- Timestamp:
- May 17, 2010, 5:32:33 PM (15 years ago)
- 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:
- 5079a0, 60f50a
- Parents:
- f65e1f
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/testsuite.at
rf65e1f r2a5eb7 15 15 AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore]) 16 16 AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore]) 17 AT_CHECK([../../molecuilder -e], 255, [ignore], [stderr])17 AT_CHECK([../../molecuilder -e], 134, [ignore], [stderr]) 18 18 AT_CHECK([fgrep "Not enough or invalid arguments" stderr], 0, [ignore], [ignore]) 19 19 AT_CHECK([../../molecuilder test.conf], 0, [stdout], [stderr]) … … 23 23 24 24 AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding]) 25 AT_KEYWORDS([Atom handling])26 25 # 1. create some simplest molecular geometry 27 26 AT_SETUP([Simple configuration - xyz file generation]) 27 AT_KEYWORDS([Atom handling]) 28 28 AT_DATA([test.xyz], [[1 29 29 # test configuration, created by molecuilder test suite … … 102 102 103 103 AT_BANNER([MoleCuilder - Graph routines test]) 104 AT_SETUP([Graph - DFS analysis]) 104 105 AT_KEYWORDS([graph]) 105 AT_SETUP([Graph - DFS analysis])106 106 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Graph/1/pre/test.conf .], 0) 107 107 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -vvv -D 2.], 0, [stdout], [stderr]) … … 111 111 112 112 AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test]) 113 AT_KEYWORDS([fragmentation])114 113 # 1. check config 115 114 AT_SETUP([Fragmentation - Checking present config]) 115 AT_KEYWORDS([fragmentation]) 116 116 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Fragmentation/1/pre/test.conf .], 0) 117 117 AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6 … … 136 136 137 137 AT_BANNER([MoleCuilder - Tesselation test]) 138 AT_KEYWORDS([Tesselation])139 138 # 1. Non convex tesselation 140 139 AT_SETUP([Tesselation - Non-Convex Envelope]) 140 AT_KEYWORDS([Tesselation]) 141 141 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/1/pre/* .], 0) 142 142 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope], 0, [stdout], [stderr])
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