Changeset 4c648a for tests

Timestamp:

Sep 14, 2016, 6:43:46 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, 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_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, 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, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

eaef9b

Parents:

45f4b6b

git-author:

Frederik Heber <heber@…> (06/12/16 09:01:25)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:46)

Message:

UNBREAKS: No longer downsample all grids but enforce a coarser global grid for charge and potential grids.

• this is done via the implemented setZeroInstance() in both FragmentationAutomationAction for the charge grid and in AnalyseFragmentationResultsAction for the charge and potential grids.
• TESTS: as the setting of the ZeroInstance is now working, the long-range regression tests are functional again and we removed the XFAIL.

File:

• tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) (4 diffs)

tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at

@@ -55 +55 @@
 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC])
 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results])
-AT_XFAIL_IF([/bin/true])
 
 file=BondFragmentLongRangeResults_OBC.dat
@@ -76 +75 @@
 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC and forces])
 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange])
-AT_XFAIL_IF([/bin/true])
 
 file=BondFragmentLongRangeResults_OBC.dat
@@ -94 +92 @@
 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC])
 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results])
-AT_XFAIL_IF([/bin/true])
 
 file=BondFragmentLongRangeResults_PBC.dat
@@ -115 +112 @@
 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC and forces])
 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange])
-AT_XFAIL_IF([/bin/true])
 
 file=BondFragmentLongRangeResults_PBC.dat