Changeset 8450da for tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at

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:

6a5921, 897a01

Parents:

90ece9

git-author:

Frederik Heber <frederik.heber@…> (08/03/17 09:24:07)

git-committer:

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

Message:

ForceAnnealing functions now have better readable time step variables.

• _TimeStep is the parameter, Old.. and CurrentTimeStep designate the two reference time steps for calculating step width.
• Split functions into simple step width and using BB step width.
• TESTFIX: Removed XFAIL from all Python ForceAnnealing tests.
• TESTFIX: 5-body annealing without bond graph has slightly changed but quality of results is the same.

File:

• tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) (4 diffs)

tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at

@@ -32 +32 @@
 AT_SETUP([Python externalization - Force Annealing without bondgraph on 5-body Ising model])
 AT_KEYWORDS([python force-annealing ising])
-AT_XFAIL_IF([/bin/true])
 
 # we use forces from a simple Ising model with 5 "carbon" atoms in a row along the x axis
@@ -38 +37 @@
 file=five_carbon_test.data
 AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 15 5 "0"], 0, [stdout], [ignore])
-AT_CHECK([grep "Largest remaining force components.*0.0001" stdout], 0, [ignore], [ignore])
+AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data], 0, [ignore], [ignore])
 
@@ -45 +44 @@
 AT_SETUP([Python externalization - Force Annealing with bondgraph on 2-body Ising model])
 AT_KEYWORDS([python force-annealing ising bondgraph])
-AT_XFAIL_IF([/bin/true])
 AT_SKIP_IF([../../run ${abs_top_srcdir}/tests/Python/numpy_check.py])
 
@@ -59 +57 @@
 AT_SETUP([Python externalization - Force Annealing with bondgraph on 5-body Ising model])
 AT_KEYWORDS([python force-annealing ising bondgraph])
-AT_XFAIL_IF([/bin/true])
 AT_SKIP_IF([../../run ${abs_top_srcdir}/tests/Python/numpy_check.py])