Changeset 038ccd for tests/regression/Molecules/ForceAnnealing/post

Timestamp:

Apr 10, 2018, 6:43:30 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:

2f3905

Parents:

be729b

git-author:

Frederik Heber <frederik.heber@…> (11/06/17 22:37:52)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:30)

Message:

TESTFIX: Needed to change ForceAnnealing Python and regression test due to not using velocity.

• the position update is no longer stored as the atomic velocitz (hack) and therefore the post configuration files have changed.
• TESTFIX: Removed XFAIL from regression test (and redo) and from Python test without bondgraph.

File:

• tests/regression/Molecules/ForceAnnealing/post/test.conf (modified) (1 diff)

tests/regression/Molecules/ForceAnnealing/post/test.conf

@@ -83 +83 @@
 Ion_Type2_3     7.283585982     3.275186040     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 10
 
-Ion_Type1_1     9.784972366     2.642999629     2.645886050     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 0
-Ion_Type1_2     9.784972366     2.642999629     4.425886024     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 1
-Ion_Type1_3     10.674926029    3.901650457     3.535886037     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 2
-Ion_Type1_4     8.535672384     4.784999597     2.645886050     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 3
-Ion_Type1_5     8.535672384     4.784999597     4.425886024     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 4
-Ion_Type1_6     6.391226967     3.906942228     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 5
-Ion_Type1_7     7.281180631     2.648291401     2.645886050     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 6
-Ion_Type1_8     7.281180631     2.648291401     4.425886024     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 7
-Ion_Type2_1     9.779680594     3.277591391     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 8
-Ion_Type2_2     8.530380612     4.160991378     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 9
-Ion_Type2_3     7.281180631     3.277591391     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 10
+Ion_Type1_1     9.784972366     2.642999629     2.645886050     0 # molecule nr 0
+Ion_Type1_2     9.784972366     2.642999629     4.425886024     0 # molecule nr 1
+Ion_Type1_3     10.674926029    3.901650457     3.535886037     0 # molecule nr 2
+Ion_Type1_4     8.535672384     4.784999597     2.645886050     0 # molecule nr 3
+Ion_Type1_5     8.535672384     4.784999597     4.425886024     0 # molecule nr 4
+Ion_Type1_6     6.391226967     3.906942228     3.535886037     0 # molecule nr 5
+Ion_Type1_7     7.281180631     2.648291401     2.645886050     0 # molecule nr 6
+Ion_Type1_8     7.281180631     2.648291401     4.425886024     0 # molecule nr 7
+Ion_Type2_1     9.779680594     3.277591391     3.535886037     0 # molecule nr 8
+Ion_Type2_2     8.530380612     4.160991378     3.535886037     0 # molecule nr 9
+Ion_Type2_3     7.281180631     3.277591391     3.535886037     0 # molecule nr 10