# # ChangeLog for tests/regression/Parser # # Generated by Trac 1.4.4 # Jan 15, 2025, 8:25:34 AM Mon, 15 Sep 2014 21:46:01 GMT Frederik Heber [7e1a88] * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) MEMFIX: Thrown ParserException causes mem leak in LoadAction - also ... Wed, 12 Jun 2013 10:11:59 GMT Frederik Heber [5aaa43] * src/Actions/ActionRegistry.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/ParseFragmentJobsAction.cpp (modified) * src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DestroyAdjacencyAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/GraphAction/UpdateMoleculesAction.cpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/Atom/AtomObserver.cpp (modified) * src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified) * src/Atom/atom.cpp (modified) * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_observable.cpp (modified) * src/Atom/unittests/AtomObserverUnitTest.cpp (modified) * src/Bond/BondInfo.cpp (modified) * src/Bond/bond.cpp (modified) * src/Bond/bond_observable.cpp (modified) * src/Box.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/BondsPerShortestPath.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/HydrogenPool.cpp (modified) * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * src/Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (modified) * src/Fragmentation/ForceMatrix.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Homology/HomologyGraph.cpp (modified) * src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.cpp (modified) * src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.cpp (modified) * src/Fragmentation/Summation/SetValues/Eigenvalues.cpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.cpp (modified) * src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) * src/Fragmentation/Summation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/parseKeySetFile.cpp (modified) * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/TrainingData.cpp (modified) * src/Graph/BondGraph.cpp (modified) * src/Graph/BuildInducedSubgraph.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Graph/unittests/AdjacencyListUnitTest.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/LinkedCell/LinkedCell_Controller.cpp (modified) * src/LinkedCell/unittests/stubs/AtomObserverStub.cpp (modified) * src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) * src/LinkedCell/unittests/stubs/WorldTimeStub.cpp (modified) * src/Parameters/Validators/Specific/PotentialTypeValidator.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser_helper.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/Psi3Parser.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/XyzParser.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserPcpUnitTest.cpp (modified) * src/Parser/unittests/ParserPdbUnitTest.cpp (modified) * src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/Parser/unittests/ParserXmlUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/ShapeOps.cpp (modified) * src/Shapes/ShapeRegistry.cpp (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/boundary.cpp (modified) * src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/AtomsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/BooleanCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/DoubleCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/DoublesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/FileCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/IntCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/IntsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculeCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/RandomNumberDistribution_ParametersCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/RealSpaceMatrixCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/StringCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/StringsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/Query/FileQtQuery.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/World.cpp (modified) * src/WorldTime.cpp (modified) * src/cleanUp.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/molecule.cpp (modified) * src/molecule_graph.cpp (modified) * src/unittests/stubs/WorldStub.cpp (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) * tests/regression/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at (modified) * tests/regression/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at (modified) * tests/regression/Graph/testsuite-graph.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/testsuite.at (modified) FIX: Fixed new copyright line since start of 2013 in CodeChecks test. ... Wed, 17 Apr 2013 18:55:54 GMT Frederik Heber [30f2815] * src/Parser/MpqcParser.cpp (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n.in (added) * tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (added) * tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) MpqcParser now also understands "_n_ atoms geometry" lines. - ... Mon, 18 Mar 2013 14:46:12 GMT Frederik Heber [d5b90b] * src/Parser/XyzParser.cpp (modified) * src/Parser/XyzParser.hpp (modified) * tests/regression/Parser/Xyz/post/HugeCoordinates.xyz (added) * tests/regression/Parser/Xyz/pre/HugeCoordinates.