Changeset 16c6f7 for tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at

Timestamp:

Nov 4, 2016, 9:37:49 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

e47ac7

Parents:

6829d2

git-author:

Frederik Heber <heber@…> (10/20/16 14:27:51)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:49)

Message:

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

• TESTS: added way how to create .dat files for all fitting regression tests.
• TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
• TESTFIX: needed to slightly modify fitted potential values and charges.

File:

• tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) (3 diffs)

tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at ¶

@@ -21 +21 @@
 AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters])
 AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
 
 input=water.pdb
@@ -37 +36 @@
 AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters])
 AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
 
 # homology file created with water.pdb and as follows:
@@ -54 +52 @@
 AT_CHECK([grep "L2-Norm" stdout | awk '{if ($6 > 1e1) exit 1}'], 0, [ignore], [ignore])
 AT_CHECK([grep "L1-Norm" stdout | awk '{if ($6 > 1e0) exit 1}'], 0, [ignore], [ignore])
-AT_CHECK([grep "Adding particle O1.*-0.73" stdout], 0, [ignore], [ignore])
-AT_CHECK([grep "Adding particle H1.*0.36" stdout], 0, [ignore], [ignore])
+AT_CHECK([grep "Adding particle O1.*-0.69" stdout], 0, [ignore], [ignore])
+AT_CHECK([grep "Adding particle H1.*0.34" stdout], 0, [ignore], [ignore])
 AT_CHECK([grep "atom O1.*received .*O1" stdout], 0, [ignore], [ignore])
 AT_CHECK([grep "atom H2.*received .*H1" stdout], 0, [ignore], [ignore])