# # ChangeLog for / # # Generated by Trac 1.6 # May 15, 2025, 8:38:42 AM Fri, 05 May 2017 14:17:23 GMT Frederik Heber [33a694] * ThirdParty/vmg/src/thirdparty/pugixml/pugiconfig.hpp (modified) * ThirdParty/vmg/src/thirdparty/pugixml/pugixml.cpp (modified) * ThirdParty/vmg/src/thirdparty/pugixml/pugixml.hpp (modified) * ThirdParty/vmg/src/thirdparty/pugixml/readme.txt (modified) * src/Parser/pugixml/pugiconfig.hpp (modified) * src/Parser/pugixml/pugixml.cpp (modified) * src/Parser/pugixml/pugixml.hpp (modified) * src/Parser/pugixml/readme.txt (modified) Updated pugixml in ThirdParty/vmg and src from 1.0 to 1.8. - this ... Fri, 05 May 2017 14:17:23 GMT Frederik Heber [6798a5] * ThirdParty/vmg/m4/ax_prog_fc_mpi.m4 (modified) FIX: vmg's ax_prog_fc_mpi did not find mpif. Fri, 05 May 2017 14:17:23 GMT Frederik Heber [dabe63] * ThirdParty/JobMarket/m4/ltsugar.m4 (deleted) * ThirdParty/levmar/m4/libtool.m4 (deleted) * ThirdParty/levmar/m4/ltoptions.m4 (deleted) * ThirdParty/levmar/m4/ltsugar.m4 (deleted) * ThirdParty/levmar/m4/ltversion.m4 (deleted) * ThirdParty/levmar/m4/lt~obsolete.m4 (deleted) * ThirdParty/mpqc_open/lib/autoconf/acinclude.m4 (deleted) * ThirdParty/mpqc_open/lib/autoconf/cca.m4 (deleted) * ThirdParty/mpqc_open/lib/autoconf/libtool.m4 (deleted) * ThirdParty/vmg/m4/libtool.m4 (deleted) * ThirdParty/vmg/m4/ltoptions.m4 (deleted) * ThirdParty/vmg/m4/ltsugar.m4 (deleted) * ThirdParty/vmg/m4/ltversion.m4 (deleted) * ThirdParty/vmg/m4/lt~obsolete.m4 (deleted) Updated libtool m4 macros. - also removed unneeded m4 macros of ... Fri, 05 May 2017 14:17:22 GMT Frederik Heber [aed262] * ThirdParty/CodePatterns/m4/boost.m4 (modified) * ThirdParty/JobMarket/m4/boost.m4 (modified) * ThirdParty/vmg/m4/boost.m4 (modified) * m4/boost.m4 (modified) Upgraded boost.m4 from serial 22 to 26. Fri, 05 May 2017 14:17:22 GMT Frederik Heber [ac9dc8] * ThirdParty/vmg/configure.ac (modified) FIX: LT_INIT came too late for boost in ThirdParty's vmg. Fri, 05 May 2017 14:08:59 GMT Frederik Heber [9eb71b3] * ThirdParty/CodePatterns/src/Helpers/Assert.cpp (modified) * ThirdParty/CodePatterns/src/Helpers/Chronos.cpp (modified) * ThirdParty/CodePatterns/src/Helpers/Info.cpp (modified) * ThirdParty/CodePatterns/src/Helpers/Log.cpp (modified) * ThirdParty/CodePatterns/src/Helpers/Verbose.cpp (modified) * ThirdParty/CodePatterns/src/Helpers/errorlogger.cpp (modified) * ThirdParty/CodePatterns/src/Helpers/logger.cpp (modified) * ThirdParty/CodePatterns/src/Observer/Channels.cpp (modified) * ThirdParty/CodePatterns/src/Observer/GlobalObservableInfo.cpp (modified) * ThirdParty/CodePatterns/src/Observer/Graveyard.cpp (modified) * ThirdParty/CodePatterns/src/Observer/Notification.cpp (modified) * ThirdParty/CodePatterns/src/Observer/Observable.cpp (modified) * ThirdParty/CodePatterns/src/Observer/Observer.cpp (modified) * ThirdParty/CodePatterns/src/Observer/ObserverLog.cpp (modified) * ThirdParty/CodePatterns/src/Observer/Relay.cpp (modified) * ThirdParty/CodePatterns/src/Patterns/unittests/stubs/Cacheable_threeNumbers.cpp (modified) * ThirdParty/CodePatterns/src/Patterns/unittests/stubs/ObservedValue_threeNumbers.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/ControllerOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/FragmentController.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/FragmentController_JobIdProxy.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/controller.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/controller_AddOn_SystemCommandJob.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/controller_main.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/DefaultOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentQueue.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler_ControllerListener.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler_WorkerListener.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/GlobalJobId.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/JobId.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Jobs/FragmentJob.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Jobs/NoOpJob.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Jobs/SystemCommandJob.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Listener.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/AsyncOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/RemoveAllJobsOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/RemoveAllResultsOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/OperationQueue.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/OperationRegistry.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/CheckAliveWorkerOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/SyncOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolWorker.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/WorkerPool.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Results/FragmentResult.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/ServerOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/SignalHandler.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/SignalOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/WorkerAddress.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/WorkerOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/atexit.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/poolworker.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/poolworker_main.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/server.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/server_main.cpp (modified) * ThirdParty/JobMarket/src/unittests/stubs/FragmentJobStub.cpp (modified) * ThirdParty/JobMarket/src/unittests/stubs/FragmentResultStub.cpp (modified) * ThirdParty/JobMarket/src/unittests/stubs/ObserverStub.cpp (modified) * ThirdParty/JobMarket/tests/CodeChecks/testsuite-memdebug.at (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/BoxVector.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Line.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LinePoint.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LineSegment.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LineSegmentSet.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Plane.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Space.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Vector.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/VectorInterface.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/leastsquaremin.cpp (modified) * ThirdParty/LinearAlgebra/src/LinearAlgebra/vector_ops.cpp (modified) * ThirdParty/LinearAlgebra/tests/CodeChecks/testsuite-memdebug.at (modified) * src/Actions/Action.cpp (modified) * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionStatusList.cpp (modified) * src/Actions/ActionTrait.cpp (modified) * src/Actions/AnalysisAction/AverageMoleculeForceAction.cpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/MirrorAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (modified) * src/Actions/AtomAction/TranslateAction.cpp (modified) * src/Actions/AtomAction/TranslateToOriginAction.cpp (modified) * src/Actions/BondAction/BondAddAction.cpp (modified) * src/Actions/BondAction/BondRemoveAction.cpp (modified) * src/Actions/BondAction/BondSetDegreeAction.cpp (modified) * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/CommandAction/DryRunAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/CommandAction/FastParsingAction.cpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/HelpRedistributeAction.cpp (modified) * src/Actions/CommandAction/LoadSessionAction.cpp (modified) * src/Actions/CommandAction/NoDryRunAction.cpp (modified) * src/Actions/CommandAction/StoreSessionAction.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/CommandAction/VersionAction.cpp (modified) * src/Actions/CommandAction/WarrantyAction.cpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FillAction/FillVolumeAction.cpp (modified) * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/ClearFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/ParseFragmentJobsAction.cpp (modified) * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (modified) * src/Actions/FragmentationAction/SaveFragmentResultsAction.cpp (modified) * src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/GraphAction/CorrectBondDegreeAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/GraphAction/DestroyAdjacencyAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/GraphAction/UpdateMoleculesAction.cpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/ChangeBondAngleAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/CopyAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RemoveAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/StretchBondAction.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/OptionRegistry.cpp (modified) * src/Actions/OptionTrait.cpp (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (modified) * src/Actions/ParserAction/SetOutputFormatsAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/ParseAtomFragmentsAction.cpp (modified) * src/Actions/PotentialAction/ParseHomologiesAction.cpp (modified) * src/Actions/PotentialAction/ParseParticleParametersAction.cpp (modified) * src/Actions/PotentialAction/ParsePotentialsAction.cpp (modified) * src/Actions/PotentialAction/SaveAtomFragmentsAction.cpp (modified) * src/Actions/PotentialAction/SaveHomologiesAction.cpp (modified) * src/Actions/PotentialAction/SaveParticleParametersAction.cpp (modified) * src/Actions/PotentialAction/SavePotentialsAction.cpp (modified) * src/Actions/Process.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (modified) * src/Actions/RedoAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Atoms/PopAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/PushAtomsAction.cpp (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Shapes/AllShapesAction.cpp (modified) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.cpp (modified) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.cpp (modified) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.cpp (modified) * src/Actions/ShapeAction/CombineShapesAction.cpp (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (modified) * src/Actions/ShapeAction/RemoveShapeAction.cpp (modified) * src/Actions/ShapeAction/RotateShapeAction.cpp (modified) * src/Actions/ShapeAction/StretchShapeAction.cpp (modified) * src/Actions/ShapeAction/TranslateShapeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/UndoAction.cpp (modified) * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/Values.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/OutputAsAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetWorldTimeAction.cpp (modified) * src/Actions/WorldAction/StepWorldTimeAction.cpp (modified) * src/Actions/toCLIString.cpp (modified) * src/Actions/toPythonString.cpp (modified) * src/Analysis/analysis_bonds.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Atom/AtomObserver.cpp (modified) * src/Atom/AtomicInfo.cpp (modified) * src/Atom/CopyAtoms/CopyAtoms_SaturateDanglingBonds.cpp (modified) * src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified) * src/Atom/TesselPoint.cpp (modified) * src/Atom/atom.cpp (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_bondedparticleinfo.cpp (modified) * src/Atom/atom_graphnode.cpp (modified) * src/Atom/atom_graphnodeinfo.cpp (modified) * src/Atom/atom_observable.cpp (modified) * src/Atom/atom_particleinfo.cpp (modified) * src/AtomIdSet.cpp (modified) * src/Bond/AdjacencyMatcher/AdjacencyMatcher.cpp (modified) * src/Bond/BondInfo.cpp (modified) * src/Bond/GraphEdge.cpp (modified) * src/Bond/bond.cpp (modified) * src/Bond/bond_observable.cpp (modified) * src/Box.cpp (modified) * src/Box_BoundaryConditions.cpp (modified) * src/ControllerOptions_MPQCCommandJob.cpp (modified) * src/Descriptors/AtomDescriptor.cpp (modified) * src/Descriptors/AtomIdDescriptor.cpp (modified) * src/Descriptors/AtomNameDescriptor.cpp (modified) * src/Descriptors/AtomOfMoleculeDescriptor.cpp (modified) * src/Descriptors/AtomOfMoleculeSelectionDescriptor.cpp (modified) * src/Descriptors/AtomOrderDescriptor.cpp (modified) * src/Descriptors/AtomSelectionDescriptor.cpp (modified) * src/Descriptors/AtomShapeDescriptor.cpp (modified) * src/Descriptors/AtomTypeDescriptor.cpp (modified) * src/Descriptors/AtomsWithinDistanceOfDescriptor.cpp (modified) * src/Descriptors/MoleculeDescriptor.cpp (modified) * src/Descriptors/MoleculeFormulaDescriptor.cpp (modified) * src/Descriptors/MoleculeIdDescriptor.cpp (modified) * src/Descriptors/MoleculeNameDescriptor.cpp (modified) * src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified) * src/Descriptors/MoleculeOrderDescriptor.cpp (modified) * src/Descriptors/MoleculePtrDescriptor.cpp (modified) * src/Descriptors/MoleculeSelectionDescriptor.cpp (modified) * src/Dynamics/MinimiseConstrainedPotential.cpp (modified) * src/Element/element.cpp (modified) * src/Element/elements_db.cpp (modified) * src/Element/ion.cpp (modified) * src/Element/periodentafel.cpp (modified) * src/Filling/Cluster.cpp (modified) * src/Filling/ClusterInterface.cpp (modified) * src/Filling/Filler.cpp (modified) * src/Filling/Generators/NodeGenerator.cpp (modified) * src/Filling/Inserter/Inserter.cpp (modified) * src/Filling/Inserter/RandomInserter.cpp (modified) * src/Filling/Inserter/SimpleInserter.cpp (modified) * src/Filling/Inserter/SurfaceInserter.cpp (modified) * src/Filling/Inserter/SurfaceRandomInserter.cpp (modified) * src/Filling/Mesh/CubeMesh.cpp (modified) * src/Filling/Mesh/Mesh.cpp (modified) * src/Filling/Predicates/AnyFillPredicate.cpp (modified) * src/Filling/Predicates/FillPredicate.cpp (modified) * src/Filling/Predicates/IsCloseEnoughToSurface_FillPredicate.cpp (modified) * src/Filling/Predicates/IsInsideDomain_FillPredicate.cpp (modified) * src/Filling/Predicates/IsInsideSurface_FillPredicate.cpp (modified) * src/Filling/Predicates/IsValidInDomain_FillPredicate.cpp (modified) * src/Filling/Predicates/IsVoidNode_FillPredicate.cpp (modified) * src/Filling/Predicates/Ops_FillPredicate.