Changeset 23110a for tests/regression/Parser

Timestamp:

Jun 23, 2015, 6:29:02 AM (10 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

7774f7

Parents:

2fc697

git-author:

Frederik Heber <heber@…> (05/17/15 08:04:04)

git-committer:

Frederik Heber <heber@…> (06/23/15 06:29:02)

Message:

FIX: Regression test set-parameters-mpqc undo compared against wrong file.

• functionality is actually working and removed XFAIL_IF.
• regression test set-parameters-mpqc had too many white spaces in parser-parameters.

Location:

tests/regression/Parser/SetParameters/Mpqc

Files:

• testsuite-parser-set-parameters-mpqc-basis.at (modified) (1 diff)
• testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) (1 diff)
• testsuite-parser-set-parameters-mpqc.at (modified) (3 diffs)

tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at

@@ -28 +28 @@
 
 AT_SETUP([Parser - MPQC - set basis with Undo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([options mpqc set-mpqc-parameters basis undo])
 
 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" --undo], 0, [stdout], [ignore])
-AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
+AT_CHECK([fgrep "name = \"3-21G\"" test.in], 0, [ignore], [ignore])
 
 AT_CLEANUP

tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at

@@ -28 +28 @@
 
 AT_SETUP([Parser - MPQC - set maxiter with Undo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([options mpqc set-mpqc-parameters maxiter undo])
 
 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "maxiter = 499" --undo], 0, [stdout], [ignore])
-AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
+AT_CHECK([fgrep "maxiter = 1000" test.in], 0, [ignore], [ignore])
 
 AT_CLEANUP

tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at

@@ -21 +21 @@
 AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory])
 
-AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS"], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" "maxiter=499" "theory=CLKS"], 0, [stdout], [ignore])
 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
 
@@ -28 +28 @@
 
 AT_SETUP([Parser - MPQC - check in file with Undo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory undo])
 
-AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo], 0, [stdout], [ignore])
-AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" "maxiter=499" "theory=CLKS" --undo], 0, [stdout], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -40 +39 @@
 AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory redo])
 
-AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" "maxiter=499" "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])