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) FIX: XyzParser had lacking precision beyond coordinates of 100000. ... Fri, 14 Dec 2012 14:29:34 GMT Frederik Heber [7ace68] * src/Parser/Psi3Parser.cpp (modified) * src/Parser/Psi3Parser.hpp (modified) * src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) * tests/regression/Parser/Psi3/pre/testtwocon.psi (modified) * tests/regression/Parser/Psi3/pre/testuhf.psi (modified) Added multiplicity guesser for Psi3Parser's UHF. - TESTFIX: changed ... Fri, 14 Dec 2012 13:02:50 GMT Frederik Heber [05e2ed] * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo/pre/bio.data (added) * tests/regression/Parser/Tremolo/pre/bio.potentials (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-improper.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: TremoloParser did not load/save imprData or torsion correctly. ... Fri, 14 Dec 2012 13:02:50 GMT Frederik Heber [67ab71] * src/Parser/TremoloParser.cpp (modified) * tests/regression/Parser/Tremolo-Potentials/post/test.data (modified) * tests/regression/Parser/Tremolo/post/test.data (modified) * tests/regression/Parser/Tremolo/post/test_xyz.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) FIX: default's resSeq in TremoloParser written inconsistently. - ... Fri, 14 Dec 2012 13:02:14 GMT Frederik Heber [0d97b4] * tests/regression/Analysis/CalculateBoundingBox/testsuite-analysis-calculate-bounding-box.at (modified) * tests/regression/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at (modified) * tests/regression/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at (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/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (modified) * tests/regression/Domain/testsuite-domain.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Graph/testsuite-graph.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (modified) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) * tests/regression/Options/testsuite-options.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (modified) * tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.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-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-various.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/RandomNumbers/testsuite-randomnumbers.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (modified) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) * tests/regression/Selection/testsuite-selection.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) * tests/regression/Tesselation/testsuite-tesselation.at (modified) * tests/regression/testsuite.at (modified) FIX: Disclaimer appeared twice in each testsuite. Second time removed. Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [6253ed] * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-date_in_dox.at (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/CodeChecks/testsuite-header-dist.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) * tests/CodeChecks/testsuite.at (modified) * tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at (modified) * 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tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at (modified) * 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tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at (modified) * 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tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (modified) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (modified) * tests/JobMarket/testsuite-jobmarket.at (modified) * tests/JobMarket/testsuite.at (modified) * tests/Python/AllActions/testsuite-python-allactions.at (modified) * tests/Python/AllActions/testsuite-python-options_dat.at (modified) * tests/Python/BoxMaker/testsuite-python-boxmaker.at (modified) * tests/Python/CommandHelp/testsuite-python-commandhelp.at (modified) * tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (modified) * tests/Python/testsuite.at (modified) * tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * 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tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (modified) * tests/regression/Domain/testsuite-domain.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * 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* tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (modified) * tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.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-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-various.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/RandomNumbers/testsuite-randomnumbers.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (modified) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) * tests/regression/Selection/testsuite-selection.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) * tests/regression/Tesselation/testsuite-tesselation.at (modified) * tests/regression/testsuite.at (modified) FIX: Added license disclaimer to every testfile .at of the testsuite ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [e9dc19] * src/Parser/MpqcParser.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Parser/Mpqc/post/doublewater.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) FIX: MpqcParser now does not center the written set of atoms anymore. ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [e6e4a0] * src/Parser/TremoloParser.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.data (modified) * tests/regression/Parser/Tremolo-Potentials/post/test.data (modified) * tests/regression/Parser/Tremolo/post/test.data (modified) * tests/regression/Parser/Tremolo/pre/test.data (modified) FIX: TremoloParser did not treat key F properly in saveLine() and ... 