# # ChangeLog for tests/Makefile.am # # Generated by Trac 1.4.4 # Jan 11, 2025, 11:42:47 AM Thu, 02 Mar 2017 12:26:24 GMT Frederik Heber [83fa5c] * configure.ac (modified) * tests/Makefile.am (modified) * tests/integration/Makefile.am (added) * tests/integration/pre/ethane.pdb (added) * tests/integration/testsuite-integration-mpqc-jobs.at (added) * tests/integration/testsuite-integration.at (added) * tests/integration/testsuite.at (added) Added integration tests folder testing on full integration with ... Thu, 02 Mar 2017 07:40:07 GMT Frederik Heber [4464ef] * Makefile.am (modified) * configure.ac (modified) * tests/Examples/Makefile.am (added) * tests/Examples/Simple/pre/water.pdb (added) * tests/Examples/Simple/testsuite-examples-simple-h2o.at (added) * tests/Examples/testsuite-examples.at (added) * tests/Examples/testsuite.at (added) * tests/Makefile.am (modified) Added Examples tests that integrate the full fragment automation ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [dd6c07] * tests/GuiChecks/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (added) * tests/GuiChecks/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (added) * tests/GuiChecks/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (added) * tests/GuiChecks/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (added) * tests/GuiChecks/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (added) * tests/GuiChecks/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (added) * tests/GuiChecks/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (added) * tests/GuiChecks/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (added) * tests/GuiChecks/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (added) * tests/GuiChecks/Analysis/testsuite-analysis.at (added) * tests/GuiChecks/Atoms/Add/testsuite-atoms-add.at (added) * tests/GuiChecks/Atoms/ChangeElement/testsuite-atoms-change-element.at (added) * tests/GuiChecks/Atoms/Mirror/testsuite-atoms-mirror.at (added) * tests/GuiChecks/Atoms/Remove/testsuite-atoms-remove.at (added) * tests/GuiChecks/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (added) * tests/GuiChecks/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (added) * tests/GuiChecks/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (added) * tests/GuiChecks/Atoms/Translation/testsuite-atoms-translation.at (added) * tests/GuiChecks/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added) * tests/GuiChecks/Atoms/testsuite-atoms.at (added) * tests/GuiChecks/Bond/Add/testsuite-bond-add.at (added) * tests/GuiChecks/Bond/Add/testsuite-bond-add_multiple.at (added) * tests/GuiChecks/Bond/Remove/testsuite-bond-remove.at (added) * tests/GuiChecks/Bond/Remove/testsuite-bond-remove_multiple.at (added) * tests/GuiChecks/Bond/testsuite-bond.at (added) * tests/GuiChecks/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (added) * tests/GuiChecks/Domain/BoundInBox/testsuite-domain-bound-in-box.at (added) * tests/GuiChecks/Domain/CenterInBox/testsuite-domain-center-in-box.at (added) * tests/GuiChecks/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (added) * tests/GuiChecks/Domain/ChangeBox/testsuite-domain-change-box.at (added) * tests/GuiChecks/Domain/RepeatBox/testsuite-domain-repeat-box.at (added) * tests/GuiChecks/Domain/ScaleBox/testsuite-domain-scale-box.at (added) * tests/GuiChecks/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (added) * tests/GuiChecks/Domain/testsuite-domain.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cube.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cylinder.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-everywhere.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-nowhere.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-sphere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cube.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-everywhere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-nowhere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-sphere.at (added) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (added) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid.at (added) * tests/GuiChecks/Filling/SuspendInWater/testsuite-suspend-in-water.at (added) * tests/GuiChecks/Filling/testsuite-filling.at (added) * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (added) * tests/GuiChecks/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (added) * tests/GuiChecks/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (added) * tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (added) * tests/GuiChecks/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (added) * tests/GuiChecks/Fragmentation/testsuite-fragmentation.at (added) * tests/GuiChecks/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at (added) * tests/GuiChecks/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (added) * tests/GuiChecks/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at (added) * tests/GuiChecks/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (added) * tests/GuiChecks/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (added) * tests/GuiChecks/Graph/testsuite-graph.at (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (added) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (added) * tests/GuiChecks/Molecules/ChangeBondAngle/testsuite-molecules-change-bond-angle.at (added) * tests/GuiChecks/Molecules/Copy/testsuite-molecules-copy-molecule.at (added) * tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added) * tests/GuiChecks/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (added) * tests/GuiChecks/Molecules/Remove/testsuite-molecules-remove.at (added) * tests/GuiChecks/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (added) * tests/GuiChecks/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (added) * tests/GuiChecks/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (added) * tests/GuiChecks/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (added) * tests/GuiChecks/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (added) * tests/GuiChecks/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (added) * tests/GuiChecks/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (added) * tests/GuiChecks/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (added) * tests/GuiChecks/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (added) * tests/GuiChecks/Molecules/Translation/testsuite-molecules-translation.at (added) * tests/GuiChecks/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (added) * tests/GuiChecks/Molecules/testsuite-molecules.at (added) * tests/GuiChecks/Options/BondLengthTable/testsuite-options-bond-length-table.at (added) * tests/GuiChecks/Options/ElementsDb/testsuite-options-elements-db.at (added) * tests/GuiChecks/Options/FastParsing/testsuite-options-fast-parsing.at (added) * tests/GuiChecks/Options/Help/testsuite-options-help.at (added) * tests/GuiChecks/Options/SetDefaultName/testsuite-options-set-default-name.at (added) * tests/GuiChecks/Options/SetWorldTime/testsuite-options-set-world-time.at (added) * tests/GuiChecks/Options/Verbosity/testsuite-options-verbosity.at (added) * tests/GuiChecks/Options/Warranty/testsuite-options-warranty.at (added) * tests/GuiChecks/Options/testsuite-options.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-empty.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-load.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-save.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-empty.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-load.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-save.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-empty.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load-various.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-save.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-with-conects.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-empty.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-load.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-save.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (added) * tests/GuiChecks/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (added) * tests/GuiChecks/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (added) * tests/GuiChecks/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (added) * tests/GuiChecks/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (added) * tests/GuiChecks/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-empty.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-improper.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-load.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-save.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-empty.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load-various.