# # ChangeLog for tests # # Generated by Trac 1.4.4 # Mar 24, 2025, 2:26:04 PM Thu, 22 Jun 2017 22:28:16 GMT Frederik Heber [310445] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/RandomPerturbationAction.cpp (added) * src/Actions/AtomAction/RandomPerturbationAction.def (added) * src/Actions/AtomAction/RandomPerturbationAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Atoms/RandomPerturbation/post/water.xyz (added) * tests/regression/Atoms/RandomPerturbation/pre/water.xyz (added) * tests/regression/Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added RandomPerturbationAction. - this should be when doing ... Wed, 21 Jun 2017 22:02:50 GMT Frederik Heber [78ea3c] * doc/userguide/userguide.xml (modified) * src/Actions/Action.hpp (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/RotateAroundBondAction.cpp (added) * src/Actions/MoleculeAction/RotateAroundBondAction.def (added) * src/Actions/MoleculeAction/RotateAroundBondAction.hpp (added) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * src/Actions/PotentialAction/ParsePotentialsAction.cpp (modified) * src/Actions/WorldAction/StepWorldTimeAction.cpp (modified) * src/Actions/WorldAction/StepWorldTimeAction.def (modified) * src/Atom/atom.cpp (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Fragmentation/Exporters/HydrogenPool.cpp (modified) * src/Fragmentation/Exporters/HydrogenPool.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/World.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/RotateAroundBond/post/test-195-true.pdb (added) * tests/regression/Molecules/RotateAroundBond/post/test-90-true.pdb (added) * tests/regression/Molecules/RotateAroundBond/post/test-95-false.pdb (added) * tests/regression/Molecules/RotateAroundBond/pre/test.pdb (added) * tests/regression/Molecules/RotateAroundBond/pre/test_cycle.pdb (added) * tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at (added) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (modified) Merge branch 'Docu_Python_wait' into Candidate_v1.6.1 Conflicts: ... Wed, 21 Jun 2017 21:51:24 GMT Frederik Heber [7294dc] * src/Atom/atom.cpp (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Fragmentation/Exporters/HydrogenPool.cpp (modified) * src/Fragmentation/Exporters/HydrogenPool.hpp (modified) * src/World.cpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (modified) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) FIX: Fixing the use of the trajectories that were changed to maps. ... Wed, 21 Jun 2017 21:15:15 GMT Frederik Heber [9f2071] * src/World.cpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (modified) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) FIX: World::setTime() now correctly copies the current state to the ... Tue, 20 Jun 2017 20:02:18 GMT Frederik Heber [137845] * src/Actions/WorldAction/StepWorldTimeAction.cpp (modified) * src/Actions/WorldAction/StepWorldTimeAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (modified) StepWorldTime now has a single argument. - this was not possible ... Tue, 20 Jun 2017 20:01:31 GMT Frederik Heber [536b13] * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) RotateToPrincipalAxisSystemAction now has Undo/Redo working. - ... Tue, 20 Jun 2017 19:58:37 GMT Frederik Heber [5e17bf] * src/Actions/MoleculeAction/RotateAroundBondAction.cpp (modified) * tests/regression/Molecules/RotateAroundBond/pre/test_cycle.pdb (added) * tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at (modified) Added test in RotateAroundBondAction whether given bond is cyclic. ... Tue, 20 Jun 2017 19:58:36 GMT Frederik Heber [788dce] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/RotateAroundBondAction.cpp (added) * src/Actions/MoleculeAction/RotateAroundBondAction.def (added) * src/Actions/MoleculeAction/RotateAroundBondAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/RotateAroundBond/post/test-195-true.pdb (added) * tests/regression/Molecules/RotateAroundBond/post/test-90-true.pdb (added) * tests/regression/Molecules/RotateAroundBond/post/test-95-false.pdb (added) * tests/regression/Molecules/RotateAroundBond/pre/test.pdb (added) * tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added RotateAroundBondAction. - TESTS: added regression test. - ... Mon, 19 Jun 2017 08:24:17 GMT Frederik Heber [5776cb] * tests/GuiChecks/Geometry/DistanceToVector/testsuite-geometry-distance-to-vector.at (added) * tests/GuiChecks/Geometry/InputToVector/testsuite-geometry-input-to-vector.at (added) * tests/GuiChecks/Geometry/PlaneToVector/testsuite-geometry-plane-to-vector.at (added) * tests/GuiChecks/Geometry/PositionToVector/testsuite-geometry-position-to-vector.at (added) * tests/GuiChecks/Geometry/Remove/testsuite-geometry-remove.at (added) * tests/GuiChecks/Geometry/testsuite-geometry-common.at (added) * tests/GuiChecks/Geometry/testsuite-geometry.at (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/testsuite.at (modified) Recreated all GuiCheck tests. - new Geometry tests are added. - ... Mon, 19 Jun 2017 08:24:17 GMT Frederik Heber [836972] * doc/userguide/userguide.xml (modified) * src/Actions/GeometryAction/GeometryRemoveAction.cpp (added) * src/Actions/GeometryAction/GeometryRemoveAction.def (added) * src/Actions/GeometryAction/GeometryRemoveAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Geometry/Remove/post/test.xyz (added) * tests/regression/Geometry/Remove/pre/test.xyz (added) * tests/regression/Geometry/Remove/testsuite-geometry-remove.at (added) * tests/regression/Geometry/testsuite-geometry.at (modified) * tests/regression/Makefile.am (modified) Added GeometryRemoveAction. - TESTS: Also added regression test. Mon, 19 Jun 2017 08:24:16 GMT Frederik Heber [f79d65] * src/Actions/Values.cpp (modified) * src/Actions/Values.hpp (modified) * src/Parameters/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) * src/UIElements/TextUI/Query/VectorsTextQuery.cpp (modified) * tests/regression/Geometry/DistanceToVector/testsuite-geometry-distance-to-vector.at (modified) * tests/regression/Geometry/InputToVector/testsuite-geometry-input-to-vector.at (modified) * tests/regression/Geometry/PlaneToVector/testsuite-geometry-plane-to-vector.at (modified) * tests/regression/Geometry/PositionToVector/post/test.xyz (modified) * tests/regression/Geometry/PositionToVector/testsuite-geometry-position-to-vector.at (modified) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) Vector(s) are now stored as strings in Querys intermediately. - ... Mon, 19 Jun 2017 08:24:16 GMT Frederik Heber [2eded3e] * src/Parameters/Makefile.am (modified) * src/Parameters/Parameter.hpp (modified) * src/Parameters/Specifics/Parameter_vector.cpp (added) * src/Parameters/Specifics/Parameter_vector.hpp (added) * src/Parameters/Specifics/Value_vector.cpp (added) * src/Parameters/Specifics/Value_vector.hpp (added) * src/Parameters/Value.hpp (modified) * src/Parameters/unittests/Makefile.am (modified) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (modified) * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) Added specific Value and Parameter implemenations for Vector. - for ... Mon, 19 Jun 2017 08:24:16 GMT Frederik Heber [6d78b6f] * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Parameters/Parameter.hpp (modified) * src/Parameters/Parameter_impl.hpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (modified) Action::outputAsPython() access Parameters via ... Mon, 19 Jun 2017 08:24:16 GMT Frederik Heber [db1048] * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (modified) * tests/regression/Options/Session/post/complextest.py (modified) * tests/regression/Options/Session/pre/complextest.py (modified) * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) Moved toPythonString() from Action::outputAsPython() to ... Mon, 19 Jun 2017 08:24:16 GMT Frederik Heber [467b2b] * tests/regression/Geometry/DistanceToVector/post/test.xyz (added) * tests/regression/Geometry/DistanceToVector/pre/test.xyz (added) * tests/regression/Geometry/DistanceToVector/testsuite-geometry-distance-to-vector.at (added) * tests/regression/Geometry/InputToVector/post/test.xyz (added) * tests/regression/Geometry/InputToVector/pre/test.xyz (added) * tests/regression/Geometry/InputToVector/testsuite-geometry-input-to-vector.at (added) * tests/regression/Geometry/PlaneToVector/post/test.xyz (added) * tests/regression/Geometry/PlaneToVector/pre/test.xyz (added) * tests/regression/Geometry/PlaneToVector/testsuite-geometry-plane-to-vector.at (added) * tests/regression/Geometry/PositionToVector/post/test.xyz (added) * tests/regression/Geometry/PositionToVector/pre/test.xyz (added) * tests/regression/Geometry/PositionToVector/testsuite-geometry-position-to-vector.at (added) * tests/regression/Geometry/testsuite-geometry-common.at (added) * tests/regression/Geometry/testsuite-geometry.