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 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. - ... Mon, 18 Jun 2012 10:53:29 GMT Frederik Heber [5b0581] * src/Parser/TremoloParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo/post/output.data (added) * tests/regression/Parser/Tremolo/pre/water-neighbors.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: TremoloParser did not make usedFields unique when neighbors=4 ... Wed, 13 Jun 2012 17:39:28 GMT Frederik Heber [770ec6] * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/KeyValueValidator.cpp (added) * src/Parameters/Validators/Specific/KeyValueValidator.hpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at (added) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) KeyValueValidator implemented. - SetParserParameters now receives ... Wed, 13 Jun 2012 17:39:13 GMT Frederik Heber [23958d] * src/Actions/AnalysisAction/CalculateBoundingBoxAction.def (modified) * src/Actions/AnalysisAction/CalculateCellVolumeAction.def (modified) * src/Actions/AnalysisAction/CalculateMolarMassAction.def (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.def (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.def (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.def (modified) * src/Actions/AnalysisAction/PointCorrelationAction.def (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.def (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.def (modified) * src/Actions/AtomAction/AddAction.def (modified) * src/Actions/AtomAction/ChangeElementAction.def (modified) * src/Actions/AtomAction/RemoveAction.def (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.def (modified) * src/Actions/AtomAction/SaveSelectedAtomsAction.def (modified) * src/Actions/AtomAction/TranslateAction.def (modified) * src/Actions/CommandAction/BondLengthTableAction.def (modified) * src/Actions/CommandAction/ElementDbAction.def (modified) * src/Actions/CommandAction/FastParsingAction.def (modified) * src/Actions/CommandAction/HelpAction.def (modified) * src/Actions/CommandAction/VerboseAction.def (modified) * src/Actions/CommandAction/VersionAction.def (modified) * src/Actions/CommandAction/WarrantyAction.def (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Actions/GraphAction/CreateAdjacencyAction.def (modified) * src/Actions/GraphAction/DepthFirstSearchAction.def (modified) * src/Actions/GraphAction/SubgraphDissectionAction.def (modified) * src/Actions/MoleculeAction/BondFileAction.def (modified) * src/Actions/MoleculeAction/ChangeNameAction.def (modified) * src/Actions/MoleculeAction/CopyAction.def (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (modified) * src/Actions/MoleculeAction/LoadAction.def (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.def (modified) * src/Actions/MoleculeAction/SaveBondsAction.def (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.def (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.def (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.def (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.def (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.def (modified) * src/Actions/ParserAction/SetOutputFormatsAction.def (modified) * src/Actions/ParserAction/SetParserParametersAction.def (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.def (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.def (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.def (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.def (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.def (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.def (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.def (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.def (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.def (modified) * src/Actions/WorldAction/BoundInBoxAction.def (modified) * src/Actions/WorldAction/CenterInBoxAction.def (modified) * src/Actions/WorldAction/CenterOnEdgeAction.def (modified) * src/Actions/WorldAction/ChangeBoxAction.def (modified) * src/Actions/WorldAction/InputAction.def (modified) * src/Actions/WorldAction/OutputAction.def (modified) * src/Actions/WorldAction/RepeatBoxAction.def (modified) * src/Actions/WorldAction/ScaleBoxAction.def (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified) * src/Actions/WorldAction/SetDefaultNameAction.def (modified) * src/Actions/WorldAction/SetWorldTimeAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/GenericValidators.hpp (added) * src/Parameters/Validators/Specific/ActionNameValidator.hpp (added) * src/Parameters/Validators/Specific/AtomDataValidator.hpp (added) * src/Parameters/Validators/Specific/AtomIdValidator.hpp (added) * src/Parameters/Validators/Specific/BoxConditionValidator.hpp (added) * src/Parameters/Validators/Specific/BoxLengthValidator.hpp (modified) * src/Parameters/Validators/Specific/BoxVectorValidator.hpp (added) * src/Parameters/Validators/Specific/FilePresentValidator.hpp (modified) * src/Parameters/Validators/Specific/FileSuffixValidator.hpp (added) * src/Parameters/Validators/Specific/FormulaValidator.hpp (added) * src/Parameters/Validators/Specific/KeyValueValidator.hpp (added) * src/Parameters/Validators/Specific/MoleculeIdValidator.hpp (added) * src/Parameters/Validators/Specific/ParserFileValidator.hpp (added) * src/Parameters/Validators/Specific/ParserTypeValidator.hpp (added) * src/Parameters/Validators/Specific/RandomNumberValidators.hpp (added) * src/Parameters/Validators/Specific/RealSpaceMatrixInvertibleValidator.hpp (added) * src/Parameters/Validators/Specific/RealSpaceMatrixSymmetricValidator.hpp (added) * src/Parameters/Validators/Specific/RotationAngleValidator.hpp (added) * src/Parameters/Validators/Specific/TimeStepPresentValidator.hpp (added) * src/Parameters/Validators/Specific/VectorPositiveComponentsValidator.hpp (added) * src/Parameters/Validators/Specific/VectorZeroOneComponentsValidator.hpp (added) * src/Parameters/Validators/UniqueValidator.hpp (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) HUGE: All .def files now contain a useful paramvalids line. - many ... 