# # ChangeLog for / # # Generated by Trac 1.6 # Feb 4, 2026, 3:58:31 AM Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [5169d1b] * configure.ac (modified) * debian/changelog (modified) * docker/Dockerfile (modified) * k8s/server-deployment.yaml (modified) * k8s/worker-deployment.yaml (modified) Set version to 1.7.1. - MoleCuilder library is now 19:1:0. - ... Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [56496c] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) FIX: Small log change in GLWorldScene. Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [c742bb1] * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) Removes some Observer::signOn's from GLWorldView. - since the ... Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [033646] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) FIX: Insecure access in GLWorldScene on reparenting. - We ... Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [c8cb0d] * ThirdParty/CodePatterns/configure.ac (modified) * ThirdParty/CodePatterns/src/CodePatterns/Observer/Observable.hpp (modified) * ThirdParty/CodePatterns/src/CodePatterns/Observer/Relay.hpp (modified) * ThirdParty/CodePatterns/src/Observer/Observable.cpp (modified) * ThirdParty/CodePatterns/src/Observer/Relay.cpp (modified) * ThirdParty/CodePatterns/src/Observer/unittests/stubs/ObserverStub.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentQueue.cpp (modified) * configure.ac (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionStatusList.cpp (modified) * src/Atom/atom_observable.cpp (modified) * src/Bond/bond_observable.cpp (modified) * src/Box.cpp (modified) * src/EntityObserver_impl.hpp (modified) * src/Geometry/GeometryRegistry.cpp (modified) * src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) * src/LinkedCell/unittests/stubs/WorldTimeStub.cpp (modified) * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/unittests/stubs/WorldSelectedMoleculesStub.cpp (modified) * src/UIElements/Qt4/InstanceBoard/ObservedMaximumAtomTrajectorySize.cpp (modified) * src/World.cpp (modified) * src/WorldTime.cpp (modified) * src/molecule.cpp (modified) * src/unittests/stubs/WorldStub.cpp (modified) Streamlines channel creation in Observables. - CodePatterns is now ... Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [f2d5ce] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/InstanceBoard/ObservedMaximumAtomTrajectorySize.cpp (added) * src/UIElements/Qt4/InstanceBoard/ObservedMaximumAtomTrajectorySize.hpp (added) * src/UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.cpp (modified) * src/UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.hpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/QtTimeLine.cpp (modified) * src/UIElements/Views/Qt4/QtTimeLine.hpp (modified) QtTimeLine no longers queries WorldTime directly. - This was ... Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [bdd1d0] * src/Actions/PotentialAction/GeneratePotentialsAction.cpp (modified) * src/Actions/PotentialAction/GeneratePotentialsAction.def (modified) FIX: GeneratePotentials action also accepts empty potential list. - ... Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [f0234e] * src/Actions/Action_impl_pre.hpp (modified) FIX: StoreSession action ignores unset parameters. - those ... Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [4538c0] * tests/GuiChecks/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (modified) * tests/GuiChecks/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) * tests/GuiChecks/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/GuiChecks/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/GuiChecks/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/GuiChecks/Atoms/Bondify/testsuite-atoms-bondify.at (added) * tests/GuiChecks/Atoms/testsuite-atoms.at (modified) * tests/GuiChecks/Bond/Bondify/testsuite-bond-bondify.at (added) * tests/GuiChecks/Bond/testsuite-bond.at (modified) * tests/GuiChecks/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/GuiChecks/Fragmentation/AddSelectedAtomsAsFragment/testsuite-fragmentation-add-selected-atoms-as-fragment.at (added) * tests/GuiChecks/Fragmentation/EvaluateStability/testsuite-fragmentation-evaluate-stability.at (added) * tests/GuiChecks/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/GuiChecks/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/GuiChecks/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (modified) * tests/GuiChecks/Fragmentation/testsuite-fragmentation.at (modified) * tests/GuiChecks/Graph/ChemicalSpaceEvaluator/testsuite-graph-chemical-space-evaluator.at (added) * tests/GuiChecks/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at (modified) * tests/GuiChecks/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/GuiChecks/Graph/PrintSelectedAtomsAsGraphString/testsuite-graph-print-selected-atoms-as-graphstring.at (added) * tests/GuiChecks/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (modified) * tests/GuiChecks/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/GuiChecks/Graph/testsuite-graph.at (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) * tests/GuiChecks/Molecules/Remove/testsuite-molecules-remove.at (modified) * tests/GuiChecks/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/GuiChecks/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/GuiChecks/Molecules/SaveEnergies/testsuite-molecules-save-energies.at (modified) * tests/GuiChecks/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/GuiChecks/Molecules/StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at (modified) * tests/GuiChecks/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (modified) * tests/GuiChecks/Options/UndoMark/testsuite-options-undo-mark.at (added) * tests/GuiChecks/Options/testsuite-options.at (modified) * tests/GuiChecks/Potential/AddPotential/testsuite-potential-add-potential-various_cases.at (added) * tests/GuiChecks/Potential/AddPotential/testsuite-potential-add-potential.at (added) * tests/GuiChecks/Potential/FitCompoundPotential/testsuite-potential-fit-compound-potential.at (added) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) * tests/GuiChecks/Potential/GeneratePotentials/testsuite-potential-generate-potentials.at (added) * tests/GuiChecks/Potential/RemovePotential/testsuite-potential-remove-potential-various_cases.at (added) * tests/GuiChecks/Potential/RemovePotential/testsuite-potential-remove-potential.at (added) * tests/GuiChecks/Potential/testsuite-potential.at (modified) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/GuiChecks/Selection/Atoms/AtomByRandom/testsuite-selection-select-atom-by-random.at (added) * tests/GuiChecks/Selection/Atoms/AtomsNeighbors/testsuite-selection-select-atoms-neighbors.at (added) * tests/GuiChecks/Selection/Atoms/testsuite-selection-atoms.at (modified) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/GuiChecks/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/GuiChecks/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/GuiChecks/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (modified) * tests/GuiChecks/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (modified) Recreated guicheck from regression tests. Fri, 26 Dec 2025 21:40:14 GMT Frederik Heber [47ebb2] * 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) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at (modified) * 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) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at (modified) * 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) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at (modified) TESTFIX: Fragmentation tests lacked load bondtable. Fri, 26 Dec 2025 21:39:01 GMT Frederik Heber [2e7888] * data/bondtables/README.md (added) * data/bondtables/bondtable.dat (modified) * src/Graph/BondGraph.hpp (modified) Adds computed bond table. - The bond table is complete for all ... Sun, 21 Dec 2025 21:50:27 GMT Frederik Heber [802a9d] * configure.ac (modified) * src/Python/export_numpy.cpp (modified) * utils/Python/HOWTO-generate_bondtable (added) * utils/Python/Makefile.am (modified) * utils/Python/compute_pair_bondlength.py.in (added) * utils/Python/generate_bondtable.sh.in (added) Adds scripts to generate a bond table. - one python script for the ... Sun, 21 Dec 2025 21:50:22 GMT Frederik Heber [e4b9d5] * src/Python/Makefile.am (modified) * src/Python/PythonScripting_impl.hpp (modified) * src/Python/export_numpy.cpp (modified) * src/Python/getSelectedAtomCount.cpp (added) * src/Python/modules.hpp (modified) Adds python command getSelectedAtomCount(). - this avoids needing ... Sun, 21 Dec 2025 21:50:22 GMT Frederik Heber [bc58f2] * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) FIX: SaturatedFragment saturated despite other option. - when no or ... Sun, 21 Dec 2025 21:50:22 GMT Frederik Heber [dce5a3] * doc/userguide/userguide.xml (modified) * src/Actions/FragmentationAction/AddSelectedAtomsAsFragmentAction.cpp (added) * src/Actions/FragmentationAction/AddSelectedAtomsAsFragmentAction.def (added) * src/Actions/FragmentationAction/AddSelectedAtomsAsFragmentAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/AddSelectedAtomsAsFragment/pre/benzene.pdb (added) * tests/regression/Fragmentation/AddSelectedAtomsAsFragment/pre/test.conf (added) * tests/regression/Fragmentation/AddSelectedAtomsAsFragment/testsuite-fragmentation-add-selected-atoms-as-fragment.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Adds AddSelectedAtomsAsFragmentAction. - this action allows ... Fri, 19 Dec 2025 23:29:38 GMT Frederik Heber [44d5d9] * src/Parser/TremoloParser.cpp (modified) FIX: TremoloParser triggered changes too often. - when parsing a ... Fri, 19 Dec 2025 23:29:38 GMT Frederik Heber [98ad30] * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) QtView: SingleShort timer fires every 10ms. - moreover, we only ... Fri, 19 Dec 2025 23:29:38 GMT Frederik Heber [25aa214] * src/Filling/unittests/IsVoidNode_FillPredicateUnitTest.cpp (modified) * src/Filling/unittests/Ops_FillPredicateUnitTest.cpp (modified) * src/Fragmentation/Exporters/HydrogenPool.cpp (modified) * src/Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/unittests/AtomIdSetUnitTest.cpp (modified) * src/unittests/MoleculeUnitTest.cpp (modified) FIX: fragmentation hydrogens do not trigger AtomInserted. - we had ... Fri, 19 Dec 2025 23:29:38 GMT Frederik Heber [d2be22] * src/Actions/AtomAction/BondifyAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/UpdateMoleculesAction.cpp (modified) * src/Actions/MoleculeAction/StretchBondAction.cpp (modified) * src/Graph/BondGraph.hpp (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/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Bondify/testsuite-atoms-bondify.