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-save.at (added) * tests/GuiChecks/Parser/testsuite-parser.at (added) * tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (added) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (added) * tests/GuiChecks/Potential/testsuite-potential.at (added) * tests/GuiChecks/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (added) * tests/GuiChecks/RandomNumbers/Engine/testsuite-set-random-number-engine.at (added) * tests/GuiChecks/RandomNumbers/testsuite-randomnumbers.at (added) * tests/GuiChecks/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (added) * tests/GuiChecks/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (added) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (added) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (added) * tests/GuiChecks/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (added) * tests/GuiChecks/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (added) * tests/GuiChecks/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (added) * tests/GuiChecks/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (added) * tests/GuiChecks/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (added) * tests/GuiChecks/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (added) * tests/GuiChecks/Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at (added) * tests/GuiChecks/Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at (added) * tests/GuiChecks/Selection/Atoms/testsuite-selection-atoms.at (added) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (added) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (added) * tests/GuiChecks/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (added) * tests/GuiChecks/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (added) * tests/GuiChecks/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (added) * tests/GuiChecks/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (added) * tests/GuiChecks/Selection/Molecules/testsuite-selection-molecules.at (added) * tests/GuiChecks/Selection/testsuite-selection.at (added) * tests/GuiChecks/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (added) * tests/GuiChecks/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (added) * tests/GuiChecks/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (added) * tests/GuiChecks/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (added) * tests/GuiChecks/Tesselation/testsuite-tesselation.at (added) * tests/GuiChecks/testsuite.at (modified) * tests/Makefile.am (modified) Added all new guichecks regression tests generated from ... Thu, 11 Jun 2015 23:21:39 GMT Frederik Heber [0f0407] * Makefile.am (modified) * configure.ac (modified) * tests/GuiChecks/Makefile.am (added) * tests/GuiChecks/Testlauncher/pre/testscript.py (added) * tests/GuiChecks/Testlauncher/pre/testscript_multiple.py (added) * tests/GuiChecks/Testlauncher/testsuite-testlauncher-works.at (added) * tests/GuiChecks/atlocal.in (added) * tests/GuiChecks/molecuilder.in (added) * tests/GuiChecks/molecuilderguitest.in (added) * tests/GuiChecks/testsuite.at (added) * tests/Makefile.am (modified) Added testsuite "GuiChecks" with extra target guicheck. - this ... Thu, 14 Aug 2014 14:49:51 GMT Frederik Heber [8e2779] * Makefile.am (modified) * tests/Fragmentations/testsuite.at (modified) * tests/Makefile.am (modified) TESTFIX: Regression test series Calculations would not run in ... Mon, 14 Jul 2014 01:20:04 GMT Frederik Heber [abfc95] * Makefile.am (modified) * configure.ac (modified) * tests/Calculations/Makefile.am (added) * tests/Calculations/atlocal.in (added) * tests/Calculations/molecuilder.in (added) * tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (added) * tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (added) * tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (added) * tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (added) * tests/Calculations/testsuite-calculations-anthracene.at (added) * tests/Calculations/testsuite-calculations-benzene.at (added) * tests/Calculations/testsuite-calculations-cholesterol.at (added) * tests/Calculations/testsuite-calculations-coronene.at (added) * tests/Calculations/testsuite-calculations-cycloheptane.at (added) * tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (added) * tests/Calculations/testsuite-calculations-glucose.at (added) * tests/Calculations/testsuite-calculations-heptan.at (added) * tests/Calculations/testsuite-calculations-isoleucine.at (added) * tests/Calculations/testsuite-calculations-mpqc.at (added) * tests/Calculations/testsuite-calculations-naphthalene.at (added) * tests/Calculations/testsuite-calculations-neohexane.at (added) * tests/Calculations/testsuite-calculations-phenanthrene.at (added) * tests/Calculations/testsuite-calculations-proline.at (added) * tests/Calculations/testsuite-calculations-putrescine.at (added) * tests/Calculations/testsuite-calculations-tartaric_acid.at (added) * tests/Calculations/testsuite.at (added) * tests/Makefile.am (modified) Added test for mpqc and fragmentation calculations in target ... Mon, 12 Aug 2013 11:30:33 GMT Frederik Heber [24e19e] * configure.ac (modified) * tests/JobMarket/Makefile.am (modified) * tests/Makefile.am (modified) * tests/Python/Makefile.am (modified) FIX: Have configure.ac create tests/Python and JobMarket, otherwist ... Tue, 10 Jul 2012 15:41:00 GMT Frederik Heber [004d5c] * JobMarket/AUTHORS (deleted) * JobMarket/COPYING (deleted) * JobMarket/ChangeLog (deleted) * JobMarket/INSTALL (deleted) * JobMarket/JobMarket-debug.pc.in (deleted) * JobMarket/JobMarket.pc.in (deleted) * JobMarket/Makefile.am (deleted) * JobMarket/NEWS (deleted) * JobMarket/README (deleted) * JobMarket/bootstrap (deleted) * JobMarket/build-aux/README (deleted) * JobMarket/configure.ac (deleted) * JobMarket/configure.scan (deleted) * JobMarket/doc/Doxyfile (deleted) * JobMarket/doc/Makefile.am (deleted) * JobMarket/doc/am_doxygen_include.am (deleted) * JobMarket/libJobMarket_config.h.in (deleted) * JobMarket/m4 (deleted) * JobMarket/src/JobMarket/Connection.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommand.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Controller/FragmentController.cpp (deleted) * JobMarket/src/JobMarket/Controller/FragmentController.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_AddOn.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller_AddOn_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller_main.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_main.hpp (deleted) * JobMarket/src/JobMarket/ControllerChoices.hpp (deleted) * JobMarket/src/JobMarket/DefaultOptions.cpp (deleted) * JobMarket/src/JobMarket/DefaultOptions.hpp (deleted) * JobMarket/src/JobMarket/ExitflagContainer.hpp (deleted) * JobMarket/src/JobMarket/FragmentQueue.cpp (deleted) * JobMarket/src/JobMarket/FragmentQueue.hpp (deleted) * JobMarket/src/JobMarket/FragmentScheduler.cpp (deleted) * JobMarket/src/JobMarket/FragmentScheduler.hpp (deleted) * JobMarket/src/JobMarket/GlobalJobId.cpp (deleted) * JobMarket/src/JobMarket/GlobalJobId.hpp (deleted) * JobMarket/src/JobMarket/JobId.cpp (deleted) * JobMarket/src/JobMarket/JobId.hpp (deleted) * JobMarket/src/JobMarket/Jobs/FragmentJob.cpp (deleted) * JobMarket/src/JobMarket/Jobs/FragmentJob.hpp (deleted) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Listener.cpp (deleted) * JobMarket/src/JobMarket/Listener.hpp (deleted) * JobMarket/src/JobMarket/Makefile.am (deleted) * JobMarket/src/JobMarket/Operations/AsyncOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/AsyncOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Operation.hpp (deleted) * JobMarket/src/JobMarket/Operations/OperationQueue.cpp (deleted) * JobMarket/src/JobMarket/Operations/OperationQueue.hpp (deleted) * JobMarket/src/JobMarket/Operations/OperationRegistry.cpp (deleted) * JobMarket/src/JobMarket/Operations/OperationRegistry.hpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/SyncOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/SyncOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.hpp (deleted) * JobMarket/src/JobMarket/Pool/PoolWorker.cpp (deleted) * JobMarket/src/JobMarket/Pool/PoolWorker.hpp (deleted) * JobMarket/src/JobMarket/Pool/WorkerPool.cpp (deleted) * JobMarket/src/JobMarket/Pool/WorkerPool.hpp (deleted) * JobMarket/src/JobMarket/Results/FragmentResult.cpp (deleted) * JobMarket/src/JobMarket/Results/FragmentResult.hpp (deleted) * JobMarket/src/JobMarket/ServerOptions.cpp (deleted) * JobMarket/src/JobMarket/ServerOptions.hpp (deleted) * JobMarket/src/JobMarket/SignalHandler.cpp (deleted) * JobMarket/src/JobMarket/SignalHandler.hpp (deleted) * JobMarket/src/JobMarket/SignalOptions.cpp (deleted) * JobMarket/src/JobMarket/SignalOptions.hpp (deleted) * JobMarket/src/JobMarket/WorkerAddress.cpp (deleted) * JobMarket/src/JobMarket/WorkerAddress.hpp (deleted) * JobMarket/src/JobMarket/WorkerChoices.hpp (deleted) * JobMarket/src/JobMarket/WorkerOptions.cpp (deleted) * JobMarket/src/JobMarket/WorkerOptions.hpp (deleted) * JobMarket/src/JobMarket/atexit.cpp (deleted) * JobMarket/src/JobMarket/atexit.hpp (deleted) * JobMarket/src/JobMarket/poolworker.cpp (deleted) * JobMarket/src/JobMarket/poolworker_main.cpp (deleted) * JobMarket/src/JobMarket/poolworker_main.hpp (deleted) * JobMarket/src/JobMarket/server.cpp (deleted) * JobMarket/src/JobMarket/server_main.cpp (deleted) * JobMarket/src/JobMarket/server_main.hpp (deleted) * JobMarket/src/JobMarket/types.hpp (deleted) * JobMarket/src/documentation/Makefile.am (deleted) * JobMarket/src/documentation/jobmarket.dox (deleted) * JobMarket/src/documentation/mainpage.dox (deleted) * JobMarket/src/unittests/FragmentJobUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentJobUnitTest.hpp (deleted) * JobMarket/src/unittests/FragmentQueueUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentQueueUnitTest.hpp (deleted) * JobMarket/src/unittests/FragmentResultUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentResultUnitTest.hpp (deleted) * JobMarket/src/unittests/Makefile.am (deleted) * JobMarket/src/unittests/OperationQueueUnitTest.cpp (deleted) * JobMarket/src/unittests/OperationQueueUnitTest.hpp (deleted) * JobMarket/src/unittests/SystemCommandJobUnitTest.cpp (deleted) * JobMarket/src/unittests/SystemCommandJobUnitTest.hpp (deleted) * JobMarket/src/unittests/UnitTestMain.cpp (deleted) * JobMarket/src/unittests/WorkerAddressUnitTest.cpp (deleted) * JobMarket/src/unittests/WorkerAddressUnitTest.hpp (deleted) * JobMarket/src/unittests/WorkerPoolUnitTest.cpp (deleted) * JobMarket/src/unittests/WorkerPoolUnitTest.hpp (deleted) * JobMarket/src/unittests/stubs/AsyncOperationStub.hpp (deleted) * JobMarket/src/unittests/stubs/FragmentJobStub.cpp (deleted) * JobMarket/src/unittests/stubs/FragmentJobStub.hpp (deleted) * JobMarket/src/unittests/stubs/FragmentResultStub.cpp (deleted) * JobMarket/src/unittests/stubs/ObserverStub.cpp (deleted) * JobMarket/src/unittests/stubs/ObserverStub.hpp (deleted) * JobMarket/tests/CodeChecks/Makefile.am (deleted) * JobMarket/tests/CodeChecks/atlocal.in (deleted) * JobMarket/tests/CodeChecks/testsuite-config_h.at (deleted) * JobMarket/tests/CodeChecks/testsuite-date_in_dox.at (deleted) * JobMarket/tests/CodeChecks/testsuite-header-dist.at (deleted) * JobMarket/tests/CodeChecks/testsuite-memdebug.at (deleted) * JobMarket/tests/CodeChecks/testsuite-project-disclaimer.at (deleted) * JobMarket/tests/Makefile.am (deleted) * JobMarket/tests/regression/atlocal.in (deleted) * JobMarket/tests/regression/testsuite-addingjobs.at (deleted) * JobMarket/tests/regression/testsuite-checkstate.at (deleted) * JobMarket/tests/regression/testsuite-completerun.at (deleted) * JobMarket/tests/regression/testsuite-enrollinpool.at (deleted) * JobMarket/tests/regression/testsuite-getresults.at (deleted) * JobMarket/tests/regression/testsuite-resubmitjobs.at (deleted) * JobMarket/tests/regression/testsuite-server-shutdown.at (deleted) * JobMarket/tests/regression/testsuite-server-worker.at (deleted) * JobMarket/tests/regression/testsuite.at (deleted) * Makefile.am (modified) * configure.ac (modified) * m4/ax_jobmarket.m4 (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Server.cpp (modified) * src/UIElements/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/poolworker.cpp (modified) * src/unittests/Makefile.am (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/JobMarket/Makefile.am (moved) * tests/JobMarket/atlocal.in (added) * tests/JobMarket/molecuilder.in (added) * tests/JobMarket/mpqc.cpp (moved) * tests/JobMarket/pre/BondFragment00.in (moved) * tests/JobMarket/pre/BondFragment00.out (moved) * tests/JobMarket/pre/BondFragment01.out (moved) * tests/JobMarket/pre/BondFragment02.out (moved) * tests/JobMarket/pre/BondFragment03.out (moved) * tests/JobMarket/pre/BondFragment04.out (moved) * tests/JobMarket/pre/BondFragment05.out (moved) * tests/JobMarket/pre/BondFragment06.out (moved) * tests/JobMarket/pre/BondFragmentAdjacency.dat (moved) * tests/JobMarket/pre/BondFragmentForces-Factors.dat (moved) * tests/JobMarket/pre/BondFragmentKeySets.dat (moved) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (moved) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (moved) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (moved) * tests/JobMarket/testsuite-jobmarket.at (added) * tests/JobMarket/testsuite.at (moved) * tests/Makefile.am (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Removed JobMarket as it is now in its own repository. - added ... Wed, 28 Dec 2011 15:24:57 GMT Frederik Heber [c015b3] * configure.ac (modified) * src/Actions/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * tests/Makefile.am (modified) * tests/Python/AllActions/getPossibleOptions.sh (moved) * tests/Python/AllActions/listcmds.py (moved) * tests/Python/AllActions/missing.dat (moved) * tests/Python/AllActions/moltest.py (moved) * tests/Python/AllActions/moltest_check.py (moved) * tests/Python/AllActions/options.dat (moved) * tests/Python/AllActions/testsuite-python-allactions.at (added) * tests/Python/AllActions/testsuite-python-options_dat.at (added) * tests/Python/BoxMaker/post/out.data (moved) * tests/Python/BoxMaker/post/out.xyz (moved) * tests/Python/BoxMaker/pre/argon.data (moved) * tests/Python/BoxMaker/pre/argon.potentials (moved) * tests/Python/BoxMaker/pre/argon.tremolo (moved) * tests/Python/BoxMaker/testsuite-python-boxmaker.at (added) * tests/Python/CommandHelp/testsuite-python-commandhelp.at (moved) * tests/Python/Makefile.am (added) * tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (moved) * tests/Python/atlocal.in (added) * tests/Python/run.in (moved) * tests/Python/testsuite.at (added) * tests/regression/Makefile.am (modified) * tests/regression/Python/AllActions/testsuite-python-allactions.at (deleted) * tests/regression/Python/AllActions/testsuite-python-options_dat.at (deleted) * tests/regression/Python/BoxMaker/testsuite-python-boxmaker.at (deleted) * tests/regression/Python/testsuite-python.at (deleted) * tests/regression/testsuite.at (modified) * utils/Makefile.am (modified) Added enable-switches for Qt-based GUI and python module and scripts. ... Thu, 13 Oct 2011 19:00:40 GMT Frederik Heber [878044] * configure.ac (modified) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Makefile (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energy.all (moved) * 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tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragmentForces-Factors.dat (added) * tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat (added) * tests/Fragmentations/Joining/heptan/pre/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/pcp.speed (added) * tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (added) * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/analyzer.in (added) * tests/Fragmentations/joiner.in (added) * tests/Fragmentations/testsuite.at (modified) * tests/Makefile.am (modified) Added (simple) regression tests for joiner and analyzer for heptan. ... Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber [038713] * configure.ac (modified) * tests/Fragmentations/1_2-dimethoxyethane.test (added) * tests/Fragmentations/1_2-dimethoxyethane/1_2-dimethoxyethane.xyz (added) * tests/Fragmentations/1_2-dimethylbenzene.test (added) * tests/Fragmentations/1_2-dimethylbenzene/1_2-dimethylbenzene.xyz (added) * tests/Fragmentations/2-methylcyclohexanone.test (added) * tests/Fragmentations/2-methylcyclohexanone/2-methylcyclohexanone.xyz (added) * tests/Fragmentations/Makefile.am (added) * tests/Fragmentations/N_N-dimethylacetamide.test (added) * tests/Fragmentations/N_N-dimethylacetamide/N_N-dimethylacetamide.xyz (added) * tests/Fragmentations/benzene.test (added) * tests/Fragmentations/benzene/benzene.xyz (added) * tests/Fragmentations/cholesterol.test (added) * tests/Fragmentations/cholesterol/cholesterol.xyz (added) * tests/Fragmentations/cycloheptane.test (added) * tests/Fragmentations/cycloheptane/cycloheptane.xyz (added) * tests/Fragmentations/defs.in (added) * tests/Fragmentations/dimethyl_bromomalonate.test (added) * tests/Fragmentations/dimethyl_bromomalonate/dimethyl_bromomalonate.xyz (added) * tests/Fragmentations/glucose.test (added) * tests/Fragmentations/glucose/glucose.xyz (added) * tests/Fragmentations/heptan.test (added) * tests/Fragmentations/heptan/heptan.xyz (added) * tests/Fragmentations/isoleucine.test (added) * tests/Fragmentations/isoleucine/isoleucine.xyz (added) * tests/Fragmentations/neohexane.test (added) * tests/Fragmentations/neohexane/neohexane.xyz (added) * tests/Fragmentations/proline.test (added) * tests/Fragmentations/proline/proline.xyz (added) * tests/Fragmentations/putrescine.test (added) * tests/Fragmentations/putrescine/putrescine.xyz (added) * tests/Fragmentations/tartaric_acid.test (added) * tests/Fragmentations/tartaric_acid/tartaric_acid.xyz (added) * tests/Makefile.am (modified) Added Fragmentations test in the spirit of the Tesselations test. - ... Fri, 17 Dec 2010 14:17:44 GMT Frederik Heber [d0a719] * configure.ac (modified) * tests/CodeChecks/Makefile.am (added) * tests/CodeChecks/atlocal.in (added) * tests/CodeChecks/testsuite.at (added) * tests/Makefile.am (modified) Added new testsuite called CodeChecks. - this testsuite is meant to ... Sun, 30 May 2010 09:18:14 GMT Frederik Heber [b2b47f] * configure.ac (modified) * tests/Makefile.am (modified) * tests/regression/Makefile.am (added) * tests/regression/atlocal.in (moved) * tests/regression/molecuilder.in (moved) * tests/regression/testsuite.at (moved) Shifted regression testsuite into folder regression. This is to ... Tue, 10 Nov 2009 20:57:58 GMT Frederik Heber [36eb4e] * configure.ac (modified) * tests/Makefile.am (modified) * tests/Tesselations/1_2-dimethoxyethane.test (added) * tests/Tesselations/1_2-dimethoxyethane/1_2-dimethoxyethane.xyz (added) * tests/Tesselations/1_2-dimethoxyethane/NonConvexEnvelope-1_2-dimethoxyethane.dat (added) * tests/Tesselations/1_2-dimethylbenzene.test (added) * tests/Tesselations/1_2-dimethylbenzene/1_2-dimethylbenzene.xyz (added) * tests/Tesselations/1_2-dimethylbenzene/NonConvexEnvelope-1_2-dimethylbenzene.dat (added) * tests/Tesselations/1_2-dimethylbenzene/tecplot.phy (added) * tests/Tesselations/2-methylcyclohexanone.test (added) * tests/Tesselations/2-methylcyclohexanone/2-methylcyclohexanone.xyz (added) * tests/Tesselations/2-methylcyclohexanone/NonConvexEnvelope-2-methylcyclohexanone.dat (added) * tests/Tesselations/C16_0-Torus.test (added) * tests/Tesselations/C16_0-Torus/C16_0-Torus.xyz (added) * tests/Tesselations/C16_0-Torus/NonConvexEnvelope-C16_0-Torus.dat (added) * tests/Tesselations/Makefile.am (added) * tests/Tesselations/N_N-dimethylacetamide.test (added) * tests/Tesselations/N_N-dimethylacetamide/N_N-dimethylacetamide.xyz (added) * tests/Tesselations/N_N-dimethylacetamide/NonConvexEnvelope-N_N-dimethylacetamide.dat (added) * tests/Tesselations/cholesterol.test (added) * tests/Tesselations/cholesterol/NonConvexEnvelope-cholesterol.dat (added) * tests/Tesselations/cholesterol/cholesterol.xyz (added) * tests/Tesselations/cluster.test (added) * tests/Tesselations/cluster/NonConvexEnvelope-cluster.dat (added) * tests/Tesselations/cluster/cluster.dbond (added) * tests/Tesselations/cluster/cluster.xyz (added) * tests/Tesselations/cycloheptane.test (added) * tests/Tesselations/cycloheptane/NonConvexEnvelope-cycloheptane.dat (added) * tests/Tesselations/cycloheptane/cycloheptane.xyz (added) * tests/Tesselations/dimethyl_bromomalonate.test (added) * tests/Tesselations/dimethyl_bromomalonate/NonConvexEnvelope-dimethyl_bromomalonate.dat (added) * tests/Tesselations/dimethyl_bromomalonate/dimethyl_bromomalonate.xyz (added) * tests/Tesselations/glucose.test (added) * tests/Tesselations/glucose/NonConvexEnvelope-glucose.dat (added) * tests/Tesselations/glucose/glucose.xyz (added) * tests/Tesselations/heptan.test (added) * tests/Tesselations/heptan/NonConvexEnvelope-heptan.dat (added) * tests/Tesselations/heptan/heptan.xyz (added) * tests/Tesselations/isoleucine.test (added) * tests/Tesselations/isoleucine/NonConvexEnvelope-isoleucine.dat (added) * tests/Tesselations/isoleucine/isoleucine.xyz (added) * tests/Tesselations/neohexane.test (added) * tests/Tesselations/neohexane/NonConvexEnvelope-neohexane.dat (added) * tests/Tesselations/neohexane/neohexane.xyz (added) * tests/Tesselations/proline.test (added) * tests/Tesselations/proline/NonConvexEnvelope-proline.dat (added) * tests/Tesselations/proline/proline.xyz (added) * tests/Tesselations/putrescine.test (added) * tests/Tesselations/putrescine/NonConvexEnvelope-putrescine.dat (added) * tests/Tesselations/putrescine/putrescine.xyz (added) * tests/Tesselations/round_cluster.test (added) * tests/Tesselations/round_cluster/NonConvexEnvelope-round_cluster.dat (added) * tests/Tesselations/round_cluster/round_cluster.dbond (added) * tests/Tesselations/round_cluster/round_cluster.xyz (added) * tests/Tesselations/tartaric_acid.test (added) * tests/Tesselations/tartaric_acid/NonConvexEnvelope-tartaric_acid.dat (added) * tests/Tesselations/tartaric_acid/tartaric_acid.xyz (added) Added Tesselation testsets as TESTS to molecuilder. - defs.in with ... Tue, 06 Oct 2009 17:56:15 GMT Frederik Heber [ebcade] * src/builder.cpp (modified) * tests/Makefile.am (modified) * tests/regression/Fragmentation/1/pre/test.conf (added) * tests/regression/Fragmentation/2/post/BondFragment0.conf (added) * tests/regression/Fragmentation/2/post/BondFragment0.conf.xyz (added) * tests/regression/Fragmentation/2/post/BondFragment1.conf (added) * tests/regression/Fragmentation/2/post/BondFragment1.conf.xyz (added) * tests/regression/Fragmentation/2/post/BondFragment2.conf (added) * tests/regression/Fragmentation/2/post/BondFragment2.conf.xyz (added) * tests/regression/Fragmentation/2/post/BondFragment3.conf (added) * tests/regression/Fragmentation/2/post/BondFragment3.conf.xyz (added) * tests/regression/Fragmentation/2/post/BondFragment4.conf (added) * tests/regression/Fragmentation/2/post/BondFragment4.conf.xyz (added) * tests/regression/Fragmentation/2/post/BondFragmentAdjacency.dat (added) * tests/regression/Fragmentation/2/post/BondFragmentForces-Factors.dat (added) * tests/regression/Fragmentation/2/post/BondFragmentKeySets.dat (added) * tests/regression/Fragmentation/2/post/BondFragmentOrderAtSite.dat (added) * tests/regression/Fragmentation/2/post/BondFragmentTE-Factors.dat (added) * tests/regression/Fragmentation/2/post/test.conf (added) * tests/regression/Fragmentation/2/pre/test.conf (added) * tests/regression/Fragmentation/3/pre/BondFragment0.conf (added) * tests/regression/Fragmentation/3/pre/BondFragment0.conf.xyz (added) * tests/regression/Fragmentation/3/pre/BondFragment1.conf (added) * tests/regression/Fragmentation/3/pre/BondFragment1.conf.xyz (added) * tests/regression/Fragmentation/3/pre/BondFragment2.conf (added) * tests/regression/Fragmentation/3/pre/BondFragment2.conf.xyz (added) * tests/regression/Fragmentation/3/pre/BondFragment3.conf (added) * tests/regression/Fragmentation/3/pre/BondFragment3.conf.xyz (added) * tests/regression/Fragmentation/3/pre/BondFragment4.conf (added) * tests/regression/Fragmentation/3/pre/BondFragment4.conf.xyz (added) * tests/regression/Fragmentation/3/pre/BondFragmentAdjacency.dat (added) * tests/regression/Fragmentation/3/pre/BondFragmentForces-Factors.dat (added) * tests/regression/Fragmentation/3/pre/BondFragmentKeySets.dat (added) * tests/regression/Fragmentation/3/pre/BondFragmentOrderAtSite.dat (added) * tests/regression/Fragmentation/3/pre/BondFragmentTE-Factors.dat (added) * tests/regression/Fragmentation/3/pre/test.conf (added) * tests/regression/Graph/1/post/test.conf (added) * tests/regression/Graph/1/pre/test.conf (added) * tests/regression/Simple_configuration/1/post/test.xyz (added) * tests/regression/Simple_configuration/2/post/test.conf (added) * tests/regression/Simple_configuration/2/post/test.conf.xyz (added) * tests/regression/Simple_configuration/2/pre/test.xyz (added) * tests/regression/Simple_configuration/3/post/test.conf (added) * tests/regression/Simple_configuration/3/post/test.conf.xyz (added) * tests/regression/Simple_configuration/4/post/test.conf (added) * tests/regression/Simple_configuration/4/post/test.conf.xyz (added) * tests/regression/Simple_configuration/4/pre/test.conf (added) * tests/regression/Simple_configuration/5/post/test.conf (added) * tests/regression/Simple_configuration/5/post/test.conf.xyz (added) * tests/regression/Simple_configuration/5/pre/test.conf (added) * tests/regression/Simple_configuration/6/pre/empty.conf (added) * tests/regression/Simple_configuration/7/pre/test.conf (added) * tests/regression/Tesselation/1/post/NonConvexEnvelope.dat (added) * tests/regression/Tesselation/1/post/NonConvexEnvelope.r3d (added) * tests/regression/Tesselation/1/post/test.conf (added) * tests/regression/Tesselation/1/pre/test.conf (added) * tests/regression/Tesselation/2/post/ConvexEnvelope.dat (added) * tests/regression/Tesselation/2/post/ConvexEnvelope.r3d (added) * tests/regression/Tesselation/2/post/NonConvexEnvelope.dat (added) * tests/regression/Tesselation/2/post/NonConvexEnvelope.r3d (added) * tests/regression/Tesselation/2/post/test.conf (added) * tests/regression/Tesselation/2/pre/test.conf (added) * tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (added) * tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (added) * tests/regression/Tesselation/3/post/tecplot.phy (added) * tests/regression/Tesselation/3/post/test.conf (added) * tests/regression/Tesselation/3/pre/test.conf (added) * tests/regression/Tesselation/4/post/NonConvexEnvelope.dat (added) * tests/regression/Tesselation/4/post/NonConvexEnvelope.r3d (added) * tests/regression/Tesselation/4/post/test.conf (added) * tests/regression/Tesselation/4/pre/test.conf (added) * tests/testsuite.at (modified) Extended the testsuite to encompass the vital areas of molecuilder. ... Mon, 09 Feb 2009 17:24:10 GMT Frederik Heber [6ac7ee] * ChangeLog (modified) * Makefile.am (modified) * configure.ac (modified) * doc/Doxyfile (modified) * doc/Makefile.am (modified) * m4/ac_doxygen.m4 (modified) * m4/acx_compilerflags.m4 (modified) * src/.#border.cpp (deleted) * src/.#molecules.hpp (deleted) * src/Hbondangle.db (modified) * src/Hbonddistance.db (modified) * src/Makefile.am (modified) * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/bond.cpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/datacreator.cpp (modified) * src/datacreator.hpp (modified) * src/defs.hpp (modified) * src/element.cpp (modified) * src/elements.db (modified) * src/ellipsoid.cpp (added) * src/ellipsoid.hpp (added) * src/graph.cpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/joiner.cpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/orbitals.db (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) * src/periodentafel.cpp (modified) * src/periodentafel.hpp (modified) * src/stackclass.hpp (modified) * src/valence.db (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/verbose.cpp (modified) * tests/Makefile.am (modified) * tests/atlocal.in (modified) * tests/molecuilder.in (modified) * tests/testsuite.at (modified) Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull ... Sun, 27 Apr 2008 13:05:46 GMT Frederik Heber [f3cba6] * tests/Makefile.am (added) * tests/atlocal.in (added) * tests/molecuilder.in (added) * tests/testsuite.at (added) forgot to commit the actual autotest files listed during last commit, ...