# # ChangeLog for tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at # # Generated by Trac 1.4.4 # Jan 12, 2025, 12:48:57 AM 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, 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 10:15:38 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 ...