#
# ChangeLog for src/Jobs/MPQCJob.cpp
#
# Generated by Trac 1.4.4
# Mar 17, 2025, 5:09:56 PM

Tue, 29 Apr 2014 12:42:43 GMT Frederik Heber <heber@…> [ae68b5]
	* src/Fragmentation/Homology/unittests/FragmentEdgeUnitTest.cpp (modified)
	* src/Jobs/MPQCCommandJob.cpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/VMGJob.cpp (modified)

	Fixed some boost serialization static warnings.


Tue, 29 Apr 2014 12:42:43 GMT Frederik Heber <heber@…> [a2a2f7]
	* src/Actions/ActionSequence.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified)
	* src/Actions/ShapeAction/RemoveShapeAction.cpp (modified)
	* src/Actions/ShapeAction/StretchShapeAction.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Box.cpp (modified)
	* src/Filling/Mesh/CubeMesh.cpp (modified)
	* src/Fragmentation/AdaptivityMap.cpp (modified)
	* src/Fragmentation/BondsPerShortestPath.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph.cpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Homology/FragmentEdge.cpp (modified)
	* src/Fragmentation/Homology/FragmentNode.cpp (modified)
	* src/Fragmentation/Homology/HomologyContainer.hpp (modified)
	* src/Fragmentation/Homology/HomologyGraph.cpp (modified)
	* src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.hpp (modified)
	* src/Fragmentation/Summation/IndexSetContainer.cpp (modified)
	* src/Fragmentation/Summation/SetValues/Fragment.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/EigenvaluesUnitTest.cpp (modified)
	* src/Fragmentation/fragmentation_helpers.cpp (modified)
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/FunctionApproximation.cpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/WindowGrid_converter.cpp (modified)
	* src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp (modified)
	* src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified)
	* src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified)
	* src/Shapes/BaseShapes.cpp (modified)
	* src/Tesselation/boundary.cpp (modified)
	* src/Tesselation/tesselation.cpp (modified)
	* src/Tesselation/tesselationhelpers.cpp (modified)
	* src/UIElements/Qt4/Query/QtQueryList.hpp (modified)
	* src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified)
	* src/UIElements/Views/Qt4/Plotting/QSeisPlotPage.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified)
	* src/UIElements/Views/Qt4/QtTimeLine.cpp (modified)

	Huge warning fix.

	- fixed unused variables.
	- fixed set but unused ...


Wed, 12 Jun 2013 10:11:59 GMT Frederik Heber <heber@…> [5aaa43]
	* src/Actions/ActionRegistry.cpp (modified)
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Actions/FragmentationAction/FitPotentialAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/ParseFragmentJobsAction.cpp (modified)
	* src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (modified)
	* src/Actions/GraphAction/CreateAdjacencyAction.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/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/unittests/ActionSequenceUnitTest.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/Atom/AtomObserver.cpp (modified)
	* src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified)
	* src/Atom/atom.cpp (modified)
	* src/Atom/atom_bondedparticle.cpp (modified)
	* src/Atom/atom_observable.cpp (modified)
	* src/Atom/unittests/AtomObserverUnitTest.cpp (modified)
	* src/Bond/BondInfo.cpp (modified)
	* src/Bond/bond.cpp (modified)
	* src/Bond/bond_observable.cpp (modified)
	* src/Box.cpp (modified)
	* src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified)
	* src/Fragmentation/Automation/FragmentJobQueue.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)
	* src/Fragmentation/BondsPerShortestPath.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph.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/SaturatedFragment.cpp (modified)
	* src/Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.cpp (modified)
	* src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (modified)
	* src/Fragmentation/ForceMatrix.cpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Homology/HomologyGraph.cpp (modified)
	* src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp (modified)
	* src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified)
	* src/Fragmentation/KeySetsContainer.cpp (modified)
	* src/Fragmentation/PowerSetGenerator.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/MPQCData.cpp (modified)
	* src/Fragmentation/Summation/Containers/VMGData.cpp (modified)
	* src/Fragmentation/Summation/Containers/createMatrixNrLookup.cpp (modified)
	* src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.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/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/SetValues/unittests/FragmentUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SubsetMap.cpp (modified)
	* src/Fragmentation/fragmentation_helpers.cpp (modified)
	* src/Fragmentation/parseKeySetFile.cpp (modified)
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/TrainingData.cpp (modified)
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BuildInducedSubgraph.cpp (modified)
	* src/Graph/DepthFirstSearchAnalysis.cpp (modified)
	* src/Graph/unittests/AdjacencyListUnitTest.cpp (modified)
	* src/Jobs/InterfaceVMGJob.cpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/VMGJob.cpp (modified)
	* src/Jobs/WindowGrid_converter.cpp (modified)
	* src/LinkedCell/LinkedCell_Controller.cpp (modified)
	* src/LinkedCell/unittests/stubs/AtomObserverStub.cpp (modified)
	* src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified)
	* src/LinkedCell/unittests/stubs/WorldTimeStub.cpp (modified)
	* src/Parameters/Validators/Specific/PotentialTypeValidator.cpp (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser_helper.cpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/Psi3Parser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XmlParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXmlUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Shapes/BaseShapes.cpp (modified)
	* src/Shapes/ShapeOps.cpp (modified)
	* src/Shapes/ShapeRegistry.cpp (modified)
	* src/Tesselation/CandidateForTesselation.cpp (modified)
	* src/Tesselation/boundary.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/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/MoleculeCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/MoleculesCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/RandomNumberDistribution_ParametersCommandLineQuery.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/Qt4/QtMainWindow.cpp (modified)
	* src/UIElements/Qt4/Query/FileQtQuery.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/World.cpp (modified)
	* src/WorldTime.cpp (modified)
	* src/cleanUp.cpp (modified)
	* src/controller_MPQCCommandJob.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/unittests/stubs/WorldStub.cpp (modified)
	* tests/CodeChecks/testsuite-project-disclaimer.at (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)
	* tests/regression/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (modified)
	* tests/regression/Fragmentation/testsuite-fragmentation.at (modified)
	* tests/regression/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at (modified)
	* tests/regression/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at (modified)
	* tests/regression/Graph/testsuite-graph.at (modified)
	* tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified)
	* tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified)
	* tests/regression/testsuite.at (modified)