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite.at (modified) Added regression test for all four geometry Actions and common ... Mon, 19 Jun 2017 08:24:16 GMT Frederik Heber [987145] * doc/userguide/userguide.xml (modified) * src/Actions/GeometryAction/GeometryDistanceToVectorAction.cpp (added) * src/Actions/GeometryAction/GeometryDistanceToVectorAction.def (added) * src/Actions/GeometryAction/GeometryDistanceToVectorAction.hpp (added) * src/Actions/GeometryAction/GeometryInputToVectorAction.cpp (added) * src/Actions/GeometryAction/GeometryInputToVectorAction.def (added) * src/Actions/GeometryAction/GeometryInputToVectorAction.hpp (added) * src/Actions/GeometryAction/GeometryPlaneToVectorAction.cpp (added) * src/Actions/GeometryAction/GeometryPlaneToVectorAction.def (added) * src/Actions/GeometryAction/GeometryPlaneToVectorAction.hpp (added) * src/Actions/GeometryAction/GeometryPositionToVectorAction.cpp (added) * src/Actions/GeometryAction/GeometryPositionToVectorAction.def (added) * src/Actions/GeometryAction/GeometryPositionToVectorAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * tests/Python/AllActions/options.dat (modified) Added four GeometryActions to convert atom positions into vectors. ... Mon, 19 Jun 2017 08:24:16 GMT Frederik Heber [d6d2129] * tests/regression/Options/DryRun/post/session.py (modified) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (modified) TESTFIX: Regression tests DryRun store-session used wrong option key. Wed, 10 May 2017 19:30:31 GMT Frederik Heber [2945e6] * tests/Calculations/molecuilder_poolworker.in (modified) * tests/Examples/molecuilder_poolworker.in (modified) * tests/integration/molecuilder_poolworker.in (modified) * tests/integration/testsuite-integration-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-vmg-jobs.at (modified) FIX: integration tests killed worker script not worker in error case. ... Mon, 08 May 2017 18:43:40 GMT Frederik Heber [ae14a1] * 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) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-mpqc-jobs.at (modified) * tests/integration/testsuite-integration-vmg-jobs.at (modified) Ports used by regression tests are now between 11024 and 19999. - ... Mon, 08 May 2017 13:51:00 GMT Frederik Heber [557b39] * configure.ac (modified) * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (modified) * tests/regression/DiffFragmentResultContainer.cpp (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/difffragmentresultcontainer.in (added) boost::serialization changed text output format. - needed to write ... 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, 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 ... 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 18:15:56 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 [de51d2] * tests/integration/Makefile.am (modified) DISTFIX: molecuilder_mpqc still listed in tests/integration/Makefile.am. 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 22:16:01 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. ... 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 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 [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 14:02:46 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 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 13:58:26 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 [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) * 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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) * 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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) * 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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 12:28:37 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 [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 12:26:24 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 07:40:07 GMT Frederik Heber [4464ef] * Makefile.am (modified) * configure.ac (modified) * tests/Examples/Makefile.am (added) * tests/Examples/Simple/pre/water.pdb (added) * tests/Examples/Simple/testsuite-examples-simple-h2o.at (added) * tests/Examples/testsuite-examples.at (added) * tests/Examples/testsuite.at (added) * tests/Makefile.am (modified) Added Examples tests that integrate the full fragment automation ... Thu, 02 Mar 2017 07:35:46 GMT Frederik Heber [889d80] * tests/JobMarket/Makefile.am (modified) FIX: tests/JobMarket's mpqc lacked CodePatterns_LDFLAGS. Fri, 11 Nov 2016 14:25:37 GMT Frederik Heber [f45a91] * tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/length_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) TESTFIX: Redid all homology containers for potential fitting ... Fri, 11 Nov 2016 14:25:36 GMT Frederik Heber [1155ba] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Converted filterArguments... into faster filter, renamed other to ... Fri, 11 Nov 2016 14:25:36 GMT Frederik Heber [9c793c] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/Potentials/EmpiricalPotential.hpp (modified) * src/Potentials/Specifics/ConstantPotential.cpp (modified) * src/Potentials/Specifics/ConstantPotential.