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.cpp (modified) * src/Filling/Preparators/BoxFillerPreparator.cpp (modified) * src/Filling/Preparators/ShapeSurfaceFillerPreparator.cpp (modified) * src/Filling/Preparators/ShapeVolumeFillerPreparator.cpp (modified) * src/Formula.cpp (modified) * src/Fragmentation/AdaptivityMap.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (modified) * src/Fragmentation/Automation/MPQCCommandFragmentController.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Fragmentation/Automation/SpecificFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGDebugGridFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/BondsPerShortestPath.cpp (modified) * src/Fragmentation/EnergyMatrix.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/HydrogenPool.cpp (modified) * src/Fragmentation/Exporters/SaturatedBond.cpp (modified) * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * src/Fragmentation/Exporters/SaturationDistanceMaximizer.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getConnections.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (modified) * src/Fragmentation/Exporters/unittests/stubs/SaturatedBondStub.cpp (modified) * src/Fragmentation/ForceMatrix.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Graph.cpp (modified) * src/Fragmentation/HessianMatrix.cpp (modified) * src/Fragmentation/Homology/AtomFragmentsMap.cpp (modified) * src/Fragmentation/Homology/FragmentEdge.cpp (modified) * src/Fragmentation/Homology/FragmentNode.cpp (modified) * src/Fragmentation/Homology/HomologyContainer.cpp (modified) * src/Fragmentation/Homology/HomologyGraph.cpp (modified) * src/Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp (modified) * src/Fragmentation/Homology/HomologyGraph_getFromKeysetStub.cpp (modified) * src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/KeySet.cpp (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/MatrixContainer.cpp (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) * src/Fragmentation/SortIndex.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/GridDownsampler.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.cpp (modified) * src/Fragmentation/Summation/IndexSet.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.cpp (modified) * src/Fragmentation/Summation/SetValues/Eigenvalues.cpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.cpp (modified) * src/Fragmentation/Summation/SetValues/FragmentForces.cpp (modified) * src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) * src/Fragmentation/Summation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/UniqueFragments.cpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/helpers.cpp (modified) * src/Fragmentation/parseKeySetFile.cpp (modified) * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionArgument.cpp (modified) * src/FunctionApproximation/TrainingData.cpp (modified) * src/Graph/AdjacencyList.cpp (modified) * src/Graph/BondGraph.cpp (modified) * src/Graph/BuildInducedSubgraph.cpp (modified) * src/Graph/ConnectedSubgraph.cpp (modified) * src/Graph/CyclicStructureAnalysis.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Helpers/defs.cpp (modified) * src/Jobs/ChargeSmearer.cpp (modified) * src/Jobs/InterfaceVMGDebugGridJob.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/JobMarket/FragmentJob.cpp (modified) * src/Jobs/JobMarket/FragmentResult.cpp (modified) * src/Jobs/JobMarket/JobId.cpp (modified) * src/Jobs/JobMarket/SystemCommandJob.cpp (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/VMGDebugGridJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/LinkedCell/LinkedCell.cpp (modified) * src/LinkedCell/LinkedCell_Controller.cpp (modified) * src/LinkedCell/LinkedCell_Model.cpp (modified) * src/LinkedCell/LinkedCell_Model_LinkedCellArrayCache.cpp (modified) * src/LinkedCell/LinkedCell_Model_Update.cpp (modified) * src/LinkedCell/LinkedCell_Model_changeModel.cpp (modified) * src/LinkedCell/LinkedCell_View.cpp (modified) * src/LinkedCell/linkedcell.cpp (modified) * src/LinkedCell/tripleIndex.cpp (modified) * src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) * src/LinkedCell/unittests/stubs/TesselPointStub.cpp (modified) * src/LinkedCell/unittests/stubs/WorldTimeStub.cpp (modified) * src/MoleculeLeafClass.cpp (modified) * src/MoleculeObserver.cpp (modified) * src/Parameters/Specifics/Value_atom.cpp (modified) * src/Parameters/Specifics/Value_element.cpp (modified) * src/Parameters/Specifics/Value_elements.cpp (modified) * src/Parameters/Specifics/Value_molecule.cpp (modified) * src/Parameters/Specifics/Value_string.cpp (modified) * src/Parameters/Validators/Specific/ActionNameValidator.cpp (modified) * src/Parameters/Validators/Specific/AtomDataValidator.cpp (modified) * src/Parameters/Validators/Specific/AtomIdValidator.cpp (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.cpp (modified) * src/Parameters/Validators/Specific/BoxLengthValidator.cpp (modified) * src/Parameters/Validators/Specific/BoxVectorValidator.cpp (modified) * src/Parameters/Validators/Specific/FileSuffixValidator.cpp (modified) * src/Parameters/Validators/Specific/FormulaValidator.cpp (modified) * src/Parameters/Validators/Specific/KeyValueValidator.cpp (modified) * src/Parameters/Validators/Specific/MoleculeIdValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserFileValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/PotentialTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/RandomNumberValidators.cpp (modified) * src/Parameters/Validators/Specific/RealSpaceMatrixInvertibleValidator.cpp (modified) * src/Parameters/Validators/Specific/RealSpaceMatrixSymmetricValidator.cpp (modified) * src/Parameters/Validators/Specific/SessionTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/ShapeNameValidator.cpp (modified) * src/Parameters/Validators/Specific/ShapeOpValidator.cpp (modified) * src/Parameters/Validators/Specific/ShapeTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp (modified) * src/Parameters/Validators/Specific/VectorNotZeroValidator.cpp (modified) * src/Parameters/Validators/Specific/VectorPositiveComponentsValidator.cpp (modified) * src/Parameters/Validators/Specific/VectorZeroOneComponentsValidator.cpp (modified) * src/Parameters/unittests/stubs/ActionNameValidatorStub.cpp (modified) * src/Parameters/unittests/stubs/BoxLengthValidatorStub.cpp (modified) * src/Parameters/unittests/stubs/BoxVectorValidatorStub.cpp (modified) * src/Parameters/unittests/stubs/TimeStepPresentValidatorStub.cpp (modified) * src/Parser/ChangeTracker.cpp (modified) * src/Parser/ConfigFileBuffer.cpp (modified) * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParser_Parameters.cpp (modified) * src/Parser/FormatParser_common.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters_initBasis.cpp (modified) * src/Parser/Parameters/ParameterStorage.cpp (modified) * src/Parser/ParserTypes.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser_helper.cpp (modified) * src/Parser/PdbAtomInfoContainer.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/Psi3Parser.cpp (modified) * src/Parser/Psi3Parser_Parameters.cpp (modified) * src/Parser/TremoloAtomInfoContainer.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/XyzParser.cpp (modified) * src/Potentials/BindingModel.cpp (modified) * src/Potentials/CompoundPotential.cpp (modified) * src/Potentials/InternalCoordinates/CoordinatorFactory.cpp (modified) * src/Potentials/InternalCoordinates/FourBody_ImproperAngle.cpp (modified) * src/Potentials/InternalCoordinates/FourBody_TorsionAngle.cpp (modified) * src/Potentials/InternalCoordinates/OneBody_Constant.cpp (modified) * src/Potentials/InternalCoordinates/ThreeBody_Angle.cpp (modified) * src/Potentials/InternalCoordinates/TwoBody_Length.cpp (modified) * src/Potentials/PartialNucleiChargeFitter.cpp (modified) * src/Potentials/ParticleTypeCheckers.cpp (modified) * src/Potentials/Particles/Particle.cpp (modified) * src/Potentials/Particles/ParticleFactory.cpp (modified) * src/Potentials/Particles/ParticleRegistry.cpp (modified) * src/Potentials/Particles/StreamFactory_Particle.cpp (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/PotentialRegistry.cpp (modified) * src/Potentials/PotentialTrainer.cpp (modified) * src/Potentials/RegistryDeserializer_impl.hpp (modified) * src/Potentials/RegistrySerializer_Particle.cpp (modified) * src/Potentials/RegistrySerializer_impl.hpp (modified) * src/Potentials/SerializablePotential.cpp (modified) * src/Potentials/Specifics/ConstantPotential.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (modified) * src/Potentials/Specifics/PotentialTypes.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * src/Potentials/StreamFactory_EmpiricalPotential.cpp (modified) * src/Potentials/TremoloPotentialFileParser.cpp (modified) * src/Potentials/TremoloPotentialTypes.cpp (modified) * src/Potentials/unittests/stubs/SerializablePotentialMock.cpp (modified) * src/Python/PythonScripting.cpp (modified) * src/Python/exit.cpp (modified) * src/Python/getBoundingBox.cpp (modified) * src/Python/getDomainVolume.cpp (modified) * src/Python/getSelectedMolarMass.cpp (modified) * src/Python/reinit.cpp (modified) * src/Python/wait.cpp (modified) * src/RandomNumbers/RandomNumberDistributionFactory.cpp (modified) * src/RandomNumbers/RandomNumberDistribution_Encapsulation.cpp (modified) * src/RandomNumbers/RandomNumberDistribution_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberEngineFactory.cpp (modified) * src/RandomNumbers/RandomNumberEngine_Encapsulation.cpp (modified) * src/RandomNumbers/RandomNumberEngine_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberGenerator.cpp (modified) * src/RandomNumbers/RandomNumberGeneratorFactory.cpp (modified) * src/Server.cpp (modified) * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/Shape.cpp (modified) * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeOps.cpp (modified) * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp (modified) * src/Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp (modified) * src/Shapes/unittests/stubs/WorldSelectedMoleculesStub.cpp (modified) * src/Shapes/unittests/stubs/moleculeStub.cpp (modified) * src/Tesselation/ApproximateShapeArea.cpp (modified) * src/Tesselation/ApproximateShapeVolume.cpp (modified) * src/Tesselation/BoundaryLineSet.cpp (modified) * src/Tesselation/BoundaryPointSet.cpp (modified) * src/Tesselation/BoundaryPolygonSet.cpp (modified) * src/Tesselation/BoundaryTriangleSet.cpp (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/TriangleMatcher/TriangleMatcher.cpp (modified) * src/Tesselation/boundary.cpp (modified) * src/Tesselation/ellipsoid.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/Tesselation/tesselationhelpers.cpp (modified) * src/Tesselation/triangleintersectionlist.cpp (modified) * src/Thermostats/Berendsen.cpp (modified) * src/Thermostats/GaussianThermostat.cpp (modified) * src/Thermostats/Langevin.cpp (modified) * src/Thermostats/NoThermostat.cpp (modified) * src/Thermostats/NoseHoover.cpp (modified) * src/Thermostats/ThermoStatContainer.cpp (modified) * src/Thermostats/Thermostat.cpp (modified) * src/Thermostats/Woodcock.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.cpp (modified) * src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp (modified) * src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/AtomsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/BooleanCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/DoubleCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/DoublesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/EmptyCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/FileCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/IntCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/IntsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/KeyValuePairCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/KeyValuePairsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculeCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/RealSpaceMatrixCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/StringCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/StringsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/MainWindow.cpp (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * src/UIElements/Menu/MenuInterface.cpp (modified) * src/UIElements/Menu/Qt4/QtMenuPipe.cpp (modified) * src/UIElements/Menu/TextMenu/ActionMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/DisplayMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/MenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/SeparatorMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/SubMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/TextMenu.hpp (modified) * src/UIElements/Menu/TextMenu/TxMenu.