0 0 1 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 7.35002 10 10 0 0 0 -3.17506e-05 0 0 2 0 0 0
52C 2 8.94998 10 10 0 0 0 3.17506e-05 0 0 1 0 0 0
53# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
54C 1 7.35002 10 10 0 0 0 -2.11671e-05 0 0 2 0 0 0
55C 2 8.94998 10 10 0 0 0 2.11671e-05 0 0 1 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 7.35002 10 10 0 0 0 -2.11671e-05 0 0 2 0 0 0
58C 2 8.94998 10 10 0 0 0 2.11671e-05 0 0 1 0 0 0
59# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
60C 1 7.35002 10 10 0 0 0 -2.11671e-05 0 0 2 0 0 0
61C 2 8.94998 10 10 0 0 0 2.11671e-05 0 0 1 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 7.35002 10 10 0 0 0 -2.11671e-05 0 0 2 0 0 0
64C 2 8.94998 10 10 0 0 0 2.11671e-05 0 0 1 0 0 0
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