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- ... Thu, 05 Apr 2012 15:56:03 GMT Frederik Heber [259887] * src/Parser/XyzParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-various.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: XyzParser stumbled over empty comment line. - FormatParser< ... Tue, 03 Apr 2012 07:58:43 GMT Frederik Heber [ccb487] * src/Parser/TremoloParser.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * tests/regression/Domain/RepeatBox/post/ec.data (modified) * tests/regression/Domain/RepeatBox/pre/ec.data (modified) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/Copy/post/tensid-undo.data (modified) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Molecules/Copy/pre/tensid.data (modified) * tests/regression/Molecules/CreateMicelle/post/tensid.data (modified) * tests/regression/Molecules/CreateMicelle/pre/tensid.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (modified) TremoloParser now always writes current domain as "# Box ..." into ... Wed, 22 Feb 2012 11:27:55 GMT Frederik Heber [3dfd9c] * src/Parser/PdbParser.cpp (modified) * tests/regression/Parser/Pdb/post/tensid.pdb (added) * tests/regression/Parser/Pdb/pre/tensid.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at (modified) BUGFIX: PdbParser stumbles over CONECT because it reads space- ... Fri, 06 Jan 2012 14:02:08 GMT Frederik Heber [c0e28c] * src/Parser/FormatParser_common.cpp (modified) * src/Parser/FormatParser_common.hpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserPdbUnitTest.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc/post/doublewater.in (added) * tests/regression/Parser/Mpqc/pre/water.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (added) * tests/regression/Parser/Pcp/post/doubletest.conf (added) * tests/regression/Parser/Pcp/post/doublewater.conf (added) * tests/regression/Parser/Pcp/pre/water.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (added) * tests/regression/Parser/Pdb/post/doublewater.pdb (added) * tests/regression/Parser/Pdb/pre/water.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (added) * tests/regression/Parser/Psi3/post/doublewater.psi (added) * tests/regression/Parser/Psi3/pre/water.psi (added) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (added) * tests/regression/Parser/Tremolo/post/doublewater.data (added) * tests/regression/Parser/Tremolo/pre/water.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (added) * tests/regression/Parser/Xyz/post/doublewater.xyz (added) * tests/regression/Parser/Xyz/pre/water.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: One could not load another pdb file due to local ids messing up. ... Mon, 31 Oct 2011 11:17:33 GMT Frederik Heber [13510b] * tests/regression/Makefile.am (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added regression test for setting Psi3Parser parameter reference. Mon, 31 Oct 2011 11:16:17 GMT Frederik Heber [41d023] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetMpqcParametersAction.cpp (deleted) * src/Actions/ParserAction/SetParserParametersAction.cpp (added) * src/Actions/ParserAction/SetParserParametersAction.def (moved) * src/Actions/ParserAction/SetParserParametersAction.hpp (moved) * src/Parser/FormatParser_Parameters.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (moved) * tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz (moved) * tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (moved) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (moved) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (moved) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (moved) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (moved) * tests/regression/Parser/SetParameters/Psi3/pre/test.xyz (added) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Renamed SetMpqcParametersAction to SetParserParametersAction and ... Tue, 18 Oct 2011 08:32:28 GMT Frederik Heber [752bb4] * src/Parser/Psi3Parser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Psi3/post/empty.psi (added) * tests/regression/Parser/Psi3/post/test.psi (added) * tests/regression/Parser/Psi3/pre/empty.psi (added) * tests/regression/Parser/Psi3/pre/test.xyz (added) * tests/regression/Parser/Psi3/pre/testrhf.psi (added) * tests/regression/Parser/Psi3/pre/testrohf.psi (added) * tests/regression/Parser/Psi3/pre/testtwocon.psi (added) * tests/regression/Parser/Psi3/pre/testuhf.psi (added) * tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (added) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (added) * tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added regression test Parser/Psi3. - this is heavily inspired from ... Wed, 12 Oct 2011 14:10:56 GMT Frederik Heber [c8b17b] * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) DISTCHECKFIX: Added missing chmod u+w were appropriate. - This is ... Mon, 10 Oct 2011 16:58:17 GMT Frederik Heber [78d5b2] * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.def (modified) * tests/regression/Parser/Mpqc/post/empty.