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/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (modified) * tests/regression/Graph/CreateAdjacency/testsuite-graph-create-adjacency.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/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) * tests/regression/Molecules/Remove/testsuite-molecules-remove.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/StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at (modified) * tests/regression/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (modified) * tests/regression/Options/Session/post/complextest.py (modified) * tests/regression/Options/Session/post/complextest.sh (modified) * tests/regression/Options/Session/pre/complextest.py (modified) * tests/regression/Options/Session/pre/complexwait.py (modified) * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-cli.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.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/AtomsNeighbors/testsuite-selection-select-atoms-neighbors.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/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (modified) * tests/regression/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (modified) Actions relying on BondGraph fail if not bond table is loaded. - ... Fri, 19 Dec 2025 22:33:12 GMT Frederik Heber [29ba9a] * src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp (modified) FIX: QtObservedAtom avoids using atomRef on first subjectKilled. Fri, 19 Dec 2025 22:33:12 GMT Frederik Heber [37d1c3] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) Molecules in tesselated view can now be clicked and selected. Fri, 19 Dec 2025 22:33:07 GMT Frederik Heber [57608e] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) Attempt to simplify redraw event in Qt View. Sun, 16 Nov 2025 08:15:01 GMT Frederik Heber [4e124d] * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) FIX: Changes key for switching showpicking on/off. - Prior tab ... Sun, 16 Nov 2025 08:15:00 GMT Frederik Heber [8b9357] * utils/ConVis/Makefile.am (added) * utils/ConVis/main.cpp (added) * utils/Makefile.am (modified) Adds utility for visualizing signal-slot graphs. - this is directly ... Sun, 16 Nov 2025 08:15:00 GMT Frederik Heber [f41a18] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) GLMoleculeObject_atom simply draw all children. - force and ... Sun, 16 Nov 2025 08:15:00 GMT Frederik Heber [c0e35d] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) FIX: a hover end causes a signal to updateGL. Mon, 03 Nov 2025 21:36:41 GMT Frederik Heber [b6f2d2] * doc/userguide/userguide.xml (modified) * m4/ax_check_docbook.m4 (modified) DOC: Updates the qtgui part of the userguide. - adds table with ... Mon, 03 Nov 2025 07:52:35 GMT Frederik Heber [a2c7c3] * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) Right-click context menu depends on selection mode. - if atoms are ... Fri, 31 Oct 2025 22:22:09 GMT Frederik Heber [49719b] * src/builder_init.cpp (modified) Sets correct copyright header in molecuilder. Fri, 31 Oct 2025 22:21:54 GMT Frederik Heber [71423c] * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) FIX: Context menu destroyed hover functionality. - The right click ... Fri, 31 Oct 2025 22:09:00 GMT Frederik Heber [511f02] * src/UIElements/Views/Qt4/Plotting/QSeisPlot.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtPotentialList.cpp (modified) * src/UIElements/Views/Qt4/QtTimeLine.cpp (modified) FIX: Fixed relaying events in derived Qt classes. - we always need ... Fri, 31 Oct 2025 22:07:11 GMT Frederik Heber [33f34f] * configure.ac (modified) FIX: Readds package check for qt packages. - This is needed for ... Wed, 22 Oct 2025 17:19:15 GMT Frederik Heber [13e5be] * README (modified) * configure.ac (modified) * debian/changelog (modified) * docker/Dockerfile (modified) * k8s/server-deployment.yaml (modified) * k8s/worker-deployment.yaml (modified) Set version to 1.7.0. - MoleCuilder library is now 19:0:0. - ... Wed, 22 Oct 2025 17:08:33 GMT Frederik Heber [91c409] * tests/integration/FragmentJobs/testsuite-integration-fragmentjobs-mpqc-jobs.at (modified) * tests/integration/FragmentJobs/testsuite-integration-fragmentjobs-vmg-jobs.at (modified) * tests/integration/MolecularDynamics/post/ethane.ekin (modified) * tests/integration/MolecularDynamics/post/methane.ekin (modified) * tests/integration/MolecularDynamics/post/water-system.ekin (modified) * tests/integration/MolecularDynamics/post/water.ekin (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at (modified) * tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at (modified) * tests/integration/PotentialFitting/testsuite-integration-potentialfitting-water.