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/Menu/getLastPosition.cpp (modified) * src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp (modified) * src/UIElements/Qt4/InstanceBoard/QtObservedBond.cpp (modified) * src/UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.cpp (modified) * src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.cpp (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Qt4/Query/AtomQtQuery.cpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoubleQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/EmptyQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FileQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/KeyValuePairQtQuery.cpp (modified) * src/UIElements/Qt4/Query/KeyValuePairsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculeQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQueryList.cpp (modified) * src/UIElements/Qt4/Query/RealSpaceMatrixQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified) * src/UIElements/Query/EmptyQuery.cpp (modified) * src/UIElements/Query/Query.cpp (modified) * src/UIElements/TextUI/Query/AtomTextQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/BooleanTextQuery.cpp (modified) * src/UIElements/TextUI/Query/DoubleTextQuery.cpp (modified) * src/UIElements/TextUI/Query/DoublesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/ElementTextQuery.cpp (modified) * src/UIElements/TextUI/Query/ElementsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/EmptyTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FileTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FilesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/IntTextQuery.cpp (modified) * src/UIElements/TextUI/Query/IntsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/KeyValuePairTextQuery.cpp (modified) * src/UIElements/TextUI/Query/KeyValuePairsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculeTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/RealSpaceMatrixTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/UnsignedIntTextQuery.cpp (modified) * src/UIElements/TextUI/Query/UnsignedIntsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/VectorTextQuery.cpp (modified) * src/UIElements/TextUI/Query/VectorsTextQuery.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextStatusIndicator.cpp (modified) * src/UIElements/TextUI/TextUIFactory.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * src/UIElements/UIFactory.cpp (modified) * src/UIElements/Views/MethodStringView.cpp (modified) * src/UIElements/Views/Qt4/ElementList/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/ElementList/QtObservedAtomObserver.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtObservedMoleculeObserver.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QListWidgetCurveItem.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QScrollZoomer/ScrollBar.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QScrollZoomer/ScrollZoomer.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisCurveRegistry.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisData.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPageRegistry.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPlot.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPlotCurve.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPlotPage.cpp (modified) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser.cpp (modified) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser_plotcurve.cpp (modified) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser_plottype.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtFragmentList.cpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtLogBox.cpp (modified) * src/UIElements/Views/Qt4/QtNumericalItem.cpp (modified) * src/UIElements/Views/Qt4/QtShapeController.cpp (modified) * src/UIElements/Views/Qt4/QtShapeList.cpp (modified) * src/UIElements/Views/Qt4/QtStatusBar.cpp (modified) * src/UIElements/Views/Qt4/QtTimeLine.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar_QtFavoriteActions.cpp (modified) * src/UIElements/Views/StreamStringView.cpp (modified) * src/UIElements/Views/StringView.cpp (modified) * src/UIElements/Views/View.cpp (modified) * src/World.cpp (modified) * src/WorldTime.cpp (modified) * src/builder_init.cpp (modified) * src/cleanUp.cpp (modified) * src/config.cpp (modified) * src/controller.cpp (modified) * src/controller_AddOn_MPQCCommandJob.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/molecule.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/poolworker.cpp (modified) * src/unittests/stubs/AtomStub.cpp (modified) * src/unittests/stubs/ObserverStub.cpp (modified) * src/unittests/stubs/WorldStub.cpp (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/JobMarket/mpqc.cpp (modified) Commented out MemDebug include and Memory::ignore. - MemDebug ... Fri, 05 May 2017 14:08:57 GMT Frederik Heber [aa91de0] * ThirdParty/JobMarket/src/JobMarket/types.hpp (modified) * src/Atom/CopyAtoms/CopyAtomsInterface.hpp (modified) * src/Bond/GraphEdge.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.hpp (modified) * src/Fragmentation/UniqueFragments.hpp (modified) * src/Parser/ParserTypes.hpp (modified) * src/Potentials/Specifics/PotentialTypes.hpp (modified) * src/RandomNumbers/RandomNumberDistribution.hpp (modified) FIX: size_t definition missing and other fixes. - cstddef defines ... Fri, 17 Mar 2017 10:11:35 GMT Frederik Heber [eca0d7] * configure.ac (modified) * debian/changelog (modified) Set version to 1.6.0. - MoleCuilder library is now 17:0:1. - ... Fri, 17 Mar 2017 10:11:35 GMT Frederik Heber [c4c113] * src/Parameters/Specifics/Value_elements.cpp (modified) * src/Parameters/Specifics/Value_elements.hpp (modified) * src/Parameters/Value.hpp (modified) * tests/CodeChecks/testsuite-specifics_present_in_value_header.at (added) * tests/CodeChecks/testsuite.at (modified) FIX: Value_elements was broken from copy&paste. - inclusion guard ... Fri, 17 Mar 2017 10:11:35 GMT Frederik Heber [917c46] * src/UIElements/Qt4/QtUIFactory.cpp (modified) FIX: Gui tests would not abort if an intermediate action failed. - ... Thu, 16 Mar 2017 06:48:58 GMT Frederik Heber [d50b91] * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at (added) * tests/GuiChecks/Atoms/testsuite-atoms.at (modified) * tests/GuiChecks/Bond/SetDegree/testsuite-bond-set-degree.at (added) * tests/GuiChecks/Bond/SetDegree/testsuite-bond-set-degree_multiple.at (added) * tests/GuiChecks/Bond/testsuite-bond.at (modified) * tests/GuiChecks/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (modified) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid.at (modified) * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/GuiChecks/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (added) * tests/GuiChecks/Fragmentation/testsuite-fragmentation.at (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/GuiChecks/Options/testsuite-options.at (modified) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-improper.at (modified) * tests/GuiChecks/Parser/testsuite-parser.at (modified) * tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) * tests/GuiChecks/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (added) * tests/GuiChecks/Potential/SaveParsePotentials/testsuite-potential-save-parse-potentials.at (added) * tests/GuiChecks/Potential/testsuite-potential.at (modified) * tests/GuiChecks/WorldTime/SetWorldTime/testsuite-worldtime-set-world-time.at (added) * tests/GuiChecks/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (added) * tests/GuiChecks/WorldTime/testsuite-worldtime.at (added) Recreated all GuiChecks. Wed, 15 Mar 2017 18:16:47 GMT Frederik Heber [cb20c0] * src/Actions/WorldAction/StepWorldTimeAction.cpp (modified) MEMFIX: StepWorldTimeAction leaked mem on failure. Wed, 15 Mar 2017 18:16:22 GMT Frederik Heber [bd4f83] * doc/Makefile.am (modified) DISTFIX: molecuilder.pdf was included with top_builddir. Wed, 15 Mar 2017 18:16:22 GMT Frederik Heber [6ec999] * ThirdParty/JobMarket/tests/CodeChecks/Makefile.am (modified) * ThirdParty/JobMarket/tests/regression/Makefile.am (modified) * ThirdParty/LinearAlgebra/tests/CodeChecks/Makefile.am (modified) DISTFIX: package.m4 must not be prefixed with srcdir in Makefile.am. Wed, 15 Mar 2017 18:15:56 GMT Frederik Heber [ef7b4b] * src/Jobs/MPQCJob_Work.cpp (modified) * src/Jobs/Makefile.am (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_jobmarkt_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) ENABLEFIX: disable-jobmarket is now working. - needed to add ... Wed, 15 Mar 2017 08:45:32 GMT Frederik Heber [86f27c] * python/Makefile.am (modified) * python/cleanUp.cpp (added) DISTFIX: deps for cleanUp.cpp was removed in both src and python ... Wed, 15 Mar 2017 08:45:32 GMT Frederik Heber [de51d2] * tests/integration/Makefile.am (modified) DISTFIX: molecuilder_mpqc still listed in tests/integration/Makefile.am. Wed, 15 Mar 2017 08:45:32 GMT Frederik Heber [0b738b] * configure.ac (modified) * src/poolworker.cpp (modified) ENABLEFIX: Fixes to vmg and jobmarket enables. - ... Thu, 09 Mar 2017 22:17:15 GMT Frederik Heber [854a1e] * ThirdParty/JobMarket/tests/CodeChecks/Makefile.am (modified) * ThirdParty/JobMarket/tests/regression/Makefile.am (modified) * ThirdParty/LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/Makefile.am (modified) * tests/Calculations/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/Examples/Makefile.am (modified) * tests/Fragmentations/Makefile.am (modified) * tests/GuiChecks/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) * tests/Python/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/integration/Makefile.am (modified) * tests/regression/Makefile.am (modified) Increased max_jobs to 8 for all testsuite's Makefiles.am. - running ... Thu, 09 Mar 2017 22:17:15 GMT Frederik Heber [755fb1] * tests/regression/Makefile.am (modified) DISTFIX: Worldtime was missing in EXTRA_DIST. Thu, 09 Mar 2017 22:17:15 GMT Frederik Heber [4e8108] * Makefile.am (modified) * ThirdParty/CodePatterns/Makefile.am (modified) * ThirdParty/CodePatterns/configure.ac (modified) * ThirdParty/JobMarket/Makefile.am (modified) * ThirdParty/JobMarket/configure.ac (modified) * ThirdParty/LinearAlgebra/Makefile.am (modified) * ThirdParty/LinearAlgebra/configure.ac (modified) * ThirdParty/levmar/Makefile.am (modified) * ThirdParty/levmar/configure.ac (modified) * ThirdParty/mpqc_open/Makefile.am (modified) * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/vmg/Makefile.am (modified) * ThirdParty/vmg/configure.ac (modified) * configure.ac (modified) Libtool consolidates and updates itself through LIBTOOL_DEPS for all ... Thu, 09 Mar 2017 22:16:58 GMT Frederik Heber [f67dfb] * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/OperationQueue.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/OperationQueue.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolWorker.cpp (modified) * ThirdParty/JobMarket/tests/regression/testsuite-falsehost.at (modified) FIX: FragmentScheduler and PoolWorker now handle unresolvable ... Thu, 09 Mar 2017 22:16:58 GMT Frederik Heber [8e7a1b] * ThirdParty/JobMarket/src/JobMarket/Operations/AsyncOperation.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Operation.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/SyncOperation.cpp (modified) AsyncOperation now sets a status code to indicate resolver failure. ... Thu, 09 Mar 2017 22:16:58 GMT Frederik Heber [c300e2] * ThirdParty/JobMarket/tests/regression/Makefile.am (modified) * ThirdParty/JobMarket/tests/regression/testsuite-falsehost.at (added) * ThirdParty/JobMarket/tests/regression/testsuite.at (modified) Adding JobMarket test when worker has unresolvable hostname. - so ... Thu, 09 Mar 2017 22:16:58 GMT Frederik Heber [89b42d] * ThirdParty/JobMarket/src/JobMarket/WorkerAddress.