Changeset e611dc for tests/regression/Molecules
- Timestamp:
- Oct 10, 2011, 2:27:05 PM (13 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:
- c1db05
- Parents:
- 6bc86c
- git-author:
- Frederik Heber <heber@…> (09/05/11 17:31:55)
- git-committer:
- Frederik Heber <heber@…> (10/10/11 14:27:05)
- Location:
- tests/regression/Molecules
- Files:
-
- 14 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Fragmentation bonds file]) 4 AT_KEYWORDS([molecules ,bond-file])4 AT_KEYWORDS([molecules bond-file]) 5 5 6 6 file=test.conf … … 15 15 AT_SETUP([Molecules - Fragmentation bonds file with Undo]) 16 16 AT_XFAIL_IF([/bin/true]) 17 AT_KEYWORDS([molecules ,bond-file,undo])17 AT_KEYWORDS([molecules bond-file undo]) 18 18 19 19 file=test.conf … … 28 28 AT_SETUP([Molecules - Fragmentation bonds file with Redo]) 29 29 AT_XFAIL_IF([/bin/true]) 30 AT_KEYWORDS([molecules ,bond-file,redo])30 AT_KEYWORDS([molecules bond-file redo]) 31 31 32 32 file=test.conf -
tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - TREMOLO dbond file]) 4 AT_KEYWORDS([molecules ,bond-file])4 AT_KEYWORDS([molecules bond-file]) 5 5 6 6 file=silica.pov1.0000.pdb … … 17 17 AT_SETUP([Molecules - TREMOLO dbond file with Undo]) 18 18 AT_XFAIL_IF([/bin/true]) 19 AT_KEYWORDS([molecules ,bond-file,undo])19 AT_KEYWORDS([molecules bond-file undo]) 20 20 21 21 file=silica.pov1.0000.pdb … … 32 32 AT_SETUP([Molecules - TREMOLO dbond file with Redo]) 33 33 AT_XFAIL_IF([/bin/true]) 34 AT_KEYWORDS([molecules ,bond-file,redo])34 AT_KEYWORDS([molecules bond-file redo]) 35 35 36 36 file=silica.pov1.0000.pdb -
tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Copy molecule]) 4 AT_KEYWORDS([molecules ,copy-molecule])4 AT_KEYWORDS([molecules copy-molecule]) 5 5 6 6 file=test-copy.xyz … … 21 21 22 22 AT_SETUP([Molecules - Copy molecule with Undo]) 23 AT_KEYWORDS([molecules ,copy-molecule,undo])23 AT_KEYWORDS([molecules copy-molecule undo]) 24 24 25 25 file=test-copy.xyz … … 40 40 41 41 AT_SETUP([Molecules - Copy molecule with Redo]) 42 AT_KEYWORDS([molecules ,copy-molecule,redo])42 AT_KEYWORDS([molecules copy-molecule redo]) 43 43 44 44 file=test-copy.xyz -
tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Linear interpolation]) 4 AT_KEYWORDS([molecules ,linear-interpolation-of-trajectories])4 AT_KEYWORDS([molecules linear-interpolation-of-trajectories]) 5 5 6 6 file=test.conf -
tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Rotate around origin]) 4 AT_KEYWORDS([molecules ,rotate-around-origin])4 AT_KEYWORDS([molecules rotate-around-origin]) 5 5 6 6 file=test.xyz … … 33 33 34 34 AT_SETUP([Molecules - Rotate around origin with Undo]) 35 AT_KEYWORDS([molecules ,rotate-around-origin,undo])35 AT_KEYWORDS([molecules rotate-around-origin undo]) 36 36 37 37 file=test.xyz … … 63 63 64 64 AT_SETUP([Molecules - Rotate around origin with Redo]) 65 AT_KEYWORDS([molecules ,rotate-around-origin,redo])65 AT_KEYWORDS([molecules rotate-around-origin redo]) 66 66 67 67 file=test.xyz -
tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Rotate around self]) 4 AT_KEYWORDS([molecules ,rotate-around-self])4 AT_KEYWORDS([molecules rotate-around-self]) 5 5 6 6 file=test.xyz … … 33 33 34 34 AT_SETUP([Molecules - Rotate around self with Undo]) 35 AT_KEYWORDS([molecules ,rotate-around-self,undo])35 AT_KEYWORDS([molecules rotate-around-self undo]) 36 36 37 37 file=test.xyz … … 63 63 64 64 AT_SETUP([Molecules - Rotate around self with Redo]) 65 AT_KEYWORDS([molecules ,rotate-around-self,redo])65 AT_KEYWORDS([molecules rotate-around-self redo]) 66 66 67 67 file=test.xyz -
tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Rotate to PAS]) 4 AT_KEYWORDS([molecules ,rotate-to-principal-axis-system])4 AT_KEYWORDS([molecules rotate-to-principal-axis-system]) 5 5 6 6 file=test-rotated-z90.xyz … … 33 33 AT_SETUP([Molecules - Rotate to PAS with Undo]) 34 34 AT_XFAIL_IF([/bin/true]) 35 AT_KEYWORDS([molecules ,rotate-to-principal-axis-system,undo])35 AT_KEYWORDS([molecules rotate-to-principal-axis-system undo]) 36 36 37 37 file=test-rotated-z90.xyz … … 64 64 AT_SETUP([Molecules - Rotate to PAS with Redo]) 65 65 AT_XFAIL_IF([/bin/true]) 66 AT_KEYWORDS([molecules ,rotate-to-principal-axis-system,redo])66 AT_KEYWORDS([molecules rotate-to-principal-axis-system redo]) 67 67 68 68 file=test-rotated-z90.xyz -
tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Storing adjacency info]) 4 AT_KEYWORDS([molecules ,save-adjacency])4 AT_KEYWORDS([molecules save-adjacency]) 5 5 6 6 file=test.conf -
tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Storing bond info]) 4 AT_KEYWORDS([molecules ,save-bonds])4 AT_KEYWORDS([molecules save-bonds]) 5 5 6 6 file=test.conf -
tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Save selected molecules]) 4 AT_KEYWORDS([molecules ,save,selection,save-selected-molecules])4 AT_KEYWORDS([molecules save selection save-selected-molecules]) 5 5 6 6 file=test.xyz -
tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Storing temperature]) 4 AT_KEYWORDS([molecules ,save-temperature])4 AT_KEYWORDS([molecules save-temperature]) 5 5 6 6 file=test.conf -
tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Translation with periodic boundaries]) 4 AT_KEYWORDS([molecules ,translate-atoms])4 AT_KEYWORDS([molecules translate-atoms]) 5 5 6 6 file=test.conf … … 14 14 15 15 AT_SETUP([Molecules - Translation with periodic boundaries with Undo]) 16 AT_KEYWORDS([molecules ,translate-atoms,undo])16 AT_KEYWORDS([molecules translate-atoms undo]) 17 17 18 18 file=test.conf … … 26 26 27 27 AT_SETUP([Molecules - Translation with periodic boundaries with Redo]) 28 AT_KEYWORDS([molecules ,translate-atoms,redo])28 AT_KEYWORDS([molecules translate-atoms redo]) 29 29 30 30 file=test.conf -
tests/regression/Molecules/Translation/testsuite-molecules-translation.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Translation]) 4 AT_KEYWORDS([molecules ,translate-atoms])4 AT_KEYWORDS([molecules translate-atoms]) 5 5 6 6 file=test.conf … … 20 20 21 21 AT_SETUP([Molecules - Translation with Undo]) 22 AT_KEYWORDS([molecules ,translate-atoms,undo])22 AT_KEYWORDS([molecules translate-atoms undo]) 23 23 24 24 file=test.conf … … 38 38 39 39 AT_SETUP([Molecules - Translation with Redo]) 40 AT_KEYWORDS([molecules ,translate-atoms,redo])40 AT_KEYWORDS([molecules translate-atoms redo]) 41 41 42 42 file=test.conf -
tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Molecules - Verlet force integration]) 4 AT_KEYWORDS([molecules ,verlet-integration])4 AT_KEYWORDS([molecules verlet-integration]) 5 5 6 6 file=test.conf … … 16 16 AT_SETUP([Molecules - Verlet force integration with Undo]) 17 17 AT_XFAIL_IF([/bin/true]) 18 AT_KEYWORDS([molecules ,verlet-integration,undo])18 AT_KEYWORDS([molecules verlet-integration undo]) 19 19 20 20 file=test.conf … … 30 30 AT_SETUP([Molecules - Verlet force integration with Redo]) 31 31 AT_XFAIL_IF([/bin/true]) 32 AT_KEYWORDS([molecules ,verlet-integration,redo])32 AT_KEYWORDS([molecules verlet-integration redo]) 33 33 34 34 file=test.conf
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