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-ethane.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-methane.at (modified) * tests/integration/StructureOptimization/testsuite-integration-structureoptimization-water.at (modified) TESTFIX: Fixes integration jobs. - also changes to due new k8s ... Sat, 13 Sep 2025 18:56:06 GMT Frederik Heber [15678e] * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (modified) TESTFIX: mpqc-jobs fixed with new k8s working mode. - we forgot to ... Sat, 13 Sep 2025 15:00:43 GMT Frederik Heber [c012a1] * utils/Python/boxmaker.py.in (modified) FIX: Boxmaker.py converted to python3. Sat, 13 Sep 2025 15:00:26 GMT Frederik Heber [26cfa51] * tests/Python/AllActions/options.dat (modified) FIX: Adds missing default options to options.dat. Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [70975a] * src/Graph/unittests/Graph6ReaderUnitTest.cpp (modified) FIX: Graph6ReaderUnitTest had wrong graph6 string. Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [bd4732] * ThirdParty/vmg/test/unit_test/Makefile.am (modified) VMG: LibraryForceSinus(Unit)Test crash. - removed those tests for now. Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [e9f307] * ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfch2opt.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2ofreq.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2oopt.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2o.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2oco.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-mp2h2o.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rhfch2opt.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rksch2.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uhfch2opt.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uksch2.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-zapt2ch2.at (modified) * ThirdParty/mpqc_open/src/bin/mpqc/validate/checkout.pl (modified) MPQC_OPEN: fix validation testsuite after output muting. - our ... Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [9259c3] * ThirdParty/mpqc_open/Makefile.am (modified) * ThirdParty/mpqc_open/configure.ac (modified) * ThirdParty/mpqc_open/src/lib/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/util/options/Makefile.am (modified) * ThirdParty/mpqc_open/src/lib/validate/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/molecule/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/molecule/moltest.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/molecule/moltest.in (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/molecule/symmetrize.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/molecule/testsuite-symmetrize.at (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/mbpt/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/mbpt/mbpttest.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/mbpt/mbpttest.in (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/mbpt/testsuite-mbpttest.at (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/psi/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/psi/psi.in (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/psi/psitest.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/qc/psi/testsuite-psitest.at (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/solvent/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/chemistry/solvent/bemtest.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/solvent/bemtest.in (moved) * ThirdParty/mpqc_open/src/lib/validate/chemistry/solvent/testsuite-bemtest.at (added) * ThirdParty/mpqc_open/src/lib/validate/math/isosurf/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/math/isosurf/isotest.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/math/isosurf/isotest.in (moved) * ThirdParty/mpqc_open/src/lib/validate/math/isosurf/testsuite-isotest.at (added) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/kvopt.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/opttest.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/opttest.in (moved) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/scextest.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/scextest.in (moved) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/testsuite-kvopt.at (added) * ThirdParty/mpqc_open/src/lib/validate/math/optimize/testsuite-scextest-optimize.at (added) * ThirdParty/mpqc_open/src/lib/validate/testsuite.at (added) * ThirdParty/mpqc_open/src/lib/validate/util/options/Makefile.am (added) * ThirdParty/mpqc_open/src/lib/validate/util/options/README.cc (moved) * ThirdParty/mpqc_open/src/lib/validate/util/options/testsuite-sample.at (added) MPQC_OPEN: Fixes unit tests. - several unit tests programs actually ... Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [9f1c84] * ThirdParty/vmg/src/comm/comm_mpi.cpp (modified) * ThirdParty/vmg/src/comm/comm_mpi.hpp (modified) * ThirdParty/vmg/src/discretization/boundary_value_setter.cpp (modified) VMG: OMPI 2.1.1 has issues on writing files in parallel. - for this ... Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [5d18f3] * src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified) * src/Potentials/PotentialTrainer.cpp (modified) FIX: PotentialTrainer did not heed take-best correctly. - we used ... Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [5b8c49] * ThirdParty/JobMarket/configure.ac (modified) * ThirdParty/LinearAlgebra/configure.ac (modified) * configure.ac (modified) FIX: fixes QtPotentialList not getting notified about ... Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [6762b2] * ThirdParty/CodePatterns/configure.ac (modified) * ThirdParty/CodePatterns/src/CodePatterns/Registry.hpp (modified) FIX: CodePattern's Registry has virtual (un)register functions. - ... Sat, 13 Sep 2025 14:44:01 GMT Frederik Heber [85dd16] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/QtPotentialList.cpp (added) * src/UIElements/Views/Qt4/QtPotentialList.hpp (added) Adds new tab "All potentials". - tab lists all potentials from ... Sat, 13 Sep 2025 14:43:45 GMT Frederik Heber [a4b917] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/AddPotentialAction.cpp (added) * src/Actions/PotentialAction/AddPotentialAction.def (added) * src/Actions/PotentialAction/AddPotentialAction.hpp (added) * src/Actions/PotentialAction/RemovePotentialAction.cpp (added) * src/Actions/PotentialAction/RemovePotentialAction.def (added) * src/Actions/PotentialAction/RemovePotentialAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Potential/AddPotential/pre/harmonic.potentials (added) * tests/regression/Potential/AddPotential/testsuite-potential-add-potential-various_cases.at (added) * tests/regression/Potential/AddPotential/testsuite-potential-add-potential.at (added) * tests/regression/Potential/RemovePotential/pre/harmonic.potentials (added) * tests/regression/Potential/RemovePotential/testsuite-potential-remove-potential-various_cases.at (added) * tests/regression/Potential/RemovePotential/testsuite-potential-remove-potential.at (added) * tests/regression/Potential/testsuite-potential.at (modified) Adds add and remove potential actions. - DOC: Adds missing actions ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [a0d8aa] * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/PotentialFactory.hpp (modified) * src/Potentials/Specifics/ConstantPotential.cpp (modified) * src/Potentials/Specifics/ConstantPotential.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.hpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp (modified) PotentialFactory exposes particle type numbers. - Also, potentials ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [e83114] * src/Potentials/EmpiricalPotential.hpp (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/PotentialFactory.hpp (modified) * src/Potentials/StreamFactory_EmpiricalPotential.cpp (modified) * src/Potentials/StreamFactory_EmpiricalPotential.hpp (modified) StreamFactory_EmpiricalPotential creates potential instances with ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [72b6d7] * src/Potentials/SerializablePotential.cpp (modified) * src/Potentials/SerializablePotential.hpp (modified) * src/Potentials/unittests/SerializablePotentialUnitTest.cpp (modified) * src/Potentials/unittests/stubs/SerializablePotentialMock.cpp (modified) * src/Potentials/unittests/stubs/SerializablePotentialMock.hpp (modified) SerializablePotential's parameters_t is taken from FunctionModel. - ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [5a255af] * src/Potentials/StreamFactory_EmpiricalPotential.cpp (modified) FIX: deserialized EmpiricalPotential lacked parameters. - with the ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [476781] * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) FIX: fixes several issues in QtHomologyList related to plotting. - ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [d56114] * tests/regression/Molecules/VerletIntegration/post/test.conf (modified) TESTFIX: very tiny changes in VerletIntegration. - Changes in the ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [454d7a] * tests/regression/Molecules/SaveEnergies/post/test.ekin (modified) TESTFIX: adapts regression test on changed temperature units. - ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [a93896] * src/Python/PythonScripting.cpp (modified) * src/Python/PythonScripting.hpp (modified) * tests/regression/Options/Session/pre/complexwait.py (modified) * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) Ignores pyMoleCuilder import in python script. - TEST: LoadSession ... Sat, 30 Aug 2025 14:41:40 GMT Frederik Heber [9928ece] * doc/userguide/userguide.xml (modified) DOCFIX: fixes wrong linkends for potentials. - also changes the ... Sat, 30 Aug 2025 14:41:31 GMT Frederik Heber [dfe653] * doc/userguide/userguide.xml (modified) * tests/regression/Fragmentation/EvaluateStability/post/BondFragment_Stability.csv (added) * tests/regression/Fragmentation/EvaluateStability/pre/H2.data (added) * tests/regression/Fragmentation/EvaluateStability/pre/homology-6-31G.dat (modified) * tests/regression/Fragmentation/EvaluateStability/pre/homology-H2.dat (added) * tests/regression/Fragmentation/EvaluateStability/testsuite-fragmentation-evaluate-stability.at (modified) TESTFIX: Finalizes evaluate stability regression test. - recomputed ... Wed, 13 Aug 2025 22:04:51 GMT Frederik Heber [d25515] * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) TESTFIX: Finalizes pair correlation agains element regression test ... Wed, 13 Aug 2025 21:55:21 GMT Frederik Heber [f5e28b] * tests/regression/Graph/PrintSelectedAtomsAsGraphString/testsuite-graph-print-selected-atoms-as-graphstring.at (modified) TESTFIX: Fixes graph6 string printing regression test case. - This ... Wed, 13 Aug 2025 21:50:48 GMT Frederik Heber [400ee4] * tests/regression/Selection/Atoms/AtomsNeighbors/testsuite-selection-select-atoms-neighbors.at (modified) TESTFIX: finalizes regression test cases for atom neighbor selection. ... Wed, 13 Aug 2025 21:46:30 GMT Frederik Heber [9175c8] * tests/regression/Selection/Atoms/AtomByRandom/testsuite-selection-select-atom-by-random.at (modified) TESTFIX: select random number of atoms test cases finalized. - the ... Wed, 13 Aug 2025 21:46:30 GMT Frederik Heber [1e6591] * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified) FIX: Saturating nitrogen produces very slight changed coordinates. Wed, 13 Aug 2025 21:46:30 GMT Frederik Heber [463bfb] * src/Actions/AtomAction/SaturateAction.def (modified) FIX: SaturateAction had typo in default. - this originated in ... Wed, 13 Aug 2025 21:46:30 GMT Frederik Heber [780bfa] * src/Actions/ActionHistory.cpp (modified) * src/Parser/FormatParserStorage.cpp (modified) * tests/regression/Options/UndoMark/testsuite-options-undo-mark.at (modified) FIX: FormatParserStorage did not add parser instance on SetOutput. ... Wed, 13 Aug 2025 08:24:42 GMT Frederik Heber [bcc29ca] * doc/userguide/userguide.xml (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/CommandAction/RedoAction.cpp (moved) * src/Actions/CommandAction/RedoAction.def (moved) * src/Actions/CommandAction/RedoAction.hpp (moved) * src/Actions/CommandAction/SetUndoMarkAction.cpp (moved) * src/Actions/CommandAction/SetUndoMarkAction.def (moved) * src/Actions/CommandAction/SetUndoMarkAction.hpp (moved) * src/Actions/CommandAction/UndoAction.cpp (moved) * src/Actions/CommandAction/UndoAction.def (moved) * src/Actions/CommandAction/UndoAction.hpp (moved) * src/Actions/CommandAction/UndoTillMarkAction.cpp (added) * src/Actions/CommandAction/UndoTillMarkAction.def (added) * src/Actions/CommandAction/UndoTillMarkAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Options/UndoMark/testsuite-options-undo-mark.at (modified) Splits off Undo mark actions. - Undo action has again no parameters ... Mon, 11 Aug 2025 17:45:54 GMT Frederik Heber [1c355bf] * data/icons/icon_dreiBein.png (modified) * data/icons/icon_select_atom.png (modified) * data/icons/icon_select_molecule.png (modified) * data/icons/icon_view_stereo.png (modified) Increases image size of present icons. Mon, 11 Aug 2025 17:45:54 GMT Frederik Heber [e0feb3] * src/UIElements/Views/Qt4/QtToolBar.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar_QtFavoriteActions.cpp (modified) Increases size of icons in toolbar. Mon, 11 Aug 2025 17:45:54 GMT Frederik Heber [5718cc] * .gitignore (modified) Ignoring VScode stuff. Mon, 11 Aug 2025 17:45:54 GMT Frederik Heber [9cdab3] * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/Menu.hpp (modified) * src/UIElements/Menu/Qt4/QtMenu.hpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) Adds context menu "atom" to GLWorldView. Mon, 11 Aug 2025 17:45:37 GMT Frederik Heber [ae9ad6] * src/Fragmentation/Automation/SpecificFragmentController_ReceiveResultContainer_impl.hpp (modified) Removes check in FragmentationAutomation's ReceiveResults. - we can ... Mon, 11 Aug 2025 17:45:37 GMT Frederik Heber [ab2e834] * ThirdParty/JobMarket/src/JobMarket/Controller/FragmentController.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/FragmentController.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/controller_AddOn.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Controller/controller_main.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/ControllerChoices.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler_ControllerListener.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler_WorkerListener.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Makefile.am (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/GetNumberWorkersOperation.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/GetNumberWorkersOperation.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/CheckAliveWorkerOperation.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/CheckAliveWorkerOperation.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolWorker.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolWorker.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/ServerPing.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Pool/ServerPing.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Pool/WorkerPool.cpp (deleted) * ThirdParty/JobMarket/src/JobMarket/Pool/WorkerPool.hpp (deleted) * ThirdParty/JobMarket/src/JobMarket/ServerChoices.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/ServerOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/ServerOptions.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/WorkerChoices.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/server_main.cpp (modified) * ThirdParty/JobMarket/src/unittests/Makefile.am (modified) * ThirdParty/JobMarket/src/unittests/WorkerPoolUnitTest.cpp (deleted) * ThirdParty/JobMarket/src/unittests/WorkerPoolUnitTest.hpp (deleted) * ThirdParty/JobMarket/tests/regression/Makefile.am (modified) * ThirdParty/JobMarket/tests/regression/testsuite-addingjobs.at (modified) * ThirdParty/JobMarket/tests/regression/testsuite-checkalive.at (deleted) * ThirdParty/JobMarket/tests/regression/testsuite-checkstate.at (modified) * ThirdParty/JobMarket/tests/regression/testsuite-completerun.at (modified) * ThirdParty/JobMarket/tests/regression/testsuite-enrollinpool.at (deleted) * ThirdParty/JobMarket/tests/regression/testsuite-falsehost.at (deleted) * ThirdParty/JobMarket/tests/regression/testsuite-getresults.at (modified) * ThirdParty/JobMarket/tests/regression/testsuite-numberworkers.at (deleted) * ThirdParty/JobMarket/tests/regression/testsuite-resubmitjobs.at (modified) * ThirdParty/JobMarket/tests/regression/testsuite-server-shutdown.at (modified) * ThirdParty/JobMarket/tests/regression/testsuite-server-worker.at (modified) * ThirdParty/JobMarket/tests/regression/testsuite.at (modified) Reduces JobMarket features for use in kubernetes clusters. - ... Mon, 11 Aug 2025 17:45:18 GMT Frederik Heber [aeec58] * ThirdParty/JobMarket/src/JobMarket/Pool/ServerPing.cpp (added) * ThirdParty/JobMarket/src/JobMarket/Pool/ServerPing.hpp (added) JobMarket: added worker's ServerPing. - the worker needs to check ... Mon, 11 Aug 2025 17:45:18 GMT Frederik Heber [e2f31d3] * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/WorkerPool.hpp (modified) JobMarket: PoolGuard checks also all other (idle) workers. Mon, 11 Aug 2025 17:45:18 GMT Frederik Heber [2c3ae5] * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/WorkerPool.hpp (modified) JobMarket: Extended PoolGuard to also check idle workers. Mon, 11 Aug 2025 17:45:18 GMT Frederik Heber [74d798] * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler_WorkerListener.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Listener.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Makefile.am (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/OperationQueue.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/WorkerPool.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/WorkerPool.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/ServerOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/ServerOptions.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/server_main.cpp (modified) JobMarket: Scheduler shutdown in extra thread. - The shutdown needs ... Mon, 11 Aug 2025 17:44:42 GMT Frederik Heber [950cd4] * ThirdParty/JobMarket/src/JobMarket/Pool/PoolWorker.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolWorker.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/WorkerOptions.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/WorkerOptions.hpp (modified) * ThirdParty/JobMarket/src/JobMarket/poolworker_main.cpp (modified) Added HealthProbeListener to PoolWorker. - this allows a simple tcp ... Mon, 11 Aug 2025 17:43:56 GMT Frederik Heber [e5f9e7] * k8s/README.md (added) * k8s/kustomization.yaml (added) * k8s/namespace.yaml (added) * k8s/registry-endpoints.yaml (added) * k8s/registry-service.yaml (added) * k8s/server-deployment.yaml (added) * k8s/server-service.yaml (added) * k8s/worker-deployment.yaml (added) * k8s/worker-service.yaml (added) Adds k8s files for running poolworker and server. Mon, 11 Aug 2025 17:43:56 GMT Frederik Heber [5e0f64] * docker/Dockerfile (added) * docker/README (added) * docker/dependencies_ubuntu18_04.txt (added) Added dockerfile to repository and how to build it. Mon, 11 Aug 2025 17:43:56 GMT Frederik Heber [454b555] * data/icons/Makefile.am (modified) * src/UIElements/Menu/Qt4/QMenu_tooltip.hpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Views/Qt4/ElementList/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/ElementList/QtObservedAtomObserver.