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.hpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) All ..Potentials now return BindingModel instead of HomologyGraph, ... Fri, 11 Nov 2016 14:25:30 GMT Frederik Heber [2124aa] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified) * src/FunctionApproximation/unittests/ExtractorsUnitTest.hpp (modified) * src/FunctionApproximation/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Extractors::reorderArgumentsByParticleTypes() rewritten to scan for ... Fri, 04 Nov 2016 09:37:51 GMT Frederik Heber [d03800] * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) TESTFIX: Redid all fragmentation containers for associated ... Fri, 04 Nov 2016 09:37:51 GMT Frederik Heber [ea63cb] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) Edges per Fragment passed on to FragmentationShortRangeResults. - ... Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber [16c6f7] * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (modified) * tests/regression/Potential/FitPartialCharges/pre/measurement_function.py (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/FitPotential/pre/angle_common.pdb (added) * tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (deleted) * tests/regression/Potential/FitPotential/pre/improper_common.pdb (added) * tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/length_common.pdb (added) * tests/regression/Potential/FitPotential/pre/length_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/lj_common.pdb (added) * tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/measurement_function.py (added) * tests/regression/Potential/FitPotential/pre/torsion_common.pdb (added) * tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) TESTFIX: Recreated fragmentation results and homology containers for ... Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber [6829d2] * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.cpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) MPQCData additionally stores the atomic number per nuclei. - in ... Fri, 04 Nov 2016 09:37:48 GMT Frederik Heber [2d1280] * doc/userguide/userguide.xml (modified) * src/Actions/BondAction/BondSetDegreeAction.cpp (added) * src/Actions/BondAction/BondSetDegreeAction.def (added) * src/Actions/BondAction/BondSetDegreeAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Bond/SetDegree/post/test.pdb (added) * tests/regression/Bond/SetDegree/post/test_degree1.pdb (added) * tests/regression/Bond/SetDegree/post/test_degree2.pdb (added) * tests/regression/Bond/SetDegree/post/test_multiple.pdb (added) * tests/regression/Bond/SetDegree/post/test_multiple_degree1.pdb (added) * tests/regression/Bond/SetDegree/post/test_multiple_degree2.pdb (added) * tests/regression/Bond/SetDegree/pre/.pdb (added) * tests/regression/Bond/SetDegree/pre/test.pdb (added) * tests/regression/Bond/SetDegree/pre/test_multiple.pdb (added) * tests/regression/Bond/SetDegree/pre/test_multiple_fail.pdb (added) * tests/regression/Bond/SetDegree/testsuite-bond-set-degree.at (added) * tests/regression/Bond/SetDegree/testsuite-bond-set-degree_multiple.at (added) * tests/regression/Bond/testsuite-bond.at (modified) * tests/regression/Makefile.am (modified) Added BondSetDegreeAction for manipulating bond degrees. Thu, 20 Oct 2016 20:54:48 GMT Frederik Heber [72e40d0] * doc/userguide/userguide.xml (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/WorldAction/StepWorldTimeAction.cpp (added) * src/Actions/WorldAction/StepWorldTimeAction.def (added) * src/Actions/WorldAction/StepWorldTimeAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/testsuite-options.at (modified) * tests/regression/WorldTime/SetWorldTime/testsuite-worldtime-set-world-time.at (moved) * tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (added) * tests/regression/WorldTime/testsuite-worldtime.at (added) * tests/regression/testsuite.at (modified) Added single action to step backward and forward through time. - ... Mon, 19 Sep 2016 18:12:01 GMT Frederik Heber [72b467] * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) ParseFragmentResultsAction warns when parsing container with grids ... Mon, 19 Sep 2016 18:12:01 GMT Frederik Heber [059833] * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_enabled.dat (moved) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) ENABLEFIX: FragmentResultsContainer serialization differs with no ... Wed, 14 Sep 2016 18:43:53 GMT Frederik Heber [3fb9ab] * src/Parser/MpqcParser.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Parser/Mpqc/post/doublewater.in (modified) * tests/regression/Parser/Mpqc/post/empty.