# # ChangeLog for tests/Python/AllActions/options.dat # # Generated by Trac 1.4.4 # Dec 29, 2024, 11:31:06 AM Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [9e4655] * src/Actions/ActionQueue.cpp (modified) * src/Actions/CommandAction/StoreSessionAction.cpp (modified) * src/Actions/CommandAction/StoreSessionAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/SessionTypeValidator.cpp (added) * src/Parameters/Validators/Specific/SessionTypeValidator.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Session/post/test.py (added) Added sessiontype option to StoreSessionAction. - added ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [bad589] * src/Actions/ActionQueue.cpp (modified) * src/Actions/CommandAction/StoreSessionAction.cpp (added) * src/Actions/CommandAction/StoreSessionAction.def (added) * src/Actions/CommandAction/StoreSessionAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/Session/post/test.sh (added) * tests/regression/Options/Session/testsuite-options-store-session.at (added) * tests/regression/Options/testsuite-options.at (modified) Added StoreSessionAction to store the current session to file. Fri, 09 Aug 2013 14:20:38 GMT Frederik Heber [13c5c1] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * tests/Python/AllActions/options.dat (modified) FragmentationAction uses Interfragmenter to add non-bonded fragments. Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber [4792ab] * src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) * src/Actions/FragmentationAction/FitPotentialAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) Added set-threshold option to FitPotentialAction. - TESTFIX: ... Fri, 09 Aug 2013 14:20:36 GMT Frederik Heber [bf1d1b] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) * src/Fragmentation/Homology/HomologyContainer.cpp (modified) * src/Fragmentation/Homology/HomologyContainer.hpp (modified) * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/FunctionApproximation/TrainingData.cpp (modified) * tests/Python/AllActions/options.dat (modified) HomologyContainer now stores full struct as value to HomologyGraph ... Fri, 09 Aug 2013 14:20:35 GMT Frederik Heber [d449a9] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) * src/Actions/FragmentationAction/FitPotentialAction.def (modified) * src/Actions/FragmentationAction/ParseHomologiesAction.cpp (added) * src/Actions/FragmentationAction/ParseHomologiesAction.def (added) * src/Actions/FragmentationAction/ParseHomologiesAction.hpp (added) * src/Actions/FragmentationAction/SaveHomologiesAction.cpp (added) * src/Actions/FragmentationAction/SaveHomologiesAction.def (added) * src/Actions/FragmentationAction/SaveHomologiesAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) Split off parsing and saving of homologies into new Actions. Fri, 09 Aug 2013 14:20:18 GMT Frederik Heber [39986b] * src/Actions/ActionRegistry.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (added) * src/Actions/FragmentationAction/MolecularDynamicsAction.def (added) * src/Actions/FragmentationAction/MolecularDynamicsAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) Added new MakroAction MolecularDynamicsAction. - this resides ... Thu, 11 Jul 2013 21:43:31 GMT Frederik Heber [bcb593] * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Atom/atom_atominfo.hpp (modified) * src/Dynamics/VerletForceIntegration.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Molecules/VerletIntegration/post/test.conf (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) FIX: VerletIntegrationAction now assumes forces have just been ... Mon, 08 Jul 2013 14:22:04 GMT Frederik Heber [a315e8] * src/Actions/FragmentationAction/FitPotentialAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/EmptyStringValidator.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) Potential type is given via extra option not "fit-potential". - ... Mon, 08 Jul 2013 14:22:04 GMT Frederik Heber [a504946] * src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) * src/Actions/FragmentationAction/FitPotentialAction.def (modified) * tests/Python/AllActions/options.dat (modified) Training data can now be written to optional file. Mon, 08 Jul 2013 14:22:03 GMT Frederik Heber [baccf6] * src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) * src/Actions/FragmentationAction/FitPotentialAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) FitPotentialAction now uses new CompoundPotential to fit. - ... Fri, 03 May 2013 11:58:26 GMT Frederik Heber [48d20d] * configure.ac (modified) * src/Actions/FragmentationAction/FitPotentialAction.cpp (added) * src/Actions/FragmentationAction/FitPotentialAction.def (added) * src/Actions/FragmentationAction/FitPotentialAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/LevMartester.cpp (deleted) * src/Makefile.am (modified) * src/documentation/constructs/constructs.dox (modified) * src/documentation/constructs/potentials.dox (modified) * src/documentation/install.dox (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/FitPotential/pre/angle_homology.dat (added) * tests/regression/Fragmentation/FitPotential/pre/length_homology.dat (added) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/testsuite.at (modified) Added new action FitPotentialAction to fit empirical potentials. - ... Wed, 01 May 2013 07:53:26 GMT Frederik Heber [b6b21a] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added option DoPrintDebug to FragmentationAutomationAction. - this ... Wed, 01 May 2013 07:52:55 GMT Frederik Heber [6ff62c] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Jobs/MPQCJob.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Added DoValenceOnly has new option to FragmentationAutomationAction. ... Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber [55e1bc] * 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/Summation/Containers/FragmentationResultContainer.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) FragmentationResultContainer is serializable. - ... Fri, 22 Mar 2013 00:03:38 GMT Frederik Heber [5589e7e] * src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (added) * src/Actions/FragmentationAction/StoreSaturatedFragmentAction.def (added) * src/Actions/FragmentationAction/StoreSaturatedFragmentAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/StoreSaturatedFragment/post/BondFragment0.xyz (added) * tests/regression/Fragmentation/StoreSaturatedFragment/pre/C6-0.Sheet.Aligned.xyz (added) * tests/regression/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Added StoreSaturatedFragmentAction to save a set of atoms satured ... Wed, 27 Feb 2013 12:42:36 GMT Frederik Heber [9291d04] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.def (modified) * src/Fragmentation/BondsPerShortestPath.cpp (modified) * src/Fragmentation/BondsPerShortestPath.hpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * src/Fragmentation/HydrogenSaturation_enum.hpp (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) * src/Fragmentation/PowerSetGenerator.hpp (modified) * src/Graph/CyclicStructureAnalysis.cpp (modified) * src/Graph/CyclicStructureAnalysis.hpp (modified) * src/molecule.hpp (modified) * src/molecule_geometry.cpp (modified) * tests/Python/AllActions/options.dat (modified) Split saturation with hydrogen of treatment of hydrogen. - now ... Fri, 14 Dec 2012 17:40:13 GMT Frederik Heber [29ea65] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/StretchShapeAction.cpp (added) * src/Actions/ShapeAction/StretchShapeAction.def (added) * src/Actions/ShapeAction/StretchShapeAction.hpp (added) * src/UIElements/Views/Qt4/QtShapeController.cpp (modified) * tests/Python/AllActions/options.dat (modified) StretchShapeAction added Fri, 14 Dec 2012 17:40:13 GMT Frederik Heber [0b5057] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/TranslateShapeAction.cpp (added) * src/Actions/ShapeAction/TranslateShapeAction.def (added) * src/Actions/ShapeAction/TranslateShapeAction.hpp (added) * tests/Python/AllActions/options.dat (modified) TranslateShapeAction added Fri, 14 Dec 2012 17:39:40 GMT Frederik Heber [240c3e] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * tests/Python/AllActions/options.dat (modified) FragmentationAutomationAction now uses a file containing a serialized ... Fri, 14 Dec 2012 17:39:30 GMT Frederik Heber [4882d5] * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Atom/atom_atominfo.hpp (modified) * src/Dynamics/VerletForceIntegration.hpp (modified) * src/Thermostats/ThermoStatContainer.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Molecules/VerletIntegration/post/test.conf (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) Rewrote VerletIntegrationAction to diminish dependence on ... Fri, 14 Dec 2012 17:38:49 GMT Frederik Heber [8b886f] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/ChangeBondAngleAction.cpp (added) * src/Actions/MoleculeAction/ChangeBondAngleAction.def (added) * src/Actions/MoleculeAction/ChangeBondAngleAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/ChangeBondAngle/post/water.pdb (added) * tests/regression/Molecules/ChangeBondAngle/pre/water.pdb (added) * tests/regression/Molecules/ChangeBondAngle/testsuite-molecules-change-bond-angle.