Ignore:
Timestamp:
Apr 27, 2011, 8:59:00 AM (14 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:
caeeb8
Parents:
61749d1
Message:

Restructured test*.at files: 3-step-rule.

  • three-step rule: setup, test, cleanup is now each separated by empty line.
  • test file name is (most of the time) placed into variable $file.
Location:
tests/regression/Analysis
Files:
6 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at

    r61749d1 r23b0c2  
    33AT_SETUP([Analysis - Angular dipole correlation - same aligned])
    44AT_KEYWORDS([analysis,correlation])
     5
    56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
    67AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
    78AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox_values.dat --bin-output-file waterbox_histogram.dat], 0, [stdout], [stderr])
    89AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/$file], 0, [ignore], [ignore])
     10
    911AT_CLEANUP
     12
    1013
    1114AT_SETUP([Analysis - Angular dipole correlation - same aligned but one])
    1215AT_KEYWORDS([analysis,correlation])
     16
    1317AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
    1418AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
    … …  
    1620AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr])
    1721AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/$file], 0, [ignore], [ignore])
     22
    1823AT_CLEANUP

  • tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at

    r61749d1 r23b0c2  
    33AT_SETUP([Analysis - pair correlation range test])
    44AT_KEYWORDS([analysis,correlation])
     5
    56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
    67AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])
    78#AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
    89AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
     10
     11AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
    912AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])
    1013#AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
    1114AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
     15
     16AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
    1217AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])
    1318#AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
    1419AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/$file], 0, [ignore], [ignore])
     20
    1521AT_CLEANUP

  • tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at

    r61749d1 r23b0c2  
    33AT_SETUP([Analysis - pair correlation])
    44AT_KEYWORDS([analysis,correlation])
     5
    56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/pre/test.conf .], 0)
    67AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
    … …  
    89#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/$file], 0, [ignore], [ignore])
    910AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/$file], 0, [ignore], [ignore])
     11
    1012AT_CLEANUP
    1113

  • tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at

    r61749d1 r23b0c2  
    33AT_SETUP([Analysis - point correlation])
    44AT_KEYWORDS([analysis,correlation])
     5
    56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/pre/test.conf .], 0)
    67AT_CHECK([../../molecuilder -i test.conf  -v 7 --select-all-molecules --point-correlation --elements 1 --position "10., 10., 10." --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
    … …  
    89#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/$file], 0, [ignore], [ignore])
    910AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/$file], 0, [ignore], [ignore])
     11
    1012AT_CLEANUP

  • tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at

    r61749d1 r23b0c2  
    33AT_SETUP([Analysis - Principal Axis System])
    44AT_KEYWORDS([analysis,correlation])
     5
    56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PrincipalAxisSystem/pre/water.xyz .], 0)
    67AT_CHECK([../../molecuilder -i water.xyz -v 3 --select-all-molecules --principal-axis-system], 0, [stdout], [stderr])
    … …  
    89AT_CHECK([egrep " with eigenvalues.*1.03033" stdout], 0, [ignore], [ignore])
    910AT_CHECK([egrep " with eigenvalues.*1.54301" stdout], 0, [ignore], [ignore])
     11
    1012AT_CLEANUP

  • tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at

    r61749d1 r23b0c2  
    33AT_SETUP([Analysis - surface correlation])
    44AT_KEYWORDS([analysis,correlation])
     5
    56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/pre/test.conf .], 0)
    67AT_CHECK([../../molecuilder -i test.conf  -v 3 -I --select-all-molecules --unselect-molecules-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 0], 0, [stdout], [stderr])
    … …  
    89#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/$file], 0, [ignore], [ignore])
    910AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/$file], 0, [ignore], [ignore])
     11
    1012AT_CLEANUP
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