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/Mpqc/post/testCLKS.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLKS.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/water.in (modified) * tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified) FIX: Preventing MPQC from using old temp files for restart. - ... Wed, 14 Sep 2016 18:43:46 GMT Frederik Heber [4c648a] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) UNBREAKS: No longer downsample all grids but enforce a coarser global ... Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [ff7ac6] * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) BREAKS: Summation and OrthogonalSummation both now allow to set a ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [4a3df8] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * tests/Python/AllActions/options.dat (modified) Fragmentation.. and ..AutomationAction accept a desired maximum mesh- ... Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber [c4abf2] * tests/regression/Atoms/Saturate/post/saturated_cholesterol_H48_50_53_67_73.pdb (added) * tests/regression/Atoms/Saturate/post/saturated_water.pdb (added) * tests/regression/Atoms/Saturate/post/saturated_water_H1.pdb (added) * tests/regression/Atoms/Saturate/pre/cholesterol.pdb (added) * tests/regression/Atoms/Saturate/pre/water.pdb (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at (moved) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at (moved) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) TEST: Added regression tests on saturating partially bonded atoms. Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber [3dadd5] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Revert "Removing SphericalPointDistribution::getSimplePolygon() to ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [6cb1cd] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Removing SphericalPointDistribution::getSimplePolygon() to allow for ... Mon, 12 Sep 2016 14:03:11 GMT Frederik Heber [0c42f2] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Extended SaturateAction to be able to deal with bonded atoms. - ... Sat, 10 Sep 2016 16:01:20 GMT Frederik Heber [64cafb2] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Revert "Trimmed down SphericalPointDistribution to what is needed at ... Sat, 10 Sep 2016 16:01:20 GMT Frederik Heber [1745b7] * src/Actions/BondAction/BondAddAction.cpp (modified) * src/Actions/BondAction/BondAddAction.def (modified) * tests/Python/AllActions/options.dat (modified) AddBondAction also sets a desired bond degree. Fri, 09 Sep 2016 17:23:11 GMT Frederik Heber [d20335] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Removed parsing and saving of fragment results in analyse-fragment- ... Fri, 09 Sep 2016 17:10:10 GMT Frederik Heber [73a5f7] * doc/userguide/userguide.xml (modified) * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (added) * src/Actions/FragmentationAction/ParseFragmentResultsAction.def (added) * src/Actions/FragmentationAction/ParseFragmentResultsAction.hpp (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.cpp (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.def (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/create_results_dat.py (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Added parsing and saving of fragment results container state. - ... Fri, 09 Sep 2016 17:04:06 GMT Frederik Heber [e598f5] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) FIX: appendToHomologies() sorted force keysets which brough them out ... Fri, 09 Sep 2016 08:21:34 GMT Frederik Heber [ce70d25] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Added some asserts and checks in context of SaturatedFragment and ... Tue, 06 Sep 2016 14:36:46 GMT Frederik Heber [0f5956] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added "parse-state-files" option to fragment-molecule which is off by ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [30e5dc] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (deleted) * src/Actions/ParserAction/ParseTremoloPotentialsAction.def (deleted) * src/Actions/ParserAction/ParseTremoloPotentialsAction.hpp (deleted) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (deleted) * tests/regression/Parser/testsuite-parser.at (modified) Removed ParseTremoloPotentialsAction. - TESTFIX: removed regression ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [2fe4a5] * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-improper.at (modified) * utils/Python/boxmaker.py.in (modified) TESTFIX: Changed all parse-tremolo-potential calls to parse-particle- ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [87662aa] * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) TESTFIX: regression test fit-partial-charges needs to contains ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [d7bb964] * src/Actions/PotentialAction/ParseParticleParametersAction.cpp (modified) * tests/regression/Potential/SaveParseParticleParameters/pre/harmonic.particles (modified) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (modified) ParseParticleParametersAction now uses TremoloPotentialFileParser. ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [d96482] * src/Potentials/Makefile.am (modified) * src/Potentials/RegistrySerializer.hpp (modified) * src/Potentials/RegistrySerializer_Particle.cpp (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (modified) Added specialization of RegistrySerializer for Particle. - this ... Wed, 18 May 2016 22:02:54 GMT Frederik Heber [1ab6fc] * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/pre/atomfragments.dat (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) TESTFIX: regression test fit-partial-charges requires atomfragments file. Wed, 18 May 2016 22:02:53 GMT Frederik Heber [d8ed62] * doc/userguide/userguide.xml (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) Rewrote FitPartialChargesAction to fit charges to currently selected ... Wed, 18 May 2016 22:02:06 GMT Frederik Heber [78202b] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/ParseAtomFragmentsAction.cpp (added) * src/Actions/PotentialAction/ParseAtomFragmentsAction.def (added) * src/Actions/PotentialAction/ParseAtomFragmentsAction.hpp (added) * src/Actions/PotentialAction/SaveAtomFragmentsAction.cpp (added) * src/Actions/PotentialAction/SaveAtomFragmentsAction.def (added) * src/Actions/PotentialAction/SaveAtomFragmentsAction.hpp (added) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (modified) * src/Fragmentation/KeySet.hpp (modified) * tests/Python/AllActions/options.dat (modified) Adding potential action to parse and save atom fragment associations. ... Sat, 07 May 2016 07:05:19 GMT Frederik Heber [a9099d] * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * src/Potentials/Particles/Particle.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) FitPartialChargesAction enforces net charge neutrality on default ... Sat, 07 May 2016 07:05:19 GMT Frederik Heber [666e9e] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * tests/Python/AllActions/options.dat (modified) VMGFragmentController and FragmentationAutomationAction accept ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [708ec1] * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) Modified FitPartialChargesAction to register fitted particles with ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [2082637] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/ParseParticleParametersAction.cpp (added) * src/Actions/PotentialAction/ParseParticleParametersAction.def (added) * src/Actions/PotentialAction/ParseParticleParametersAction.hpp (added) * src/Actions/PotentialAction/SaveParticleParametersAction.cpp (added) * src/Actions/PotentialAction/SaveParticleParametersAction.def (added) * src/Actions/PotentialAction/SaveParticleParametersAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/SaveParseParticleParameters/pre/harmonic.particles (added) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (added) * tests/regression/Potential/testsuite-potential.at (modified) Added Parse- and SaveParticleParametersAction to parse/save ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [75237f] * tests/regression/Makefile.am (modified) * tests/regression/Potential/SaveParsePotentials/pre/harmonic.potentials (added) * tests/regression/Potential/SaveParsePotentials/testsuite-potential-save-parse-potentials.at (added) * tests/regression/Potential/testsuite-potential.at (modified) Added regression test for parsing and saving potentials file. Thu, 03 Mar 2016 12:48:57 GMT Frederik Heber [835b53] * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) TESTFIX: Needed to check whether long-range capability is compiled ... Thu, 03 Mar 2016 12:48:14 GMT Frederik Heber [2edf77] * src/Bond/AdjacencyMatcher/Makefile.am (modified) * src/Tesselation/TriangleMatcher/Makefile.am (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. ... Wed, 02 Mar 2016 10:26:53 GMT Frederik Heber [af340c] * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (added) * tests/GuiChecks/Filling/testsuite-filling.at (modified) * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Brought GuiChecks up to speed again. - regression tests ... Sun, 28 Feb 2016 18:00:02 GMT Frederik Heber [df0c80] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FillAction/FillVolumeAction.cpp (modified) * src/Filling/Makefile.am (modified) * src/Filling/Predicates/IsCloseEnoughToSurface_FillPredicate.cpp (added) * src/Filling/Predicates/IsCloseEnoughToSurface_FillPredicate.hpp (added) * src/Filling/Predicates/IsInsideSurface_FillPredicate.