Changeset 7774f7 for tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at
- Timestamp:
- Jun 23, 2015, 6:29:02 AM (10 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:
- 068a85
- Parents:
- 23110a
- git-author:
- Frederik Heber <heber@…> (05/20/15 18:58:20)
- git-committer:
- Frederik Heber <heber@…> (06/23/15 06:29:02)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
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tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at
r23110a r7774f7 21 21 AT_KEYWORDS([options mpqc set-mpqc-parameters basis]) 22 22 23 AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis =4-31G" --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore])23 AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore]) 24 24 AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-mpqc-basis.py >session-parser-set-parameters-mpqc-basis_new.py], 0, [ignore], [ignore]) 25 25 AT_CHECK([../../molecuilderguitest session-parser-set-parameters-mpqc-basis_new.py], 0, [stdout], [ignore]) … … 32 32 AT_KEYWORDS([options mpqc set-mpqc-parameters basis undo]) 33 33 34 AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis =4-31G" --undo --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore])34 AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" --undo --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore]) 35 35 AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-mpqc-basis.py >session-parser-set-parameters-mpqc-basis_new.py], 0, [ignore], [ignore]) 36 36 AT_CHECK([../../molecuilderguitest session-parser-set-parameters-mpqc-basis_new.py], 0, [stdout], [ignore]) … … 43 43 AT_KEYWORDS([options mpqc set-mpqc-parameters basis redo]) 44 44 45 AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis =4-31G" --undo --redo --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore])45 AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" --undo --redo --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore]) 46 46 AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-mpqc-basis.py >session-parser-set-parameters-mpqc-basis_new.py], 0, [ignore], [ignore]) 47 47 AT_CHECK([../../molecuilderguitest session-parser-set-parameters-mpqc-basis_new.py], 0, [stdout], [ignore])
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