Changeset 90ece9 for tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data

Timestamp:

Apr 10, 2018, 6:43:31 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

8450da

Parents:

0c4f24

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 21:56:13)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:31)

Message:

TESTFIX: Fixes to Python tests due to changed anneal() and modified way of trajectory steps usage.

• TESTS: Removed XFAIL from ForceAnnealing python tests.

File:

• tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data (modified) (1 diff)

tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data

@@ -1 +1 @@
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
 # Box   20      0       0       0       20      0       0       0       20
-C       1       7.6     10      10      0       0       0       0       0       0       2       0       0       0       
-C       2       8.7     10      10      0       0       0       0       0       0       1       0       0       0       
+C       1       7.6     10      10      0       0       0       -0.264589       0       0       2       0       0       0       
+C       2       8.7     10      10      0       0       0       0.264589        0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.57354 10      10      0       0       0       -0.264589       0       0       2       0       0       0       
-C       2       8.72646 10      10      0       0       0       0.264589        0       0       1       0       0       0       
+C       1       7.57354 10      10      0       0       0       -0.236585       0       0       2       0       0       0       
+C       2       8.72646 10      10      0       0       0       0.236585        0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.35001 10      10      0       0       0       -0.236585       0       0       2       0       0       0       
-C       2       8.94999 10      10      0       0       0       0.236585        0       0       1       0       0       0       
+C       1       7.35001 10      10      0       0       0       -1.05835e-05    0       0       2       0       0       0       
+C       2       8.94999 10      10      0       0       0       1.05835e-05     0       0       1       0       0       0       
 # ATOMDATA      type    Id      x=3     u=3     F=3     neighbors=4
-C       1       7.35    10      10      0       0       0       -1.05835e-05    0       0       2       0       0       0       
-C       2       8.95    10      10      0       0       0       1.05835e-05     0       0       1       0       0       0       
+C       1       7.35    10      10      0       0       0       0       0       0       2       0       0       0       
+C       2       8.95    10      10      0       0       0       0       0       0       1       0       0       0