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/WorkerAddress.hpp (modified) Added assignment op to WorkerAddress. Thu, 09 Mar 2017 22:16:58 GMT Frederik Heber [c79d7a] * ThirdParty/JobMarket/src/JobMarket/WorkerOptions.cpp (modified) FIX: JobMarket's PoolWorker now uses ip addresses as hostname. - ... Thu, 09 Mar 2017 22:16:01 GMT Frederik Heber [fed1ae] * src/Parser/Makefile.am (modified) FIX: Removed Parameters' headers from libmolecuilderparser's. - ... Thu, 09 Mar 2017 22:16:01 GMT Frederik Heber [0ee9cb3] * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) FIX: Removed multiple instances of libmolecuilder_config.h in ... Thu, 09 Mar 2017 22:16:01 GMT Frederik Heber [7672284] * Makefile.am (modified) * configure.ac (modified) * python/Makefile.am (added) * src/Makefile.am (modified) * tests/Python/run.in (modified) * tests/regression/runpython.in (modified) FIX: install target now works with multiple threads. - the problem ... Thu, 09 Mar 2017 09:43:23 GMT Frederik Heber [fbf005] * Makefile.am (modified) * ThirdParty/Makefile.am (modified) * ThirdParty/mpqc_open/src/bin/mpqc/Makefile.am (modified) * ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified) * ThirdParty/mpqc_open/src/bin/mpqc/mpqc.h (added) * ThirdParty/mpqc_open/src/bin/mpqc/mpqc_extract.h (added) * ThirdParty/mpqc_open/src/bin/mpqc/mpqc_extract_dummy.cc (added) * ThirdParty/mpqc_open/src/bin/mpqc/mpqc_main.cc (added) * configure.ac (modified) * src/Jobs/MPQCJob_Work.cpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/mpqc_extract.cc (added) * src/Makefile.am (modified) * src/poolworker.cpp (modified) * tests/Calculations/molecuilder_mpqc.in (deleted) * tests/Calculations/molecuilder_poolworker.in (added) * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethoxyethane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-benzene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-coronene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-glucose.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-heptan.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-proline.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (modified) * tests/Examples/Simple/testsuite-examples-simple-h2o.at (modified) * tests/Examples/molecuilder_mpqc.in (deleted) * tests/Examples/molecuilder_poolworker.in (added) * tests/integration/molecuilder_mpqc.in (deleted) * tests/integration/molecuilder_poolworker.in (added) * tests/integration/testsuite-integration-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-vmg-jobs.at (modified) HUGE: Extracted libmolecuilder_mpqc that is now linked to poolworker. ... Wed, 08 Mar 2017 21:46:42 GMT Frederik Heber [ba1152] * ThirdParty/mpqc_open/configure.ac (modified) Removed libfl dependence in mpqc. - this fixes "undefined reference ... Wed, 08 Mar 2017 21:46:36 GMT Frederik Heber [69682a] * ThirdParty/LinearAlgebra/src/LinearAlgebra/Vector.cpp (modified) * src/cleanUp.cpp (modified) LinearAlgebra's static Vectors are now ignore Memory::ignore()'d ... Wed, 08 Mar 2017 21:46:36 GMT Frederik Heber [494d1f] * ThirdParty/levmar/Makefile.am (modified) * ThirdParty/mpqc_open/Makefile.am (modified) Added -I m4 to levmar's ACLOCAL_AMFLAGS. Wed, 08 Mar 2017 21:46:27 GMT Frederik Heber [fc5d2d] * .gitignore (modified) * ThirdParty/mpqc_open/.gitignore (modified) * ThirdParty/mpqc_open/m4/ac_define_dir.m4 (added) * ThirdParty/mpqc_open/m4/ac_doxygen.m4 (added) Removed *.in, *.swp, and *.m4 from gitignore which caused many ... Thu, 02 Mar 2017 22:26:58 GMT Frederik Heber [8e8752] * tests/integration/atlocal.in (added) * tests/integration/molecuilder.in (added) FIX: Added forgotten atlocal.in and molecuilder.in to tests integration. Thu, 02 Mar 2017 22:26:58 GMT Frederik Heber [8e0112] * tests/Examples/atlocal.in (added) * tests/Examples/molecuilder.in (added) Added missing atlocal.in and molecuilder.in in tests Examples and ... Thu, 02 Mar 2017 22:26:58 GMT Frederik Heber [1cde364] * tests/Calculations/molecuilder_mpqc.in (modified) * tests/Examples/molecuilder_mpqc.in (modified) Replaced outdated molecuilder_mpqc.in in tests Calculations and Examples. Thu, 02 Mar 2017 22:26:58 GMT Frederik Heber [4e0e08] * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethoxyethane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-benzene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-coronene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-glucose.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-heptan.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-proline.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (modified) * tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (modified) * tests/Examples/Simple/testsuite-examples-simple-h2o.at (modified) Fixed Examples and Calculations with respect to kill on error problems. Thu, 02 Mar 2017 22:26:27 GMT Frederik Heber [d8a1ff] * ThirdParty/CodePatterns/bootstrap (modified) * ThirdParty/CodePatterns/configure.ac (modified) * ThirdParty/JobMarket/bootstrap (modified) * ThirdParty/LinearAlgebra/bootstrap (modified) * ThirdParty/levmar/bootstrap (modified) * ThirdParty/mpqc_open/bootstrap (modified) * ThirdParty/vmg/bootstrap (modified) * bootstrap (modified) Modified present bootstraps to create ChangeLog only for respective ... Thu, 02 Mar 2017 15:07:23 GMT Frederik Heber [39f22f] * tests/integration/Makefile.am (modified) * tests/integration/testsuite-integration-vmg-jobs.at (added) * tests/integration/testsuite-integration.at (modified) Added long-range fragmentation integration test. Thu, 02 Mar 2017 14:02:47 GMT Frederik Heber [6943df] * debian/molecuilder.install (modified) * debian/rules (modified) Added enable-production for mpqc_open to debian/rules. Thu, 02 Mar 2017 14:02:47 GMT Frederik Heber [f82afd0] * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethoxyethane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-benzene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-coronene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-glucose.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-heptan.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-proline.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (modified) TESTS: Added sleep 1 between removeall and shutdown to Calculations. Thu, 02 Mar 2017 14:02:47 GMT Frederik Heber [719979] * utils/Bash/Makefile.am (modified) FIX: bash_completion is no longer installed in bin. Thu, 02 Mar 2017 14:02:47 GMT Frederik Heber [161fed] * utils/Python/Makefile.am (modified) FIX: boxmaker is no longer installed in bin. Thu, 02 Mar 2017 14:02:46 GMT Frederik Heber [c2f543] * tests/Calculations/Makefile.am (modified) * tests/Calculations/change.sh (added) * tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (modified) * tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (modified) * tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (modified) * tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (modified) * tests/Calculations/testsuite-calculations-anthracene.at (modified) * tests/Calculations/testsuite-calculations-benzene.at (modified) * tests/Calculations/testsuite-calculations-cholesterol.at (modified) * tests/Calculations/testsuite-calculations-coronene.at (modified) * tests/Calculations/testsuite-calculations-cycloheptane.at (modified) * tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (modified) * tests/Calculations/testsuite-calculations-glucose.at (modified) * tests/Calculations/testsuite-calculations-heptan.at (modified) * tests/Calculations/testsuite-calculations-isoleucine.at (modified) * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethoxyethane.at (added) * tests/Calculations/testsuite-calculations-jobmarket-1_2-dimethylbenzene.at (added) * tests/Calculations/testsuite-calculations-jobmarket-2-methylcyclohexanone.at (added) * tests/Calculations/testsuite-calculations-jobmarket-N_N-dimethylacetamide.at (added) * tests/Calculations/testsuite-calculations-jobmarket-anthracene.at (added) * tests/Calculations/testsuite-calculations-jobmarket-benzene.at (added) * tests/Calculations/testsuite-calculations-jobmarket-cholesterol.at (added) * tests/Calculations/testsuite-calculations-jobmarket-coronene.at (added) * tests/Calculations/testsuite-calculations-jobmarket-cycloheptane.at (added) * tests/Calculations/testsuite-calculations-jobmarket-dimethyl_bromomalonate.at (added) * tests/Calculations/testsuite-calculations-jobmarket-glucose.at (added) * tests/Calculations/testsuite-calculations-jobmarket-heptan.at (added) * tests/Calculations/testsuite-calculations-jobmarket-isoleucine.at (added) * tests/Calculations/testsuite-calculations-jobmarket-mpqc.at (added) * tests/Calculations/testsuite-calculations-jobmarket-naphthalene.at (added) * tests/Calculations/testsuite-calculations-jobmarket-neohexane.at (added) * tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at (added) * tests/Calculations/testsuite-calculations-jobmarket-proline.at (added) * tests/Calculations/testsuite-calculations-jobmarket-putrescine.at (added) * tests/Calculations/testsuite-calculations-jobmarket-tartaric_acid.at (added) * tests/Calculations/testsuite-calculations-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-neohexane.at (modified) * tests/Calculations/testsuite-calculations-phenanthrene.at (modified) * tests/Calculations/testsuite-calculations-proline.at (modified) * tests/Calculations/testsuite-calculations-putrescine.at (modified) * tests/Calculations/testsuite-calculations-tartaric_acid.at (modified) * tests/Calculations/testsuite_jobmarket.at (added) Target extracheck now uses Server/PoolWorker when JobMarket is ... Thu, 02 Mar 2017 14:02:46 GMT Frederik Heber [440ac3] * configure.ac (modified) * src/Makefile.am (modified) * tests/Calculations/molecuilder_mpqc.in (added) * tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (modified) * tests/Examples/Simple/testsuite-examples-simple-h2o.at (modified) * tests/Examples/molecuilder_mpqc.in (added) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-mpqc-jobs.at (modified) Prefixed Controller, Server, and PoolWorker. - renamed to ... Thu, 02 Mar 2017 14:02:46 GMT Frederik Heber [c3f795] * ThirdParty/JobMarket/src/JobMarket/Makefile.am (modified) * ThirdParty/JobMarket/tests/regression/Makefile.am (modified) Not installing executables from ThirdParty JobMarket. Thu, 02 Mar 2017 14:02:46 GMT Frederik Heber [290c8e] * debian/control (modified) * debian/rules (modified) Changed debian/rules and control for no longer required codepatterns, ... Thu, 02 Mar 2017 14:01:50 GMT Frederik Heber [cb98f1] * src/Actions/unittests/Makefile.am (modified) * src/Analysis/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Graph/unittests/Makefile.am (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob_Work.cpp (added) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/LinkedCell/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Tesselation/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) FIX: One Definition Rule violation by mpqc. - mpqc.cc implements ... Thu, 02 Mar 2017 14:00:47 GMT Frederik Heber [dfeb7c] * ThirdParty/vmg/configure.ac (modified) * ThirdParty/vmg/src/Makefile.am (modified) * ThirdParty/vmg/vmg.pc.in (deleted) Removed excess vmg.pc again. Thu, 02 Mar 2017 14:00:41 GMT Frederik Heber [79b089] * ThirdParty/Makefile.am (modified) * configure.ac (modified) * src/Jobs/Makefile.am (modified) Added vmg as another subpackage. Thu, 02 Mar 2017 14:00:16 GMT Frederik Heber [7faa5c] * ThirdParty/vmg/.gitignore (added) * ThirdParty/vmg/AUTHORS (added) * ThirdParty/vmg/COPYING (added) * ThirdParty/vmg/ChangeLog (added) * ThirdParty/vmg/INSTALL (added) * ThirdParty/vmg/Makefile.am (added) * ThirdParty/vmg/NEWS (added) * ThirdParty/vmg/README (added) * ThirdParty/vmg/VMG.pc.in (added) * ThirdParty/vmg/bootstrap (added) * ThirdParty/vmg/configure.ac (added) * ThirdParty/vmg/doc/Makefile.am (added) * ThirdParty/vmg/doc/versamg.doxygen (added) * ThirdParty/vmg/m4/acx_mpi.m4 (added) * ThirdParty/vmg/m4/am_path_vtk.m4 (added) * ThirdParty/vmg/m4/ax_blas.m4 (added) * ThirdParty/vmg/m4/ax_fcs_package.m4 (added) * ThirdParty/vmg/m4/ax_fcs_types.m4 (added) * ThirdParty/vmg/m4/ax_lapack.m4 (added) * ThirdParty/vmg/m4/ax_prog_cc_mpi.m4 (added) * ThirdParty/vmg/m4/ax_prog_fc_mpi.m4 (added) * ThirdParty/vmg/m4/boost.m4 (added) * ThirdParty/vmg/m4/libtool.m4 (added) * ThirdParty/vmg/m4/ltoptions.m4 (added) * ThirdParty/vmg/m4/ltsugar.m4 (added) * ThirdParty/vmg/m4/ltversion.m4 (added) * ThirdParty/vmg/m4/lt~obsolete.m4 (added) * ThirdParty/vmg/src/Makefile.am (added) * ThirdParty/vmg/src/base/command.hpp (added) * ThirdParty/vmg/src/base/command_factory.cpp (added) * ThirdParty/vmg/src/base/command_factory.hpp (added) * ThirdParty/vmg/src/base/command_list.cpp (added) * ThirdParty/vmg/src/base/command_list.hpp (added) * ThirdParty/vmg/src/base/defs.hpp (added) * ThirdParty/vmg/src/base/discretization.hpp (added) * ThirdParty/vmg/src/base/factory.cpp (added) * ThirdParty/vmg/src/base/factory.hpp (added) * ThirdParty/vmg/src/base/has_tempgrids.hpp (added) * ThirdParty/vmg/src/base/helper.cpp (added) * ThirdParty/vmg/src/base/helper.hpp (added) * ThirdParty/vmg/src/base/index.cpp (added) * ThirdParty/vmg/src/base/index.hpp (added) * ThirdParty/vmg/src/base/interface.cpp (added) * ThirdParty/vmg/src/base/interface.hpp (added) * ThirdParty/vmg/src/base/math.hpp (added) * ThirdParty/vmg/src/base/matrix.cpp (added) * ThirdParty/vmg/src/base/matrix.hpp (added) * ThirdParty/vmg/src/base/object.cpp (added) * ThirdParty/vmg/src/base/object.hpp (added) * ThirdParty/vmg/src/base/polynomial.hpp (added) * ThirdParty/vmg/src/base/proxy.cpp (added) * ThirdParty/vmg/src/base/proxy.hpp (added) * ThirdParty/vmg/src/base/stencil.cpp (added) * ThirdParty/vmg/src/base/stencil.hpp (added) * ThirdParty/vmg/src/base/timer.cpp (added) * ThirdParty/vmg/src/base/timer.hpp (added) * ThirdParty/vmg/src/base/tuple.hpp (added) * ThirdParty/vmg/src/base/vector.cpp (added) * ThirdParty/vmg/src/base/vector.hpp (added) * ThirdParty/vmg/src/comm/comm.cpp (added) * ThirdParty/vmg/src/comm/comm.hpp (added) * ThirdParty/vmg/src/comm/comm_mpi.cpp (added) * ThirdParty/vmg/src/comm/comm_mpi.hpp (added) * ThirdParty/vmg/src/comm/comm_serial.cpp (added) * ThirdParty/vmg/src/comm/comm_serial.hpp (added) * ThirdParty/vmg/src/comm/domain_decomposition.hpp (added) * ThirdParty/vmg/src/comm/domain_decomposition_mpi.cpp (added) * ThirdParty/vmg/src/comm/domain_decomposition_mpi.hpp (added) * ThirdParty/vmg/src/comm/domain_decomposition_serial.cpp (added) * ThirdParty/vmg/src/comm/domain_decomposition_serial.hpp (added) * ThirdParty/vmg/src/comm/mpi/datatype.cpp (added) * ThirdParty/vmg/src/comm/mpi/datatype.hpp (added) * ThirdParty/vmg/src/comm/mpi/datatypes_global.cpp (added) * ThirdParty/vmg/src/comm/mpi/datatypes_global.hpp (added) * ThirdParty/vmg/src/comm/mpi/datatypes_local.cpp (added) * ThirdParty/vmg/src/comm/mpi/datatypes_local.hpp (added) * ThirdParty/vmg/src/comm/mpi/error_handler.cpp (added) * ThirdParty/vmg/src/comm/mpi/error_handler.hpp (added) * ThirdParty/vmg/src/comm/mpi/has_request_vec.hpp (added) * ThirdParty/vmg/src/comm/mpi/key.hpp (added) * ThirdParty/vmg/src/comm/mpi/settings.cpp (added) * ThirdParty/vmg/src/comm/mpi/settings.hpp (added) * ThirdParty/vmg/src/commands/com_check_consistency.cpp (added) * ThirdParty/vmg/src/commands/com_check_iteration_counter.cpp (added) * ThirdParty/vmg/src/commands/com_check_relative_residual.cpp (added) * ThirdParty/vmg/src/commands/com_check_residual.cpp (added) * ThirdParty/vmg/src/commands/com_clear_coarse_levels.cpp (added) * ThirdParty/vmg/src/commands/com_clear_grid.cpp (added) * ThirdParty/vmg/src/commands/com_compute_residual_norm.cpp (added) * ThirdParty/vmg/src/commands/com_copy_boundary.cpp (added) * ThirdParty/vmg/src/commands/com_execute_cycle.cpp (added) * ThirdParty/vmg/src/commands/com_execute_cycle_loop.cpp (added) * ThirdParty/vmg/src/commands/com_execute_full_cycle.cpp (added) * ThirdParty/vmg/src/commands/com_execute_full_cycle_loop.cpp (added) * ThirdParty/vmg/src/commands/com_export_solution.cpp (added) * ThirdParty/vmg/src/commands/com_force_discrete_compatibility.cpp (added) * ThirdParty/vmg/src/commands/com_import_rhs.cpp (added) * ThirdParty/vmg/src/commands/com_initialize_iteration_counter.cpp (added) * ThirdParty/vmg/src/commands/com_initialize_residual_norm.cpp (added) * ThirdParty/vmg/src/commands/com_interpolate_fmg.cpp (added) * ThirdParty/vmg/src/commands/com_nop.cpp (added) * ThirdParty/vmg/src/commands/com_print_all_settings.cpp (added) * ThirdParty/vmg/src/commands/com_print_defect.cpp (added) * ThirdParty/vmg/src/commands/com_print_grid.cpp (added) * ThirdParty/vmg/src/commands/com_print_grid_structure.cpp (added) * ThirdParty/vmg/src/commands/com_print_residual_norm.cpp (added) * ThirdParty/vmg/src/commands/com_print_running_time.cpp (added) * ThirdParty/vmg/src/commands/com_prolongate.cpp (added) * ThirdParty/vmg/src/commands/com_restrict.cpp (added) * ThirdParty/vmg/src/commands/com_set_average_to_zero.cpp (added) * ThirdParty/vmg/src/commands/com_set_coarser_dirichlet_values.cpp (added) * ThirdParty/vmg/src/commands/com_set_level.cpp (added) * ThirdParty/vmg/src/commands/com_smooth.cpp (added) * ThirdParty/vmg/src/commands/com_solve.cpp (added) * ThirdParty/vmg/src/cycles/cycle.cpp (added) * ThirdParty/vmg/src/cycles/cycle.hpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_dirichlet.cpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_dirichlet.hpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_dirichlet_debug.cpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_dirichlet_debug.hpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_periodic.cpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_periodic.hpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_periodic_debug.cpp (added) * ThirdParty/vmg/src/cycles/cycle_cs_periodic_debug.hpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_dirichlet.cpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_dirichlet.hpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_dirichlet_debug.cpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_dirichlet_debug.hpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_periodic.cpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_periodic.hpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_periodic_debug.cpp (added) * ThirdParty/vmg/src/cycles/cycle_fas_periodic_debug.hpp (added) * ThirdParty/vmg/src/discretization/boundary_value.hpp (added) * ThirdParty/vmg/src/discretization/boundary_value_setter.cpp (added) * ThirdParty/vmg/src/discretization/boundary_value_setter.hpp (added) * ThirdParty/vmg/src/discretization/boundary_value_setter_open.hpp (added) * ThirdParty/vmg/src/discretization/discretization_poisson_fd.cpp (added) * ThirdParty/vmg/src/discretization/discretization_poisson_fd.hpp (added) * ThirdParty/vmg/src/discretization/discretization_poisson_fv.cpp (added) * ThirdParty/vmg/src/discretization/discretization_poisson_fv.hpp (added) * ThirdParty/vmg/src/grid/global_grid_partitioning.cpp (added) * ThirdParty/vmg/src/grid/global_grid_partitioning.hpp (added) * ThirdParty/vmg/src/grid/grid.cpp (added) * ThirdParty/vmg/src/grid/grid.hpp (added) * ThirdParty/vmg/src/grid/grid_double_iterator.hpp (added) * ThirdParty/vmg/src/grid/grid_index_translations.cpp (added) * ThirdParty/vmg/src/grid/grid_index_translations.hpp (added) * ThirdParty/vmg/src/grid/grid_iterator.hpp (added) * ThirdParty/vmg/src/grid/grid_iterator_set.hpp (added) * ThirdParty/vmg/src/grid/grid_iterator_suite.cpp (added) * ThirdParty/vmg/src/grid/grid_iterator_suite.hpp (added) * ThirdParty/vmg/src/grid/grid_properties.hpp (added) * ThirdParty/vmg/src/grid/is_grid.hpp (added) * ThirdParty/vmg/src/grid/multigrid.cpp (added) * ThirdParty/vmg/src/grid/multigrid.hpp (added) * ThirdParty/vmg/src/grid/tempgrid.cpp (added) * ThirdParty/vmg/src/grid/tempgrid.hpp (added) * ThirdParty/vmg/src/level/level_operator.hpp (added) * ThirdParty/vmg/src/level/level_operator_cs.cpp (added) * ThirdParty/vmg/src/level/level_operator_cs.hpp (added) * ThirdParty/vmg/src/level/level_operator_fas.cpp (added) * ThirdParty/vmg/src/level/level_operator_fas.hpp (added) * ThirdParty/vmg/src/level/stencils.hpp (added) * ThirdParty/vmg/src/mg.cpp (added) * ThirdParty/vmg/src/mg.hpp (added) * ThirdParty/vmg/src/smoother/gs.cpp (added) * ThirdParty/vmg/src/smoother/gs.hpp (added) * ThirdParty/vmg/src/smoother/gsrb.cpp (added) * ThirdParty/vmg/src/smoother/gsrb.hpp (added) * ThirdParty/vmg/src/smoother/gsrb_poisson_2.cpp (added) * ThirdParty/vmg/src/smoother/gsrb_poisson_2.hpp (added) * ThirdParty/vmg/src/smoother/gsrb_poisson_4.cpp (added) * ThirdParty/vmg/src/smoother/gsrb_poisson_4.hpp (added) * ThirdParty/vmg/src/smoother/jacobi.cpp (added) * ThirdParty/vmg/src/smoother/jacobi.hpp (added) * ThirdParty/vmg/src/smoother/smoother.cpp (added) * ThirdParty/vmg/src/smoother/smoother.hpp (added) * ThirdParty/vmg/src/solver/dgesv.hpp (added) * ThirdParty/vmg/src/solver/dsysv.hpp (added) * ThirdParty/vmg/src/solver/givens.hpp (added) * ThirdParty/vmg/src/solver/solver.cpp (added) * ThirdParty/vmg/src/solver/solver.hpp (added) * ThirdParty/vmg/src/solver/solver_regular.cpp (added) * ThirdParty/vmg/src/solver/solver_regular.hpp (added) * ThirdParty/vmg/src/solver/solver_singular.cpp (added) * ThirdParty/vmg/src/solver/solver_singular.hpp (added) * ThirdParty/vmg/src/thirdparty/pugixml/pugiconfig.hpp (added) * ThirdParty/vmg/src/thirdparty/pugixml/pugixml.cpp (added) * ThirdParty/vmg/src/thirdparty/pugixml/pugixml.hpp (added) * ThirdParty/vmg/src/thirdparty/pugixml/readme.txt (added) * ThirdParty/vmg/src/units/particle/bspline.cpp (added) * ThirdParty/vmg/src/units/particle/bspline.hpp (added) * ThirdParty/vmg/src/units/particle/comm_mpi_particle.cpp (added) * ThirdParty/vmg/src/units/particle/comm_mpi_particle.hpp (added) * ThirdParty/vmg/src/units/particle/interface_fcs.cpp (added) * ThirdParty/vmg/src/units/particle/interface_fcs.h (added) * ThirdParty/vmg/src/units/particle/interface_particles.cpp (added) * ThirdParty/vmg/src/units/particle/interface_particles.hpp (added) * ThirdParty/vmg/src/units/particle/interpolation.cpp (added) * ThirdParty/vmg/src/units/particle/interpolation.hpp (added) * ThirdParty/vmg/src/units/particle/linked_cell_list.cpp (added) * ThirdParty/vmg/src/units/particle/linked_cell_list.hpp (added) * ThirdParty/vmg/src/units/particle/particle.cpp (added) * ThirdParty/vmg/src/units/particle/particle.hpp (added) * ThirdParty/vmg/test/Makefile.am (added) * ThirdParty/vmg/test/interfaces/Makefile.am (added) * ThirdParty/vmg/test/interfaces/interface_gaussian.cpp (added) * ThirdParty/vmg/test/interfaces/interface_gaussian.hpp (added) * ThirdParty/vmg/test/interfaces/interface_sinus.cpp (added) * ThirdParty/vmg/test/interfaces/interface_sinus.hpp (added) * ThirdParty/vmg/test/unit_test/Makefile.am (added) * ThirdParty/vmg/test/unit_test/boost_test.cpp (added) * ThirdParty/vmg/test/unit_test/library/dirichlet_cs.cpp (added) * ThirdParty/vmg/test/unit_test/library/dirichlet_cs_mpi.cpp (added) * ThirdParty/vmg/test/unit_test/library/dirichlet_fas.cpp (added) * ThirdParty/vmg/test/unit_test/library/dirichlet_fas_lr.cpp (added) * ThirdParty/vmg/test/unit_test/library/dirichlet_fas_lr_mpi.cpp (added) * ThirdParty/vmg/test/unit_test/library/dirichlet_fas_mpi.cpp (added) * ThirdParty/vmg/test/unit_test/library/force_sinus.cpp (added) * ThirdParty/vmg/test/unit_test/library/open_fas_mpi.cpp (added) * ThirdParty/vmg/test/unit_test/library/periodic_cs.cpp (added) * ThirdParty/vmg/test/unit_test/library/periodic_cs_mpi.cpp (added) * ThirdParty/vmg/test/unit_test/library/periodic_fas.cpp (added) * ThirdParty/vmg/test/unit_test/library/periodic_fas_mpi.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/force_sinus_unit_test.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/interpolate_field_test.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/interpolate_test.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/polynomial_test.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/smoother_fixture.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/smoother_fixture.hpp (added) * ThirdParty/vmg/test/unit_test/unit_test/smoother_lex_test.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/smoother_rb_test.cpp (added) * ThirdParty/vmg/test/unit_test/unit_test/solver_test.cpp (added) * ThirdParty/vmg/vmg.pc.in (added) Merge commit 'de061d9d851257a04e924d4472df4523d33bb08b' as ... Thu, 02 Mar 2017 14:00:16 GMT Frederik Heber [de061d] * .gitignore (added) * AUTHORS (added) * COPYING (added) * ChangeLog (added) * INSTALL (added) * Makefile.am (added) * NEWS (added) * README (added) * VMG.pc.in (added) * bootstrap (added) * configure.ac (added) * doc/Makefile.am (added) * doc/versamg.doxygen (added) * m4/acx_mpi.m4 (added) * m4/am_path_vtk.m4 (added) * m4/ax_blas.m4 (added) * m4/ax_fcs_package.m4 (added) * m4/ax_fcs_types.m4 (added) * m4/ax_lapack.m4 (added) * m4/ax_prog_cc_mpi.m4 (added) * m4/ax_prog_fc_mpi.m4 (added) * m4/boost.m4 (added) * m4/libtool.m4 (added) * m4/ltoptions.m4 (added) * m4/ltsugar.m4 (added) * m4/ltversion.m4 (added) * m4/lt~obsolete.m4 (added) * src/Makefile.am (added) * src/base/command.hpp (added) * src/base/command_factory.cpp (added) * src/base/command_factory.hpp (added) * src/base/command_list.cpp (added) * src/base/command_list.hpp (added) * src/base/defs.hpp (added) * src/base/discretization.hpp (added) * src/base/factory.cpp (added) * src/base/factory.hpp (added) * src/base/has_tempgrids.hpp (added) * src/base/helper.cpp (added) * src/base/helper.hpp (added) * src/base/index.cpp (added) * src/base/index.hpp (added) * src/base/interface.cpp (added) * src/base/interface.hpp (added) * src/base/math.hpp (added) * src/base/matrix.cpp (added) * src/base/matrix.hpp (added) * src/base/object.cpp (added) * src/base/object.hpp (added) * src/base/polynomial.hpp (added) * src/base/proxy.cpp (added) * src/base/proxy.hpp (added) * src/base/stencil.cpp (added) * src/base/stencil.hpp (added) * src/base/timer.cpp (added) * src/base/timer.hpp (added) * src/base/tuple.hpp (added) * src/base/vector.cpp (added) * src/base/vector.hpp (added) * src/comm/comm.cpp (added) * src/comm/comm.hpp (added) * src/comm/comm_mpi.cpp (added) * src/comm/comm_mpi.hpp (added) * src/comm/comm_serial.cpp (added) * src/comm/comm_serial.hpp (added) * src/comm/domain_decomposition.hpp (added) * src/comm/domain_decomposition_mpi.cpp (added) * src/comm/domain_decomposition_mpi.hpp (added) * src/comm/domain_decomposition_serial.cpp (added) * src/comm/domain_decomposition_serial.hpp (added) * src/comm/mpi/datatype.cpp (added) * src/comm/mpi/datatype.hpp (added) * src/comm/mpi/datatypes_global.cpp (added) * src/comm/mpi/datatypes_global.hpp (added) * src/comm/mpi/datatypes_local.cpp (added) * src/comm/mpi/datatypes_local.hpp (added) * src/comm/mpi/error_handler.cpp (added) * src/comm/mpi/error_handler.hpp (added) * src/comm/mpi/has_request_vec.hpp (added) * src/comm/mpi/key.hpp (added) * src/comm/mpi/settings.cpp (added) * src/comm/mpi/settings.hpp (added) * src/commands/com_check_consistency.cpp (added) * src/commands/com_check_iteration_counter.cpp (added) * src/commands/com_check_relative_residual.cpp (added) * src/commands/com_check_residual.cpp (added) * src/commands/com_clear_coarse_levels.cpp (added) * src/commands/com_clear_grid.cpp (added) * src/commands/com_compute_residual_norm.cpp (added) * src/commands/com_copy_boundary.cpp (added) * src/commands/com_execute_cycle.cpp (added) * src/commands/com_execute_cycle_loop.cpp (added) * src/commands/com_execute_full_cycle.cpp (added) * src/commands/com_execute_full_cycle_loop.cpp (added) * src/commands/com_export_solution.cpp (added) * src/commands/com_force_discrete_compatibility.cpp (added) * src/commands/com_import_rhs.cpp (added) * src/commands/com_initialize_iteration_counter.cpp (added) * src/commands/com_initialize_residual_norm.cpp (added) * src/commands/com_interpolate_fmg.cpp (added) * src/commands/com_nop.cpp (added) * src/commands/com_print_all_settings.cpp (added) * src/commands/com_print_defect.cpp (added) * src/commands/com_print_grid.cpp (added) * src/commands/com_print_grid_structure.cpp (added) * src/commands/com_print_residual_norm.cpp (added) * src/commands/com_print_running_time.cpp (added) * src/commands/com_prolongate.cpp (added) * src/commands/com_restrict.cpp (added) * src/commands/com_set_average_to_zero.cpp (added) * src/commands/com_set_coarser_dirichlet_values.cpp (added) * src/commands/com_set_level.cpp (added) * src/commands/com_smooth.cpp (added) * src/commands/com_solve.cpp (added) * src/cycles/cycle.cpp (added) * src/cycles/cycle.hpp (added) * src/cycles/cycle_cs_dirichlet.cpp (added) * src/cycles/cycle_cs_dirichlet.hpp (added) * src/cycles/cycle_cs_dirichlet_debug.cpp (added) * src/cycles/cycle_cs_dirichlet_debug.hpp (added) * src/cycles/cycle_cs_periodic.cpp (added) * src/cycles/cycle_cs_periodic.hpp (added) * src/cycles/cycle_cs_periodic_debug.cpp (added) * src/cycles/cycle_cs_periodic_debug.hpp (added) * src/cycles/cycle_fas_dirichlet.cpp (added) * src/cycles/cycle_fas_dirichlet.hpp (added) * src/cycles/cycle_fas_dirichlet_debug.cpp (added) * src/cycles/cycle_fas_dirichlet_debug.hpp (added) * src/cycles/cycle_fas_periodic.cpp (added) * src/cycles/cycle_fas_periodic.hpp (added) * src/cycles/cycle_fas_periodic_debug.cpp (added) * src/cycles/cycle_fas_periodic_debug.hpp (added) * src/discretization/boundary_value.hpp (added) * src/discretization/boundary_value_setter.cpp (added) * src/discretization/boundary_value_setter.hpp (added) * src/discretization/boundary_value_setter_open.hpp (added) * src/discretization/discretization_poisson_fd.cpp (added) * src/discretization/discretization_poisson_fd.hpp (added) * src/discretization/discretization_poisson_fv.cpp (added) * src/discretization/discretization_poisson_fv.hpp (added) * src/grid/global_grid_partitioning.cpp (added) * src/grid/global_grid_partitioning.hpp (added) * src/grid/grid.cpp (added) * src/grid/grid.hpp (added) * src/grid/grid_double_iterator.hpp (added) * src/grid/grid_index_translations.cpp (added) * src/grid/grid_index_translations.hpp (added) * src/grid/grid_iterator.hpp (added) * src/grid/grid_iterator_set.hpp (added) * src/grid/grid_iterator_suite.cpp (added) * src/grid/grid_iterator_suite.hpp (added) * src/grid/grid_properties.hpp (added) * src/grid/is_grid.hpp (added) * src/grid/multigrid.cpp (added) * src/grid/multigrid.hpp (added) * src/grid/tempgrid.cpp (added) * src/grid/tempgrid.hpp (added) * src/level/level_operator.hpp (added) * src/level/level_operator_cs.cpp (added) * src/level/level_operator_cs.hpp (added) * src/level/level_operator_fas.cpp (added) * src/level/level_operator_fas.hpp (added) * src/level/stencils.hpp (added) * src/mg.cpp (added) * src/mg.hpp (added) * src/smoother/gs.cpp (added) * src/smoother/gs.hpp (added) * src/smoother/gsrb.cpp (added) * src/smoother/gsrb.hpp (added) * src/smoother/gsrb_poisson_2.cpp (added) * src/smoother/gsrb_poisson_2.hpp (added) * src/smoother/gsrb_poisson_4.cpp (added) * src/smoother/gsrb_poisson_4.hpp (added) * src/smoother/jacobi.cpp (added) * src/smoother/jacobi.hpp (added) * src/smoother/smoother.cpp (added) * src/smoother/smoother.hpp (added) * src/solver/dgesv.hpp (added) * src/solver/dsysv.hpp (added) * src/solver/givens.hpp (added) * src/solver/solver.cpp (added) * src/solver/solver.hpp (added) * src/solver/solver_regular.cpp (added) * src/solver/solver_regular.hpp (added) * src/solver/solver_singular.cpp (added) * src/solver/solver_singular.hpp (added) * src/thirdparty/pugixml/pugiconfig.hpp (added) * src/thirdparty/pugixml/pugixml.cpp (added) * src/thirdparty/pugixml/pugixml.hpp (added) * src/thirdparty/pugixml/readme.txt (added) * src/units/particle/bspline.cpp (added) * src/units/particle/bspline.hpp (added) * src/units/particle/comm_mpi_particle.cpp (added) * src/units/particle/comm_mpi_particle.hpp (added) * src/units/particle/interface_fcs.cpp (added) * src/units/particle/interface_fcs.h (added) * src/units/particle/interface_particles.cpp (added) * src/units/particle/interface_particles.hpp (added) * src/units/particle/interpolation.cpp (added) * src/units/particle/interpolation.hpp (added) * src/units/particle/linked_cell_list.cpp (added) * src/units/particle/linked_cell_list.hpp (added) * src/units/particle/particle.cpp (added) * src/units/particle/particle.hpp (added) * test/Makefile.am (added) * test/interfaces/Makefile.am (added) * test/interfaces/interface_gaussian.cpp (added) * test/interfaces/interface_gaussian.hpp (added) * test/interfaces/interface_sinus.cpp (added) * test/interfaces/interface_sinus.hpp (added) * test/unit_test/Makefile.am (added) * test/unit_test/boost_test.cpp (added) * test/unit_test/library/dirichlet_cs.cpp (added) * test/unit_test/library/dirichlet_cs_mpi.cpp (added) * test/unit_test/library/dirichlet_fas.cpp (added) * test/unit_test/library/dirichlet_fas_lr.cpp (added) * test/unit_test/library/dirichlet_fas_lr_mpi.cpp (added) * test/unit_test/library/dirichlet_fas_mpi.cpp (added) * test/unit_test/library/force_sinus.cpp (added) * test/unit_test/library/open_fas_mpi.cpp (added) * test/unit_test/library/periodic_cs.cpp (added) * test/unit_test/library/periodic_cs_mpi.cpp (added) * test/unit_test/library/periodic_fas.cpp (added) * test/unit_test/library/periodic_fas_mpi.cpp (added) * test/unit_test/unit_test/force_sinus_unit_test.cpp (added) * test/unit_test/unit_test/interpolate_field_test.cpp (added) * test/unit_test/unit_test/interpolate_test.cpp (added) * test/unit_test/unit_test/polynomial_test.cpp (added) * test/unit_test/unit_test/smoother_fixture.cpp (added) * test/unit_test/unit_test/smoother_fixture.hpp (added) * test/unit_test/unit_test/smoother_lex_test.cpp (added) * test/unit_test/unit_test/smoother_rb_test.cpp (added) * test/unit_test/unit_test/solver_test.cpp (added) * vmg.pc.in (added) Squashed 'ThirdParty/vmg/' content from commit f2885cd ... Thu, 02 Mar 2017 14:00:07 GMT Frederik Heber [c129d2] * ThirdParty/levmar/Makefile.am (modified) * ThirdParty/levmar/configure.ac (modified) * ThirdParty/levmar/tests/Makefile.am (deleted) * ThirdParty/levmar/tests/atlocal.in (deleted) * ThirdParty/levmar/tests/lmdemo.in (deleted) * ThirdParty/levmar/tests/testsuite-lmdemo.at (deleted) * ThirdParty/levmar/tests/testsuite.at (deleted) Removed levmar's tests, lmdemo tested as unit test. Thu, 02 Mar 2017 13:59:58 GMT Frederik Heber [206fa9] * ThirdParty/levmar/src/Makefile.am (modified) Not installing levmar's lmdemo. Thu, 02 Mar 2017 13:59:54 GMT Frederik Heber [93ea13d] * ThirdParty/Makefile.am (modified) * configure.ac (modified) Added levmar as another subdir. Thu, 02 Mar 2017 13:59:34 GMT Frederik Heber [8ce1a9] * ThirdParty/levmar/.gitignore (added) * ThirdParty/levmar/AUTHORS (added) * ThirdParty/levmar/COPYING (added) * ThirdParty/levmar/ChangeLog (added) * ThirdParty/levmar/INSTALL (added) * ThirdParty/levmar/LICENSE (added) * ThirdParty/levmar/Makefile.am (added) * ThirdParty/levmar/NEWS (added) * ThirdParty/levmar/README (added) * ThirdParty/levmar/README.txt (added) * ThirdParty/levmar/bootstrap (added) * ThirdParty/levmar/configure.ac (added) * ThirdParty/levmar/debian/changelog (added) * ThirdParty/levmar/debian/compat (added) * ThirdParty/levmar/debian/control (added) * ThirdParty/levmar/debian/copyright (added) * ThirdParty/levmar/debian/rules (added) * ThirdParty/levmar/debian/source/format (added) * ThirdParty/levmar/levmar.pc.in (added) * ThirdParty/levmar/m4/ax_blas.m4 (added) * ThirdParty/levmar/m4/ax_lapack.m4 (added) * ThirdParty/levmar/m4/libtool.m4 (added) * ThirdParty/levmar/m4/ltoptions.m4 (added) * ThirdParty/levmar/m4/ltsugar.m4 (added) * ThirdParty/levmar/m4/ltversion.m4 (added) * ThirdParty/levmar/m4/lt~obsolete.m4 (added) * ThirdParty/levmar/matlab/CMakeLists.txt (added) * ThirdParty/levmar/matlab/Makefile (added) * ThirdParty/levmar/matlab/Makefile.w32 (added) * ThirdParty/levmar/matlab/README.txt (added) * ThirdParty/levmar/matlab/bt3.m (added) * ThirdParty/levmar/matlab/expfit.m (added) * ThirdParty/levmar/matlab/hs01.m (added) * ThirdParty/levmar/matlab/jacbt3.m (added) * ThirdParty/levmar/matlab/jacexpfit.m (added) * ThirdParty/levmar/matlab/jachs01.m (added) * ThirdParty/levmar/matlab/jacmeyer.m (added) * ThirdParty/levmar/matlab/jacmodhs38.m (added) * ThirdParty/levmar/matlab/jacmodhs52.m (added) * ThirdParty/levmar/matlab/jacmodhs76.m (added) * ThirdParty/levmar/matlab/jacosborne.m (added) * ThirdParty/levmar/matlab/levmar.c (added) * ThirdParty/levmar/matlab/levmar.m (added) * ThirdParty/levmar/matlab/lmdemo.m (added) * ThirdParty/levmar/matlab/meyer.m (added) * ThirdParty/levmar/matlab/modhs38.m (added) * ThirdParty/levmar/matlab/modhs52.m (added) * ThirdParty/levmar/matlab/modhs76.m (added) * ThirdParty/levmar/matlab/mods235.m (added) * ThirdParty/levmar/matlab/osborne.m (added) * ThirdParty/levmar/packLevMar.sh (added) * ThirdParty/levmar/src/Axb.c (added) * ThirdParty/levmar/src/Axb_core.c (added) * ThirdParty/levmar/src/Makefile.am (added) * ThirdParty/levmar/src/compiler.h (added) * ThirdParty/levmar/src/expfit.c (added) * ThirdParty/levmar/src/levmar.h (added) * ThirdParty/levmar/src/lm.c (added) * ThirdParty/levmar/src/lm.h (added) * ThirdParty/levmar/src/lm_core.c (added) * ThirdParty/levmar/src/lmbc.c (added) * ThirdParty/levmar/src/lmbc_core.c (added) * ThirdParty/levmar/src/lmblec.c (added) * ThirdParty/levmar/src/lmblec_core.c (added) * ThirdParty/levmar/src/lmbleic.c (added) * ThirdParty/levmar/src/lmbleic_core.c (added) * ThirdParty/levmar/src/lmdemo.c (added) * ThirdParty/levmar/src/lmlec.c (added) * ThirdParty/levmar/src/lmlec_core.c (added) * ThirdParty/levmar/src/misc.c (added) * ThirdParty/levmar/src/misc.h (added) * ThirdParty/levmar/src/misc_core.c (added) * ThirdParty/levmar/tests/Makefile.am (added) * ThirdParty/levmar/tests/atlocal.in (added) * ThirdParty/levmar/tests/lmdemo.in (added) * ThirdParty/levmar/tests/testsuite-lmdemo.at (added) * ThirdParty/levmar/tests/testsuite.at (added) Merge commit '5443b10a06f0c125d0ae0500abb09901fda9666b' as ... Thu, 02 Mar 2017 13:59:34 GMT Frederik Heber [5443b1] * .gitignore (added) * AUTHORS (added) * COPYING (added) * ChangeLog (added) * INSTALL (added) * LICENSE (added) * Makefile.am (added) * NEWS (added) * README (added) * README.txt (added) * bootstrap (added) * configure.ac (added) * debian/changelog (added) * debian/compat (added) * debian/control (added) * debian/copyright (added) * debian/rules (added) * debian/source/format (added) * levmar.pc.in (added) * m4/ax_blas.m4 (added) * m4/ax_lapack.m4 (added) * m4/libtool.m4 (added) * m4/ltoptions.m4 (added) * m4/ltsugar.m4 (added) * m4/ltversion.m4 (added) * m4/lt~obsolete.m4 (added) * matlab/CMakeLists.txt (added) * matlab/Makefile (added) * matlab/Makefile.w32 (added) * matlab/README.txt (added) * matlab/bt3.m (added) * matlab/expfit.m (added) * matlab/hs01.m (added) * matlab/jacbt3.m (added) * matlab/jacexpfit.m (added) * matlab/jachs01.m (added) * matlab/jacmeyer.m (added) * matlab/jacmodhs38.m (added) * matlab/jacmodhs52.m (added) * matlab/jacmodhs76.m (added) * matlab/jacosborne.m (added) * matlab/levmar.c (added) * matlab/levmar.m (added) * matlab/lmdemo.m (added) * matlab/meyer.m (added) * matlab/modhs38.m (added) * matlab/modhs52.m (added) * matlab/modhs76.m (added) * matlab/mods235.m (added) * matlab/osborne.m (added) * packLevMar.sh (added) * src/Axb.c (added) * src/Axb_core.c (added) * src/Makefile.am (added) * src/compiler.h (added) * src/expfit.c (added) * src/levmar.h (added) * src/lm.c (added) * src/lm.h (added) * src/lm_core.c (added) * src/lmbc.c (added) * src/lmbc_core.c (added) * src/lmblec.c (added) * src/lmblec_core.c (added) * src/lmbleic.c (added) * src/lmbleic_core.c (added) * src/lmdemo.c (added) * src/lmlec.c (added) * src/lmlec_core.c (added) * src/misc.c (added) * src/misc.h (added) * src/misc_core.c (added) * tests/Makefile.am (added) * tests/atlocal.in (added) * tests/lmdemo.in (added) * tests/testsuite-lmdemo.at (added) * tests/testsuite.at (added) Squashed 'ThirdParty/levmar/' content from commit e53c9f7 ... Thu, 02 Mar 2017 13:58:27 GMT Frederik Heber [1c350e] * ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified) Added MPI_Init() call to mpqc's main() when MPI is available but not ... Thu, 02 Mar 2017 13:58:27 GMT Frederik Heber [8918aa] * ThirdParty/mpqc_open/configure.ac (modified) mpqc_open now has default scdatadir as datadir/molecuilder. Thu, 02 Mar 2017 13:58:27 GMT Frederik Heber [2877c5] * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/molecuilder_mpqc.in (modified) * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/test_env.sh.in (added) * tests/integration/molecuilder_mpqc.in (modified) FIX: mpqc's test programs needed env SCLIBDIR in case of enable- ... Thu, 02 Mar 2017 13:58:27 GMT Frederik Heber [794a65] * ThirdParty/mpqc_open/Makefile.am (modified) * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/lib/Makefile.am (added) Atomic basis sets are now distributed. Thu, 02 Mar 2017 13:58:27 GMT Frederik Heber [406123] * ThirdParty/mpqc_open/src/bin/mpqc/validate/convertToAutotest.sh (deleted) Removed no longer needed autotest conversion script in mpqc_open's ... Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [599eca] * tests/integration/testsuite-integration-mpqc-jobs.at (modified) FIX: Modified integration test automated fragmentation. - bind ... Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [b7e5b0] * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/misc/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/psi3/libpsio/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/render/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/state/Makefile.am (modified) Added files created by tests to DISTCLEANFILES. Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [416a65] * ThirdParty/mpqc_open/configure.ac (modified) FIX: mpqc's autoconf did not removed test file due to typo. Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [b4b8cc] * ThirdParty/mpqc_open/configure.ac (modified) FIX: abs_top_srcdir required for SRC_SCLIBDIR for tests. Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [007aa9] * ThirdParty/mpqc_open/Makefile.am (modified) Added missing EXTRA_DIST files. Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [86fb69] * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/convertToAutotest.sh (added) Added scripts to convert check0 to autotest files. Thu, 02 Mar 2017 13:58:26 GMT Frederik Heber [398fcd] * ThirdParty/mpqc_open/Makefile.am (modified) * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2o_scfsto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1frq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1frq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1frq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1optfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1optfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1optfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2vfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2vfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2vfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2voptfrq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2voptfrq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2voptfrq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc1frq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc1optfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc2vfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp2006311gssc2voptfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc1frq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc1optfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc2vfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_mp200sto3gc2voptfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scf6311gssc1frq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scf6311gssc1optfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scf6311gssc2vfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scf6311gssc2voptfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scfsto3gc1frq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scfsto3gc1optfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scfsto3gc2vfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs-h2ofrq_scfsto3gc2voptfrq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/testsuite-h2ofrqinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp2006311gssc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_mp200sto3gc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scf6311gssc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc1opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o_scfsto3gc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-none.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2o_scfsto3gc2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp201631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp210631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2v.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2v.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2v.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2vopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2vopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp211631gsc2vopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp200631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp200631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp201631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp201631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp210631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp210631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp211631gsc2v.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs-h2omp2_mp211631gsc2vopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/testsuite-h2omp2inputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.ckpt.hess (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.hess (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rksch2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rksch2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rksch2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfch2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2ofreq.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2oopt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2o.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2oco.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-mp2h2o.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rhfch2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rksch2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uhfch2opt.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uksch2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-zapt2ch2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uksch2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uksch2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uksch2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clhf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clhf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clhf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b3lyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b3lyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b3lyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b88.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b88.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b88.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_blyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_blyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_blyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_kmlyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_kmlyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_kmlyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_lsdax.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_lsdax.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_lsdax.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_xa.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_xa.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_xa.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsoshf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsoshf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsoshf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b3lyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b3lyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b3lyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b88.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b88.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b88.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_blyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_blyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_blyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_kmlyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_kmlyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_kmlyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_lsdax.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_lsdax.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_lsdax.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_xa.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_xa.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_xa.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/osshf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/osshf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/osshf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm2.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm2.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm2.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/tchf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/tchf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/tchf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clhf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_b3lyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_b88.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_blyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_kmlyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_lsdax.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-clks_xa.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsoshf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_b3lyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_b88.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_blyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_kmlyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_lsdax.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-hsosks_xa.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-osshf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-qmmm1.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-qmmm2.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-tchf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uhf.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_b3lyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_b88.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_blyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_kmlyp.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_lsdax.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-uks_xa.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs.at (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uhf.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uhf.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uhf.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b3lyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b3lyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b3lyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b88.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b88.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b88.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_blyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_blyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_blyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_kmlyp.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_kmlyp.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_kmlyp.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_lsdax.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_lsdax.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_lsdax.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_xa.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_xa.out (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_xa.qci (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/Makefile.am (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/atlocal.