	FIX: Fixed new copyright line since start of 2013 in CodeChecks test. ...


Mon, 15 Apr 2013 10:30:31 GMT Frederik Heber <heber@…> [503acc1]
	* configure.ac (modified)
	* m4/boost.m4 (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.hpp (modified)
	* src/Jobs/MPQCData.cpp (modified)
	* src/Jobs/MPQCData.hpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)

	MPQCJob and MPQCData now have bool to decide whether to sample ...


Thu, 14 Feb 2013 13:29:24 GMT Frederik Heber <heber@…> [3d9a8d]
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Jobs/Grid/SamplingGrid.cpp (modified)
	* src/Jobs/Grid/SamplingGrid.hpp (modified)
	* src/Jobs/Grid/SamplingGridProperties.cpp (modified)
	* src/Jobs/Grid/SamplingGridProperties.hpp (modified)
	* src/Jobs/Grid/unittests/Makefile.am (modified)
	* src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (modified)
	* src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified)
	* src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)
	* src/Jobs/MPQCJob_binding.hpp (modified)
	* src/Jobs/VMGDebugGridJob.cpp (modified)
	* src/Jobs/VMGJob.cpp (modified)

	SamplingGrid has no more size parameter but an end array.

	- this ...


Wed, 14 Nov 2012 10:02:51 GMT Frederik Heber <heber@…> [28c025]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Jobs/Grid/SamplingGrid.cpp (added)
	* src/Jobs/Grid/SamplingGrid.hpp (added)
	* src/Jobs/Grid/SamplingGridProperties.cpp (added)
	* src/Jobs/Grid/SamplingGridProperties.hpp (added)
	* src/Jobs/MPQCData.cpp (modified)
	* src/Jobs/MPQCData.hpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)
	* src/Jobs/Makefile.am (modified)
	* src/Jobs/VMGJob.cpp (modified)
	* src/Jobs/VMGJob.hpp (modified)

	Added SamplingGrid and SamplingGridProperties to contain information ...


Wed, 14 Nov 2012 10:02:51 GMT Frederik Heber <heber@…> [d12d621]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Jobs/InterfaceVMGJob.cpp (modified)
	* src/Jobs/InterfaceVMGJob.hpp (modified)
	* src/Jobs/MPQCData.hpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)
	* src/Jobs/VMGJob.cpp (modified)
	* src/Jobs/VMGJob.hpp (modified)

	VMGJob, MPQCJob, and MPQCData now contain information how to sample ...


Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber <heber@…> [6ca578]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/UIElements/Makefile.am (modified)

	Simple use of OrthogonalSummation in FragmentationAutomationAction.
 ...


Mon, 29 Oct 2012 09:09:56 GMT Frederik Heber <heber@…> [4bc75d]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Jobs/MPQCCommandJob.hpp (modified)
	* src/Jobs/MPQCData.cpp (moved)
	* src/Jobs/MPQCData.hpp (moved)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/Makefile.am (modified)
	* src/Jobs/unittests/MPQCDataUnitTest.cpp (modified)
	* src/controller_MPQCCommandJob.cpp (modified)

	Renamed files MPQCCommandJob_MPQCData -> MPQCData.


Fri, 26 Oct 2012 15:54:07 GMT Frederik Heber <heber@…> [a9558f]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Jobs/MPQCCommandJob.cpp (modified)
	* src/Jobs/MPQCCommandJob_MPQCData.cpp (modified)
	* src/Jobs/MPQCCommandJob_MPQCData.hpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)
	* src/Jobs/unittests/MPQCCommandJobUnitTest.cpp (modified)
	* src/Jobs/unittests/MPQCDataUnitTest.cpp (modified)
	* src/controller_MPQCCommandJob.cpp (modified)

	Restructured MPQCData, added times, and nuclear repulsion energy.

	- ...


Fri, 26 Oct 2012 15:54:07 GMT Frederik Heber <heber@…> [28e894]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Jobs/MPQCJob.cpp (added)
	* src/Jobs/MPQCJob.hpp (added)
	* src/Jobs/Makefile.am (modified)
	* tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified)

	FragmentationAutomationAction now creates MPQCJobs.

	- MPQCJobs are ...