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added ChangeBondAngleAction that changes the bond angle while keeping ... Mon, 10 Dec 2012 10:11:00 GMT Frederik Heber [cd2591] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added interpolation-degree as parameter to ... Mon, 10 Dec 2012 10:10:56 GMT Frederik Heber [065574] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added level and near_field_cells as options to ... Tue, 20 Nov 2012 11:04:12 GMT Frederik Heber [36bb2d] * configure.ac (modified) * m4/lx_find_mpi.m4 (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/KeySetsContainer.hpp (modified) * src/Fragmentation/SetValues/Histogram.cpp (modified) * src/Fragmentation/SetValues/Histogram.hpp (modified) * src/Fragmentation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/SetValues/IndexedVectors.hpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (added) * src/Fragmentation/Summation/AllLevelSummator.hpp (moved) * src/Fragmentation/Summation/HeaderPrinter.hpp (added) * src/Fragmentation/Summation/IndexSetContainer.cpp (added) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (added) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (added) * src/Fragmentation/Summation/Summation_impl.hpp (added) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (added) * src/Fragmentation/Summation/ZeroInstance.hpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SummationUnitTest.hpp (added) * src/Fragmentation/Summation/writeTable.hpp (added) * src/Fragmentation/analyzer.cpp (modified) * src/Fragmentation/joiner.cpp (modified) * src/Jobs/Grid/Makefile.am (added) * src/Jobs/Grid/SamplingGrid.cpp (added) * src/Jobs/Grid/SamplingGrid.hpp (added) * src/Jobs/Grid/SamplingGridProperties.cpp (added) * src/Jobs/Grid/SamplingGridProperties.hpp (added) * src/Jobs/Grid/unittests/Makefile.am (added) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (added) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.hpp (added) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (added) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (added) * src/Jobs/InterfaceVMGJob.cpp (added) * src/Jobs/InterfaceVMGJob.hpp (added) * src/Jobs/MPQCData.cpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCDataFused.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) * src/Jobs/MPQCData_printKeyNames.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGData.cpp (added) * src/Jobs/VMGData.hpp (added) * src/Jobs/VMGJob.cpp (added) * src/Jobs/VMGJob.hpp (added) * src/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/unittests/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) Merge branch 'VMGJob_SamplingNucleiCharges' into Candidate_v1.3.5 Thu, 15 Nov 2012 17:31:11 GMT Frederik Heber [d475a6] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/CombineShapesAction.cpp (added) * src/Actions/ShapeAction/CombineShapesAction.def (added) * src/Actions/ShapeAction/CombineShapesAction.hpp (added) * tests/Python/AllActions/options.dat (modified) CombineShapesAction added Thu, 15 Nov 2012 17:31:10 GMT Frederik Heber [2c004d] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.def (modified) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.hpp (added) * tests/Python/AllActions/options.dat (modified) SelectionNotShapeByNameAction added Thu, 15 Nov 2012 17:31:09 GMT Frederik Heber [663606] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.hpp (added) * tests/Python/AllActions/options.dat (modified) SelectionShapeByNameAction added Thu, 15 Nov 2012 17:31:08 GMT Frederik Heber [6131d8] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (added) * src/Actions/ShapeAction/CreateShapeAction.def (added) * src/Actions/ShapeAction/CreateShapeAction.hpp (added) * tests/Python/AllActions/options.dat (modified) CreateShapeAction added Thu, 15 Nov 2012 17:31:06 GMT Frederik Heber [4dc309] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/SetShapeAction.cpp (added) * src/Actions/ShapeAction/SetShapeAction.def (added) * src/Actions/ShapeAction/SetShapeAction.hpp (added) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * tests/Python/AllActions/options.dat (modified) SetShapeAction added Wed, 14 Nov 2012 10:01:46 GMT Frederik Heber [69c733] * configure.ac (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * tests/Python/AllActions/options.dat (modified) Added second part to FragmentationAutomationAction that calculates ... Fri, 26 Oct 2012 13:11:18 GMT Frederik Heber [3a51bd] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/StretchBondAction.cpp (added) * src/Actions/MoleculeAction/StretchBondAction.def (added) * src/Actions/MoleculeAction/StretchBondAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/StretchBond/post/ethane.xyz (added) * tests/regression/Molecules/StretchBond/pre/ethane.xyz (added) * tests/regression/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added new