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/molecuilder_mpqc.in (added) * ThirdParty/mpqc_open/src/bin/mpqc/validate/testsuite.at (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * tests/regression/Makefile.am (modified) Converted validate subfolder into autotest suite. - so long only ... Thu, 02 Mar 2017 12:29:16 GMT Frederik Heber [27760e] * configure.ac (modified) Not using mpi for molecuilder_mpqc for the moment. - modified ... Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [4f20e7] * ThirdParty/mpqc_open/Makefile.am (modified) * ThirdParty/mpqc_open/src/bin/mpqc/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/misc/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/psi3/libpsio/Makefile.am (modified) * tests/integration/Makefile.am (modified) Added missing files to EXTRA_DIST. Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [47b463] * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/group/Makefile.am (modified) Added all crashing tests to XFAIL. - note that they also crash in ... Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [c2debc] * ThirdParty/mpqc_open/src/lib/scconfig.h.in (deleted) FIX: Removed scconfig.h.in from repo. Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [bbc982] * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/cca/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intcca/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/group/Makefile.am (modified) Various fixes to mpqc_open's configure.ac. - using ... Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [0035ea] * ThirdParty/mpqc_open/src/bin/mpqc/Makefile.am (modified) * configure.ac (modified) * tests/integration/molecuilder_mpqc.in (added) * tests/integration/testsuite-integration-mpqc-jobs.at (modified) Renamed mpqc to molecuilder_mpqc to avoid install overlaps. - ... Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [72461c] * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/moltest.cc (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/scmat/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/scconfig.h.in (modified) * ThirdParty/mpqc_open/src/lib/util/group/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/keyval/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/misc/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/render/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/state/Makefile.am (modified) SRCDIR is now added to CPPFLAGS of tests that need it, added .in file ... Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [1513599] * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/scmat/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/symmetry/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/class/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/container/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/group/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/keyval/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/misc/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/options/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/psi3/libpsio/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/ref/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/render/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/state/Makefile.am (modified) All tests programs are now run on target check. Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [6b1a6a] * ThirdParty/mpqc_open/src/bin/mpqc/Makefile.am (modified) Fixed mpqc compilation and linking. Thu, 02 Mar 2017 12:28:37 GMT Frederik Heber [251420] * ThirdParty/mpqc_open/src/lib/chemistry/cca/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intcca/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/inttest.cc (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/oint3/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/isosurf/tmplinst.cc (modified) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/scmat/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/symmetry/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/group/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/misc/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/ref/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/render/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/state/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/state/statetest.cc (modified) Fixed all src/lib's Makefile.am's linking. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [2e2505] * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) Added MPI compilation flags to mpqc. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [ce9681] * Makefile.am (modified) * ThirdParty/Makefile.am (modified) mpqc is now compiled after MoleCuilder. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [12add2] * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/moltest.cc (modified) * ThirdParty/mpqc_open/src/lib/scconfig.h.in (modified) Added missing SRCDIR define to scconfig.h Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [a786a4] * ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am (modified) Removed atominfo from intv3. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [8bb40e1] * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) Removed cints and intcca compilation. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [aae63a] * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/scmat/Makefile.am (modified) Fixed f77sym.h generation. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [e2a57d] * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) Excluded chemistry/cca from building. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [23612c] * ThirdParty/mpqc_open/src/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/cca/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/Makefile.am (deleted) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intcca/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/oint3/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/scmat/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/symmetry/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/class/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/container/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/group/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/keyval/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/misc/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/options/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/psi3/libpsio/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/ref/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/render/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/state/Makefile.am (modified) Split SOURCES and HEADERS and prepended subdir. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [318d5a] * ThirdParty/mpqc_open/src/lib/util/group/thpthd.cc (modified) FIX: not-using-pointer bug in mpqc's thpthd.cc.x Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [00f983] * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/Makefile.am (modified) * ThirdParty/mpqc_open/src/createMakefile.am.sh (modified) * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/Makefile.am (deleted) * ThirdParty/mpqc_open/src/lib/chemistry/cca/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intcca/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/oint3/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/math/scmat/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/math/symmetry/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/class/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/container/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/group/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/keyval/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/misc/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/options/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/psi3/libpsio/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/ref/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/render/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/util/state/Makefile.am (added) Added generated Makefile.am's. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [a578a7] * ThirdParty/mpqc_open/src/Makefile.am (added) * ThirdParty/mpqc_open/src/createMakefile.am.sh (added) Added template src/Makefile.am and generator script. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [41bd14] * ThirdParty/mpqc_open/Makefile.am (modified) * ThirdParty/mpqc_open/configure.ac (modified) Adding Makefile.am's for all subfolders of src/lib. Thu, 02 Mar 2017 12:28:36 GMT Frederik Heber [5b2946] * ThirdParty/mpqc_open/.gitignore (modified) * ThirdParty/mpqc_open/AUTHORS (added) * ThirdParty/mpqc_open/INSTALL (added) * ThirdParty/mpqc_open/Makefile (deleted) * ThirdParty/mpqc_open/Makefile.am (added) * ThirdParty/mpqc_open/NEWS (added) * ThirdParty/mpqc_open/aclocal.m4 (deleted) * ThirdParty/mpqc_open/bin/Makefile (deleted) * ThirdParty/mpqc_open/bin/class2tex (deleted) * ThirdParty/mpqc_open/bin/config.guess (deleted) * ThirdParty/mpqc_open/bin/config.sub (deleted) * ThirdParty/mpqc_open/bin/convertbasis.pl (deleted) * ThirdParty/mpqc_open/bin/getnwbas.pl (deleted) * ThirdParty/mpqc_open/bin/incinstall (deleted) * ThirdParty/mpqc_open/bin/install-sh (deleted) * ThirdParty/mpqc_open/bin/ltmain.sh (deleted) * ThirdParty/mpqc_open/bin/parsenwbas.pl (deleted) * ThirdParty/mpqc_open/bin/rmdotdot (deleted) * ThirdParty/mpqc_open/bin/runc++ (deleted) * ThirdParty/mpqc_open/bin/sc-config.dox (deleted) * ThirdParty/mpqc_open/bin/sc-config.in (deleted) * ThirdParty/mpqc_open/bin/sc-libtool.dox (deleted) * ThirdParty/mpqc_open/bin/sc-mkf77sym.dox (deleted) * ThirdParty/mpqc_open/bootstrap (added) * ThirdParty/mpqc_open/configure (deleted) * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/m4/cca.m4 (added) * ThirdParty/mpqc_open/src/Makefile (deleted) * ThirdParty/mpqc_open/src/bin/Makefile (deleted) * ThirdParty/mpqc_open/src/bin/molrender/LIBS.h (deleted) * ThirdParty/mpqc_open/src/bin/molrender/Makefile (deleted) * ThirdParty/mpqc_open/src/bin/molrender/main.cc (deleted) * ThirdParty/mpqc_open/src/bin/molrender/molrender.dox (deleted) * ThirdParty/mpqc_open/src/bin/molrender/molrender.in (deleted) * ThirdParty/mpqc_open/src/bin/molrender/tkmolrender.in (deleted) * ThirdParty/mpqc_open/src/bin/mpqc/Makefile (deleted) * ThirdParty/mpqc_open/src/bin/mpqc/Makefile.am (added) * ThirdParty/mpqc_open/src/bin/mpqc/ccarun.in (deleted) * ThirdParty/mpqc_open/src/bin/mpqc/ccarunproc (deleted) * ThirdParty/mpqc_open/src/bin/mpqc/scdirlist.h (added) * ThirdParty/mpqc_open/src/bin/scls/LIBS.h (deleted) * ThirdParty/mpqc_open/src/bin/scls/Makefile (deleted) * ThirdParty/mpqc_open/src/bin/scls/scls.cc (deleted) * ThirdParty/mpqc_open/src/bin/scls/scls.dox (deleted) * ThirdParty/mpqc_open/src/bin/scpr/LIBS.h (deleted) * ThirdParty/mpqc_open/src/bin/scpr/Makefile (deleted) * ThirdParty/mpqc_open/src/bin/scpr/scpr.cc (deleted) * ThirdParty/mpqc_open/src/bin/scpr/scpr.dox (deleted) * ThirdParty/mpqc_open/src/lib/Makefile (deleted) * ThirdParty/mpqc_open/src/lib/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/chemistry/Makefile (deleted) * ThirdParty/mpqc_open/src/lib/chemistry/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/scconfig.h.in (modified) configure.ac working, mpqc compiles, linking fails. Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [581525] * ThirdParty/mpqc_open/lib/LocalMakefile.in (modified) Setting unset datarootdir in mpqc's LocalMakefile. Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [22d431] * ThirdParty/mpqc_open/src/bin/mpqc/validate/Makefile (modified) Changes to mpqc/validate's Makefile to make it work in target check. Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [6e12a6] * Makefile.am (modified) * ThirdParty/Makefile.am (added) * configure.ac (modified) MPQC is now "automade" via an additional Makefile.am. - this is ... Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [d192142] * ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified) FIX: Fixed some mpqc crashes in check target due to hacked ... Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [83fa5c] * configure.ac (modified) * tests/Makefile.am (modified) * tests/integration/Makefile.am (added) * tests/integration/pre/ethane.pdb (added) * tests/integration/testsuite-integration-mpqc-jobs.at (added) * tests/integration/testsuite-integration.at (added) * tests/integration/testsuite.at (added) Added integration tests folder testing on full integration with ... Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [51662a] * tests/Examples/Makefile.am (modified) * tests/Examples/PartialChargeFitting/post/water.particles (added) * tests/Examples/PartialChargeFitting/pre/session.py (added) * tests/Examples/PartialChargeFitting/pre/water.pdb (added) * tests/Examples/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at (added) * tests/Examples/testsuite-examples.at (modified) Added Example with partial charge fitting to water molecule. Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [b0af1d] * configure.ac (modified) HAVE_JOBMARKET is now always on.