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) Added Undo/Redo capability to LoadAction. - Added cloning of ... Mon, 10 Oct 2011 14:27:06 GMT Frederik Heber [aa8cc2] * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Pcp/post/empty.conf (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pdb/post/empty.pdb (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Xyz/post/empty.xyz (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) TESTFIX: Regression tests for Parser load now correctly compares the ... Mon, 10 Oct 2011 14:27:05 GMT Frederik Heber [e611dc] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (modified) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.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-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) FIX: AT_KEYWORDS requires _space_-separated list of keywords. Fri, 07 Oct 2011 10:22:14 GMT Frederik Heber [35bf6b] * src/Parser/MpqcParser_Parameters.cpp (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) TESTFIX: Parser/Mpqc-SetParameters/set-theory working. - removed ... Thu, 06 Oct 2011 15:06:17 GMT Frederik Heber [5fa2ba] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Pdb/post/testosterone.pdb (added) * tests/regression/Parser/Pdb/pre/testosterone.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Enhanced PdbParser to read ill-formed pdbs. - conect entries may ... Thu, 06 Oct 2011 09:15:04 GMT Frederik Heber [81c980b] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (added) * src/Actions/ParserAction/SetTremoloAtomdataAction.def (added) * src/Actions/ParserAction/SetTremoloAtomdataAction.hpp (added) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added new action to set the ATOMDATA in tremolo's .data output file. ... Thu, 06 Oct 2011 07:17:19 GMT Frederik Heber [8b8a5b] * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) FIX: Parser/Mpqc-SetParameters and redo/undo are working. - also ... Thu, 06 Oct 2011 07:11:55 GMT Frederik Heber [473237] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb (added) * tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) FIX: PdbParser - CONECTs with full 80 chars were not parsed ... Thu, 06 Oct 2011 07:10:04 GMT Frederik Heber [8990879] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Pdb/post/Symbol_CapitalLetters.pdb (added) * tests/regression/Parser/Pdb/pre/Symbol_CapitalLetters.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: PdbParser - symbol is now parsed and written in capital letters. ... Wed, 05 Oct 2011 09:16:10 GMT Frederik Heber [7db9bd] * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order1.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order2.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order3.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order4.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order5.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order6.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order1.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order2.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order3.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order4.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order5.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order6.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order1.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order2.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order3.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order4.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order5.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order6.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order1.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order2.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order3.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order4.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order5.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order6.at (modified) * tests/Fragmentations/proline/testsuite-proline-order1.at (modified) * tests/Fragmentations/proline/testsuite-proline-order2.at (modified) * tests/Fragmentations/proline/testsuite-proline-order3.at (modified) * tests/Fragmentations/proline/testsuite-proline-order4.at (modified) * tests/Fragmentations/proline/testsuite-proline-order5.at (modified) * tests/Fragmentations/proline/testsuite-proline-order6.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order1.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order2.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order3.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order4.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order5.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order6.