StretchBondAction to stretch the bond within a molecule. ... Thu, 09 Aug 2012 12:51:10 GMT Michael Ankele [072f0e] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/WorldAction/OutputAsAction.cpp (moved) * src/Actions/WorldAction/OutputAsAction.def (moved) * src/Actions/WorldAction/OutputAsAction.hpp (moved) * tests/Python/AllActions/missing.dat (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * utils/Python/boxmaker.py.in (modified) Refactoring: renamed OutputAction -> OutputAsAction Wed, 11 Jul 2012 13:02:17 GMT Frederik Heber [bd81f9] * configure.ac (modified) * m4/ax_jobmarket.m4 (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/Atom/atom_observable.cpp (modified) * src/ControllerOptions_MPQCCommandJob.cpp (added) * src/ControllerOptions_MPQCCommandJob.hpp (added) * src/Fragmentation/MatrixContainer.cpp (modified) * src/Fragmentation/MatrixContainer.hpp (modified) * src/Jobs/MPQCCommandJob.cpp (added) * src/Jobs/MPQCCommandJob.hpp (added) * src/Jobs/MPQCCommandJob_MPQCData.cpp (added) * src/Jobs/MPQCCommandJob_MPQCData.hpp (added) * src/Jobs/Makefile.am (added) * src/Jobs/unittests/MPQCCommandJobUnitTest.cpp (added) * src/Jobs/unittests/MPQCCommandJobUnitTest.hpp (added) * src/Jobs/unittests/MPQCDataUnitTest.cpp (added) * src/Jobs/unittests/MPQCDataUnitTest.hpp (added) * src/Jobs/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/Server.cpp (added) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (added) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (added) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Query/FilesQuery.cpp (added) * src/UIElements/TextUI/Query/FileTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FilesTextQuery.cpp (added) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/controller.cpp (added) * src/controller_AddOn_MPQCCommandJob.cpp (added) * src/controller_MPQCCommandJob.cpp (added) * src/controller_MPQCCommandJob.hpp (added) * src/poolworker.cpp (added) * src/unittests/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/Fragmentations/Makefile.am (modified) * tests/JobMarket/Makefile.am (added) * tests/JobMarket/atlocal.in (added) * tests/JobMarket/molecuilder.in (added) * tests/JobMarket/mpqc.cpp (added) * tests/JobMarket/pre/BondFragment00.in (added) * tests/JobMarket/pre/BondFragment00.out (added) * tests/JobMarket/pre/BondFragment01.out (added) * tests/JobMarket/pre/BondFragment02.out (added) * tests/JobMarket/pre/BondFragment03.out (added) * tests/JobMarket/pre/BondFragment04.out (added) * tests/JobMarket/pre/BondFragment05.out (added) * tests/JobMarket/pre/BondFragment06.out (added) * tests/JobMarket/pre/BondFragmentAdjacency.dat (added) * tests/JobMarket/pre/BondFragmentForces-Factors.dat (added) * tests/JobMarket/pre/BondFragmentKeySets.dat (added) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (added) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (added) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (added) * tests/JobMarket/testsuite-jobmarket.at (added) * tests/JobMarket/testsuite.at (added) * tests/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/Python/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Merge branch 'Candidate_v1.3.0' into stable Conflicts: ... Fri, 06 Jul 2012 10:18:48 GMT Frederik Heber [edecba] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-molecuilderrun.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Added Action to use the JobMarket for FragmentationAutomation. - ... Mon, 18 Jun 2012 10:53:30 GMT Frederik Heber [ca331c] * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.def (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/output.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/post/undo.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (added) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/post/water-neighbors.data (added) * tests/regression/Parser/testsuite-parser.at (modified) Added Undo/Redo capability to SetTremoloAtomdataAction. - ... Fri, 06 Apr 2012 11:45:30 GMT Frederik Heber [531f27] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (added) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.def (added) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.hpp (added) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Exttypes/post/test-right.exttypes (added) * tests/regression/Parser/Tremolo-Exttypes/post/test-wrong.exttypes (added) * tests/regression/Parser/Tremolo-Exttypes/pre/test.xyz (added) * tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added SaveSelectedAtomsAsExtTypesAction that creates a tremolo- ... Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [cb7676] * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) * tests/Python/AllActions/options.dat (modified) FillSphericalSurface now works on selected molecule and requires an ... Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [2db053] * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (added) * src/Actions/FillAction/FillSphericalSurfaceAction.def (added) * src/Actions/FillAction/FillSphericalSurfaceAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) Added action to fill selected atoms on sphere surface. Tue, 03 Apr 2012 07:55:43 GMT Frederik Heber [61c364] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (added) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.def (added) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.def (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.hpp (added) * src/Descriptors/AtomOrderDescriptor.cpp (added) * src/Descriptors/AtomOrderDescriptor.hpp (added) * src/Descriptors/AtomOrderDescriptor_impl.hpp (added) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.hpp (modified) * src/Makefile.am (modified) * src/World.hpp (modified) * tests/Python/AllActions/moltest.py (modified) * tests/Python/AllActions/moltest_check.py (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AtomByOrder/post/empty.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (added) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Added AtomOrderDescription along with SelectionAtomByOrder. - added ... Fri, 30 Mar 2012 09:18:25 GMT Frederik Heber [345eda] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) * tests/Python/AllActions/options.dat (modified) Enhanced FillRegularGridAction to avoid tesselated surfaces. - ... Fri, 30 Mar 2012 09:18:17 GMT Frederik Heber [a88452] * src/Actions/FillAction/FillRegularGridAction.cpp (added) * src/Actions/FillAction/FillRegularGridAction.def (added) * src/Actions/FillAction/FillRegularGridAction.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/Makefile.am (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * tests/Python/AllActions/options.dat (modified) Added new Action subfolder, menu, and CommandLine options map, and ... Wed, 22 Feb 2012 11:28:42 GMT Frederik Heber [c52e08] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.cpp (added) * src/Actions/WorldAction/SetBoundaryConditionsAction.def (added) * src/Actions/WorldAction/SetBoundaryConditionsAction.hpp (added) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/Box_BoundaryConditions.cpp (modified) * src/Box_BoundaryConditions.hpp (modified) * src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (added) * tests/regression/Domain/testsuite-domain.at (modified) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/water-bounced.xyz (added) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/water-wrapped.xyz (added) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/water.xyz (added) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (added) * tests/regression/Graph/testsuite-graph.at (modified) * tests/regression/Makefile.am (modified) Added new action SetBoundaryConditionsAction. - Added new ... Wed, 28 Dec 2011 15:24:57 GMT Frederik Heber [c015b3] * configure.ac (modified) * src/Actions/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * tests/Makefile.am (modified) * tests/Python/AllActions/getPossibleOptions.sh (moved) * tests/Python/AllActions/listcmds.py (moved) * tests/Python/AllActions/missing.dat (moved) * tests/Python/AllActions/moltest.py (moved) * tests/Python/AllActions/moltest_check.py (moved) * tests/Python/AllActions/options.dat (moved) * tests/Python/AllActions/testsuite-python-allactions.at (added) * tests/Python/AllActions/testsuite-python-options_dat.at (added) * tests/Python/BoxMaker/post/out.data (moved) * tests/Python/BoxMaker/post/out.xyz (moved) * tests/Python/BoxMaker/pre/argon.data (moved) * tests/Python/BoxMaker/pre/argon.potentials (moved) * tests/Python/BoxMaker/pre/argon.tremolo (moved) * tests/Python/BoxMaker/testsuite-python-boxmaker.at (added) * tests/Python/CommandHelp/testsuite-python-commandhelp.at (moved) * tests/Python/Makefile.am (added) * tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (moved) * tests/Python/atlocal.in (added) * tests/Python/run.in (moved) * tests/Python/testsuite.at (added) * tests/regression/Makefile.am (modified) * tests/regression/Python/AllActions/testsuite-python-allactions.at (deleted) * tests/regression/Python/AllActions/testsuite-python-options_dat.at (deleted) * tests/regression/Python/BoxMaker/testsuite-python-boxmaker.at (deleted) * tests/regression/Python/testsuite-python.at (deleted) * tests/regression/testsuite.at (modified) * utils/Makefile.am (modified) Added enable-switches for Qt-based GUI and python module and scripts. ...