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtObservedMoleculeObserver.hpp (modified) * src/UIElements/Views/Qt4/QDebugStream.hpp (modified) * src/UIElements/Views/Qt4/QtFragmentList.cpp (modified) * src/UIElements/Views/Qt4/QtGeometryList.cpp (modified) * src/UIElements/Views/Qt4/QtGeometryList.hpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.hpp (modified) * src/UIElements/Views/Qt4/QtLogBox.cpp (modified) * src/UIElements/Views/Qt4/QtLogBox.hpp (modified) * src/UIElements/Views/Qt4/QtNumericalItem.cpp (modified) * src/UIElements/Views/Qt4/QtNumericalItem.hpp (modified) * src/UIElements/Views/Qt4/QtShapeList.cpp (modified) Improved includes for Qt classes. - QT_CFLAGS needs to be set in ... Mon, 11 Aug 2025 17:43:56 GMT Frederik Heber [ce666c] * src/Element/elements_db.cpp (modified) Adds double/triple H bond distance and angle for S, P. - these are ... Mon, 11 Aug 2025 17:43:56 GMT Frederik Heber [641550] * src/Analysis/unittests/AnalysisBondsUnitTest.cpp (modified) * src/Graph/BondGraph.cpp (modified) * src/Graph/unittests/BondGraphUnitTest.cpp (modified) FIX: Fixes GetBondLength off-by-one. - in ad09292f6 we overlooked ... Mon, 11 Aug 2025 17:43:56 GMT Frederik Heber [c41ce0] * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Qt4/QtUIFactory.hpp (modified) * src/builder_init.cpp (modified) Adds qt_size and qt_position arguments to control Qt window size. - ... Mon, 11 Aug 2025 17:43:56 GMT Frederik Heber [6294b6] * ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified) * ThirdParty/mpqc_open/src/bin/mpqc/mpqc.h (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/MPQCJob_Work.cpp (modified) * src/Jobs/MPQCJob_binding.hpp (modified) MPQCJob mutes output on verbosity level 0 and unmutes else. - we ... Mon, 11 Aug 2025 17:43:53 GMT Frederik Heber [c099dc] * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) SetParserParameters prints old and new params. Sat, 16 Mar 2024 10:22:50 GMT Frederik Heber [19832d] * src/Graph/BondGraph.cpp (modified) * src/Graph/BondGraph.hpp (modified) BondGraph: returns 1. instead of -1. on miss. - when the symmetric ... Sat, 16 Mar 2024 10:22:34 GMT Frederik Heber [9782e20] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/BondifyAction.cpp (modified) * src/Actions/AtomAction/BondifyAction.def (modified) * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/UndoRedoHelpers.hpp (modified) * src/Bond/BondInfo.cpp (modified) * src/Bond/BondInfo.hpp (modified) * tests/regression/Atoms/Bondify/post/bondify-test.data (added) * tests/regression/Atoms/Bondify/pre/bondify-test.data (added) * tests/regression/Atoms/Bondify/testsuite-atoms-bondify.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) BondifyAction: added undo/redo. - DOC: fixed small typo in Action's ... Mon, 04 Mar 2024 21:34:12 GMT Frederik Heber [ad0929] * src/Graph/BondGraph.cpp (modified) FIX: BondGraph::GetBondLength() accessed off by one. Sun, 03 Mar 2024 10:13:48 GMT Frederik Heber [02f14d] * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) Adapting python regression tests to python3. - AT_TESTED cannot ... Sun, 03 Mar 2024 10:10:53 GMT Frederik Heber [399c69] * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/AddAction.def (modified) Rewrote AddAction to use UndoRedoHelpers. Tue, 27 Feb 2024 22:18:17 GMT Frederik Heber [0427d1] * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) FIX: ActionQueue no locked on CurrentAction access. - ... Wed, 24 Jan 2024 16:53:07 GMT Frederik Heber [d203d1e] * data/icons/Makefile.am (modified) FIX: generated icons in data nodist when no Qt. Wed, 24 Jan 2024 16:53:03 GMT Frederik Heber [5a479d] * src/Graph/Graph6Writer.cpp (modified) * src/Graph/Graph6Writer.hpp (modified) * src/Python/PythonScripting_impl.hpp (modified) * src/Python/getGraph6String.cpp (modified) * src/Python/modules.hpp (modified) Added python actions to generate all graph6 strings. - graph6 ... Wed, 24 Jan 2024 00:09:57 GMT Frederik Heber [d083cc] * tests/Python/AllActions/moltest.py (modified) * tests/Python/AllActions/moltest_check.py (modified) * tests/Python/AllActions/testsuite-python-allactions.at (modified) * tests/Python/ForceAnnealing/pre/ising_model_chain.py (modified) Python3: Test/Python changed. - print -> print() Wed, 24 Jan 2024 00:09:57 GMT Frederik Heber [6dde30] * ThirdParty/CodePatterns/m4/boost.m4 (modified) * ThirdParty/JobMarket/m4/boost.m4 (modified) Copying updates boost over to CodePatterns, JobMarket. Sun, 12 Nov 2023 18:08:27 GMT Frederik Heber [44ce58] * src/UIElements/Qt4/QtUIFactory.cpp (modified) FIX: solves xcb issues under ubuntu 22.04. - under Ubuntu 22.04 ... Thu, 02 Feb 2023 21:55:08 GMT Frederik Heber [9a992a] * ThirdParty/vmg/m4/boost.m4 (modified) * m4/boost.m4 (modified) Removed -lpython3.8 from boost.m4. Thu, 02 Feb 2023 20:19:46 GMT Frederik Heber [1b84b8] * data/icons/Makefile.am (modified) FIX: icons.qrc missing in dist file when compiled without qt. Thu, 02 Feb 2023 20:14:03 GMT Frederik Heber [f91f47] * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.cpp (modified) * ThirdParty/JobMarket/src/JobMarket/Pool/PoolGuard.hpp (modified) FIX: JobMarket's PoolGuard did not check for existing result. - ... Thu, 02 Feb 2023 20:13:38 GMT Frederik Heber [75a0cb] * ThirdParty/vmg/m4/boost.m4 (modified) * m4/boost.m4 (modified) Adding gcc 7.5 to boost.m4. Thu, 02 Feb 2023 13:31:56 GMT Frederik Heber [c53ae2] * ThirdParty/JobMarket/src/JobMarket/FragmentScheduler_WorkerListener.cpp (modified) FIX: WorkerListener tried to get result from new-joined worker. - ...