Changeset 79ac03 for tests/regression
- Timestamp:
- Dec 13, 2012, 10:12:51 AM (12 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:
- c8f12e
- Parents:
- a576eb (diff), 12a24c (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the(diff)links above to see all the changes relative to each parent. - Location:
- tests/regression
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at
ra576eb r79ac03 37 37 # NOTE: Result code of 2 is not returned if "-v 1" is missing, then sequence of atoms is changed all the time and Adjacency files never match. 38 38 AT_SETUP([Fragmentation - Fragmentation is at MaxOrder]) 39 AT_XFAIL_IF([/bin/true])40 39 41 40 file=test.conf 42 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule-MaxOrder/pre/test.conf $file], 0) 43 42 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 44 AT_CHECK([../../molecuilder -i $file -v 1 --select-molecule-by-id 0-f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore])45 AT_CHECK([../../molecuilder -i $file -v 1 --select-molecule-by-id 0-f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 2, [ignore], [ignore])43 AT_CHECK([../../molecuilder -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore]) 44 AT_CHECK([../../molecuilder -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 2, [ignore], [ignore]) 46 45 47 46 AT_CLEANUP -
tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at
ra576eb r79ac03 41 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0) 42 42 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 43 AT_CHECK([../../molecuilder -i $file -v 1 -I --select-molecule-by-id 0-f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore])43 AT_CHECK([../../molecuilder -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore]) 44 44 #AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore]) 45 45 #AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore]) -
tests/regression/Molecules/SaveAdjacency/post/test.adj
ra576eb r79ac03 1 m n 2 1 9 3 2 9 4 3 9 5 4 10 6 5 10 7 6 11 8 7 11 9 8 11 10 9 1 2 3 10 11 10 4 5 9 11 12 11 6 7 8 10 1 1 9 2 2 9 3 3 9 4 4 10 5 5 10 6 6 11 7 7 11 8 8 11 9 9 1 2 3 10 10 10 4 5 9 11 11 11 6 7 8 10
Note:
See TracChangeset
for help on using the changeset viewer.