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.hpp (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (modified) FIX: Filling actions did not use minimum distance for tesselated ... Sun, 28 Feb 2016 18:00:02 GMT Frederik Heber [b9d387] * tests/regression/Filling/RegularGrid/post/amylose_filled_water.pdb (added) * tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb (added) * tests/regression/Filling/RegularGrid/pre/water.pdb (added) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Added regression test for fill-regular-grid that with minimum ... Sun, 28 Feb 2016 17:59:42 GMT Frederik Heber [50d49d] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (moved) * src/Actions/PotentialAction/FitPartialChargesAction.def (moved) * src/Actions/PotentialAction/FitPartialChargesAction.hpp (moved) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/GuiChecks/Potential/testsuite-potential.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (moved) * tests/regression/Potential/FitPartialCharges/pre/water.pdb (moved) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/regression/Potential/testsuite-potential.at (modified) FIX: Renamed FitParticleCharges -> FitPartialCharges. - fitting ... Thu, 11 Feb 2016 08:06:49 GMT Frederik Heber [a0fa14] * tests/GuiChecks/adjacencymatcher.in (modified) * tests/GuiChecks/trianglematcher.in (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) FIX: Fixed wrong paths for adjacency and trianglematcher in ... Thu, 11 Feb 2016 08:03:36 GMT Frederik Heber [d93d2c] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) FIX: Long-range forces were not added onto atom's forces. - this ... Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [7daf73] * src/Analysis/analysis_correlation.cpp (modified) * src/LinkedCell/LinkedCell.cpp (modified) * src/LinkedCell/LinkedCell_View.cpp (modified) * src/LinkedCell/types.hpp (modified) * src/LinkedCell/unittests/LinkedCellUnitTest.cpp (modified) * src/LinkedCell/unittests/LinkedCell_ViewUnitTest.cpp (modified) * tests/regression/Molecules/Remove/post/id0_2_missing.pdb (modified) * tests/regression/Molecules/Remove/post/water_box.pdb (modified) LinkedCell's LinkedList is now a vector and no longer a set. - this ... Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [87cadb] * tests/regression/Molecules/BondFile/pre/silica.dbond.0000 (modified) * tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) TESTS: Trimmed down TREMOLO dbond regression test. Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [d72064] * tests/regression/Selection/Molecules/PopMoleculeSelection/post/box.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/empty.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/id2_4_missing.xyz (deleted) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/water_id2_4.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/pre/box.xyz (modified) TESTS: Trimmed down PopMoleculesSelection regression test. - this ... Tue, 09 Feb 2016 07:11:35 GMT Frederik Heber [b40690] * doc/userguide/userguide.xml (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/Potentials/PotentialTrainer.cpp (modified) * src/Potentials/PotentialTrainer.hpp (modified) * tests/Python/AllActions/options.dat (modified) Fit..PotentialAction now allow setting maximum number of optimization ... Tue, 09 Feb 2016 07:10:23 GMT Frederik Heber [b8f2ea] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/Potentials/PotentialTrainer.cpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) FIX: PotentialTrainer did not use user-specified threshold so far. ... Tue, 02 Feb 2016 17:50:29 GMT Frederik Heber [3690e4] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/ResultContainer_impl.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Fragmentation/Summation/Containers/MPQCDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/FragmentForces.cpp (added) * src/Fragmentation/Summation/SetValues/FragmentForces.hpp (added) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/Jobs/ChargeSmearer.cpp (added) * src/Jobs/ChargeSmearer.hpp (added) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/Jobs/WindowGrid_converter.hpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * tests/Python/AllActions/options.dat (modified) Merge branch 'Enhancing_Interdistance' into Candidate_v1.5.1