Changeset 599b32 for tests/GuiChecks/Fragmentation

Timestamp:

Jul 23, 2015, 10:34:39 PM (9 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:

d12d818

Parents:

a4dee7

git-author:

Frederik Heber <heber@…> (06/18/15 01:53:44)

git-committer:

Frederik Heber <heber@…> (07/23/15 22:34:39)

Message:

FIX: createGuiChecks can handle multi-lines.

• also we reduce verbosity by default.
• redid all GuiCheck test scripts.

File:

• tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) (2 diffs)

tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at

@@ -24 +24 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder \
-        -i $file \
-        --subgraph-dissection \
-        --verbose 1 \
-        --select-molecule-by-id 0 \
-        --select-molecules-atoms \
-        --fragment-molecule BondFragment \
-        --distance 1.55 \
-        --order 2 \
-        --fragment-automation \
-        --fragment-executable /bin/false], 
+AT_CHECK([../../molecuilder --dry-run   -i $file        --subgraph-dissection   --verbose 1     --select-molecule-by-id 0       --select-molecules-atoms        --fragment-molecule BondFragment        --distance 1.55         --order 2       --fragment-automation   --fragment-executable /bin/false --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0
+AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 
         5, [stdout], [stderr])
 
@@ -45 +37 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder \
-        -i $file \
-        --subgraph-dissection \
-        --verbose 1 \
-        --select-molecule-by-id 0 \
-        --select-molecules-atoms \
-        --fragment-molecule BondFragment \
-        --distance 1.55 \
-        --order 2 \
-        --fragment-automation \
-        --fragment-executable /bin/false \ 
-        --analyse-fragment-results \
-        --fragment-prefix $FILENAME \
-        --fragment-resultfile ${FILENAME}_results.dat], 
+AT_CHECK([../../molecuilder     -i $file        --subgraph-dissection   --verbose 1     --select-molecule-by-id 0       --select-molecules-atoms        --fragment-molecule BondFragment        --distance 1.55         --order 2       --fragment-automation   --fragment-executable /bin/false \ 
+        --analyse-fragment-results      --fragment-prefix $FILENAME     --fragment-resultfile ${FILENAME}_results.dat], 
         5, [stdout], [stderr])