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at (modified) * tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/benzene/testsuite-benzene.at (modified) * tests/Tesselations/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/glucose/testsuite-glucose.at (modified) * tests/Tesselations/heptan/testsuite-heptan.at (modified) * tests/Tesselations/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/proline/testsuite-proline.at (modified) * tests/Tesselations/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at 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tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.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-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) DISTCHECKFIX: Replaced AUTOTEST_PATH by real path (e.g. ... Thu, 22 Sep 2011 12:50:41 GMT Frederik Heber [718542] * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.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) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/post/test-undo.conf (added) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (modified) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at 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tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) Filled action's token as keyword in each test. - also all keywords ... Wed, 21 Sep 2011 20:40:54 GMT Frederik Heber [520f93] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (moved) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (moved) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (moved) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (deleted) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (moved) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Split testsuite*.at files in regressions/Parser. - one test per ... Wed, 21 Sep 2011 20:04:30 GMT Frederik Heber [e69c87] * src/Actions/Action.cpp (modified) * src/Actions/ActionExceptions.hpp (added) * src/Actions/ActionHistory.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/boundary.cpp (modified) * src/builder_init.cpp (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/pre/test.xyz (moved) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (moved) * tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/pre/test.xyz (moved) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (moved) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (deleted) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (added) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (added) * tests/regression/Molecules/Copy/post/tensid-undo.data (added) * tests/regression/Molecules/Copy/post/test-undo.xyz (added) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/Translation-Periodic/post/test-undo.conf (added) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/post/test-undo.conf (added) * tests/regression/Molecules/Translation/post/test2-undo.conf (added) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/post/empty.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/post/empty.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo/post/empty.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/post/empty.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) Splitted off Undo and Redo parts into own tests (3-step rule). - ... Wed, 27 Apr 2011 09:16:03 GMT Frederik Heber [caeeb8] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/post/test-undo.xyz (added) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Selection/Atoms/AtomById/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) Changes to regression tests: replaced all $file in ".../post/$file" ... Wed, 27 Apr 2011 08:59:00 GMT Frederik Heber [23b0c2] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz (added) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/post/empty.xyz (deleted) * tests/regression/Filling/FillWithMolecule/post/propane.xyz (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Fragmentation/testsuite-fragmentation-2nd-order.at (deleted) * tests/regression/Fragmentation/testsuite-fragmentation-config-check.at (deleted) * tests/regression/Fragmentation/testsuite-fragmentation-maxorder.at (deleted) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) * tests/regression/Selection/Atoms/AllAtoms/post/box.xyz (added) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz (added) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) Restructured test*.at files: 3-step-rule. - three-step rule: setup, ... Mon, 18 Apr 2011 15:00:06 GMT Frederik Heber [7a1dd0] * src/Parser/PcpParser.cpp (modified) * src/config.cpp (modified) * tests/regression/Parser/Mpqc/pre/empty.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/pre/empty.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/pre/empty.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo/pre/empty.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/pre/empty.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) Added regression tests on parsing present but empty files. - every ... Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [305e7e] * src/Parser/TremoloAtomInfoContainer.cpp (modified) * src/Parser/TremoloAtomInfoContainer.hpp (modified) * src/Parser/TremoloKey.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.data (modified) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (modified) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Molecules/Copy/pre/tensid.data (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (modified) * tests/regression/Parser/Tremolo-Potentials/post/test.data (modified) * tests/regression/Parser/Tremolo-Potentials/pre/argon.data (modified) * tests/regression/Parser/Tremolo/post/argon.data (modified) * tests/regression/Parser/Tremolo/post/test.data (modified) * tests/regression/Parser/Tremolo/pre/argon.data (modified) * tests/regression/Parser/Tremolo/pre/test.data (modified) FIX: Type is actually spelled type with TREMOLO. - corrected in ... Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [4217e7] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (added) * tests/regression/Parser/Tremolo-Potentials/post/test.data (added) * tests/regression/Parser/Tremolo-Potentials/pre/argon.data (added) * tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials (added) * tests/regression/Parser/Tremolo-Potentials/pre/test.xyz (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added regression test on --parse-tremolo-potentials. Tue, 01 Mar 2011 10:16:37 GMT Frederik Heber [0180d6] * src/Parser/XyzParser.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.hpp (modified) * tests/regression/Parser/Xyz/post/testmulti.xyz (added) * tests/regression/Parser/Xyz/pre/testmulti.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) Enhanced XyzParser to load and save multiple time steps. - Extended ... Thu, 24 Feb 2011 20:22:51 GMT Frederik Heber [c6aeb1] * tests/regression/Parser/Pdb/post/test_conect.pdb (added) * tests/regression/Parser/Pdb/pre/test_conect.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) Added regression test for Parser/Pdb for PDB files with CONECT entries. Thu, 24 Feb 2011 19:55:15 GMT Frederik Heber [9dba5f] * src/Parser/PdbAtomInfoContainer.cpp (modified) * src/Parser/PdbAtomInfoContainer.hpp (modified) * src/Parser/PdbKey.hpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) * tests/regression/Parser/Pdb/post/testmulti.pdb (added) * tests/regression/Parser/Pdb/post/testmulti2.pdb (added) * tests/regression/Parser/Pdb/pre/testmulti.pdb (added) * tests/regression/Parser/Pdb/pre/testmulti2.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) PdbParser can now load and save multiple time steps. - WARNING: ... Thu, 24 Feb 2011 19:48:13 GMT Frederik Heber [fcac72] * src/Parser/PcpParser.cpp (modified) * src/config.cpp (modified) * tests/regression/Parser/Pcp/post/testmulti.conf (added) * tests/regression/Parser/Pcp/pre/testmulti.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) Added multiple time steps to PcpParser::OutputAtoms(). - removed ... Mon, 07 Feb 2011 10:45:43 GMT Frederik Heber [4cbca0] * src/Parser/MpqcParser.cpp (modified) * tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in (added) * tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (added) * tests/regression/Parser/Mpqc/post/testCLKS.in (added) * tests/regression/Parser/Mpqc/post/testMBPT2.in (moved) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (added) * tests/regression/Parser/Mpqc/pre/testCLHF.in (added) * tests/regression/Parser/Mpqc/pre/testCLKS.in (added) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (added) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) Implemented full MpqcParser::load(). - regression tests for four ... Mon, 07 Feb 2011 10:43:50 GMT Frederik Heber [963321a] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetGaussianBasisAction.cpp (deleted) * src/Actions/ParserAction/SetMpqcParametersAction.cpp (added) * src/Actions/ParserAction/SetMpqcParametersAction.def (moved) * src/Actions/ParserAction/SetMpqcParametersAction.hpp (moved) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (deleted) * tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Converted SetGaussianBasisAction into SetMpqcParametersAction. - ... Mon, 07 Feb 2011 10:43:35 GMT Frederik Heber [61d69a4] * src/Parser/Makefile.am (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/MpqcParser_Parameters.cpp (added) * src/Parser/MpqcParser_Parameters.hpp (added) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.hpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) Added MpqcParser_Parameter class to MpqcParser. - contains all ... Mon, 07 Feb 2011 10:27:18 GMT Frederik Heber [bb74ba] * 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/test.in (modified) * tests/regression/Parser/Mpqc/pre/test.in (modified) MpqcParser now writes correct MP2 configuration. - while the ... Mon, 07 Feb 2011 10:15:38 GMT Frederik Heber [f2230e] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (moved) * tests/regression/Parser/Mpqc/post/test.in (moved) * tests/regression/Parser/Mpqc/pre/test.in (added) * tests/regression/Parser/Mpqc/pre/test.xyz (moved) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (added) * tests/regression/Parser/Pcp/post/test.conf (moved) * tests/regression/Parser/Pcp/pre/test.conf (moved) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (added) * tests/regression/Parser/Pdb/post/test.pdb (moved) * tests/regression/Parser/Pdb/pre/test.pdb (moved) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (added) * tests/regression/Parser/Tremolo/post/argon.data (added) * tests/regression/Parser/Tremolo/post/test.data (added) * tests/regression/Parser/Tremolo/pre/argon.data (added) * tests/regression/Parser/Tremolo/pre/test.data (added) * tests/regression/Parser/Tremolo/pre/test.xyz (moved) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (added) * tests/regression/Parser/Xyz/post/test.xyz (added) * tests/regression/Parser/Xyz/pre/test.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (added) * tests/regression/Parser/testsuite-parser.at (added) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Parser. - specifics ...