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(edit) @bcc29ca   5 months frederik.heber Splits off Undo mark actions. - Undo action has again no parameters … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1c355bf   5 months frederik.heber Increases image size of present icons. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @e0feb3   5 months frederik.heber Increases size of icons in toolbar. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5718cc   5 months frederik.heber Ignoring VScode stuff. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9cdab3   5 months frederik.heber Adds context menu "atom" to GLWorldView. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ae9ad6   5 months frederik.heber Removes check in FragmentationAutomation's ReceiveResults. - we can … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ab2e834   5 months frederik.heber Reduces JobMarket features for use in kubernetes clusters. - removes … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @aeec58   5 months frederik.heber JobMarket: added worker's ServerPing. - the worker needs to check … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @e2f31d3   5 months frederik.heber JobMarket: PoolGuard checks also all other (idle) workers. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @2c3ae5   5 months frederik.heber JobMarket: Extended PoolGuard to also check idle workers. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @74d798   5 months frederik.heber JobMarket: Scheduler shutdown in extra thread. - The shutdown needs … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @950cd4   5 months frederik.heber Added HealthProbeListener to PoolWorker. - this allows a simple tcp … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @e5f9e7   5 months frederik.heber Adds k8s files for running poolworker and server. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5e0f64   5 months frederik.heber Added dockerfile to repository and how to build it. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @454b555   5 months frederik.heber Improved includes for Qt classes. - QT_CFLAGS needs to be set in … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ce666c   5 months frederik.heber Adds double/triple H bond distance and angle for S, P. - these are … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @641550   5 months frederik.heber FIX: Fixes GetBondLength off-by-one. - in ad09292f6 we overlooked … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c41ce0   5 months frederik.heber Adds qt_size and qt_position arguments to control Qt window size. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @6294b6   5 months frederik.heber MPQCJob mutes output on verbosity level 0 and unmutes else. - we … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c099dc   5 months frederik.heber SetParserParameters prints old and new params. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @19832d   22 months frederik.heber BondGraph: returns 1. instead of -1. on miss. - when the symmetric … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9782e20   22 months frederik.heber BondifyAction: added undo/redo. - DOC: fixed small typo in Action's … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ad0929   22 months frederik.heber FIX: BondGraph::GetBondLength() accessed off by one. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @02f14d   22 months frederik.heber Adapting python regression tests to python3. - AT_TESTED cannot … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @399c69   22 months frederik.heber Rewrote AddAction to use UndoRedoHelpers. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0427d1   23 months frederik.heber FIX: ActionQueue no locked on CurrentAction access. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d203d1e   2 years frederik.heber FIX: generated icons in data nodist when no Qt. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5a479d   2 years frederik.heber Added python actions to generate all graph6 strings. - graph6 strings … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d083cc   2 years frederik.heber Python3: Test/Python changed. - print -> print() Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @6dde30   2 years frederik.heber Copying updates boost over to CodePatterns, JobMarket. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @44ce58   2 years frederik.heber FIX: solves xcb issues under ubuntu 22.04. - under Ubuntu 22.04 (with … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9a992a   3 years frederik.heber Removed -lpython3.8 from boost.m4. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1b84b8   3 years frederik.heber FIX: icons.qrc missing in dist file when compiled without qt. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @f91f47   3 years frederik.heber FIX: JobMarket's PoolGuard did not check for existing result. - when … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @75a0cb   3 years frederik.heber Adding gcc 7.5 to boost.m4. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c53ae2   3 years frederik.heber FIX: WorkerListener tried to get result from new-joined worker. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d91a8f   3 years frederik.heber Added ClearHomologiesAction. - this is necessary during sampling … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @fb08cc   3 years frederik.heber Increases precision of distance-energy table. - PotentialTrainer's … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @80bf6e   3 years frederik.heber FIX: GeneratePotentialsAction generates all combination. Merge with … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @78e5cf   3 years frederik.heber Graph6Writer::write_elementlist uses least connected non-hydrogen. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1d9586   3 years frederik.heber Adding gcc 9.4 to toolset, -mt-x64 to find_libs. - this fixes issues … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @745290   3 years frederik.heber Revert "FIX: updates to m4/boost.m4." This reverts commit … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c8a442   3 years frederik.heber FIX: posix:time needs to use milliseconds. - floating-point seconds … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @67afa3   3 years frederik.heber FIX: updates to m4/boost.m4. - toolset updates to gcc 7.5 - removing … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @894040   3 years frederik.heber temp: merge with 1ca493a2 Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1c0b0b   3 years frederik.heber Graph6Writer::write_elementlist uses BFS from boundary atom. - the … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0daef6   3 years frederik.heber Added missing boost_chrono lib dep. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @30def8   3 years frederik.heber FIX: CommandLineParser's implicit argument does not work anymore. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @f71fc8   3 years frederik.heber FIX: SphericalPointDistribution used wrong type in default return. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @fc38cb   3 years frederik.heber Fixing MPI calls for 3.0. - MPI_ErrorHandler_set has been deprecated. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @91793c   3 years frederik.heber Update to boost 1.69. - boost.m4 from … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @82e5fb   5 years frederik.heber Added option error-file to fit potential actions. - DOCU: Added … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @889067e   5 years frederik.heber Added force-overwrite to OutputAsAction. - DOCU: Also added … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @4b2207   5 years frederik.heber FIX: SaveEnergiesAction did not use correct units. - temperature was … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @20fc6f   5 years frederik.heber FIX: PotentialTrainer always ignored take-best-of param. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9b0dcd   5 years frederik.heber Added potential-list argument to GeneratePotentialsAction. - DOCU: … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c98620   5 years frederik.heber FIX: StreamFactory did not set BindingModel. - we streamed into a … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @698185   5 years frederik.heber FIX: Smaller fixes to CompoundPotential. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @b3bd7d   5 years frederik.heber TEST: Added regression tests for fitting compound potential. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @55c494   5 years frederik.heber Added GeneratePotentialsAction. - this generates all potential … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @15fc6a   5 years frederik.heber TEST: Added tersoff fit-potential test. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c4afdf3   5 years frederik.heber Extended BindingModel by comparators. - this allows placing them in … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @3f8238   5 years frederik.heber Added number of particle types getter to EmpiricalPotential. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0c8989   5 years frederik.heber Enhanced assert message for IndexedVectors. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9c5b79   5 years frederik.heber DOCU: Updated FitCompoundPotentialAction's call. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1e490ec   5 years frederik.heber tempcommit: Removed sys.exit() in pymolecuilder test. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @923ce2   5 years frederik.heber Added get_masses to python functionality. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ecc050   5 years frederik.heber pyMoleCuilder's wait() has return value. - tells whether actions have … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @8c9cce   5 years frederik.heber Numpy exporters are fully operational. - TESTS: added test on working … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7ca7d5d   5 years frederik.heber Adding NUMPY cppflags, ldflags, and libs. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @867fb5   5 years frederik.heber Added BOOST_NUMPY to boost.m4. - we know require boost 1.64 Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7b1824   5 years frederik.heber Exporting numpy getter/setter for positions, velocities, forces. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @6b7765   5 years frederik.heber Added small lib to capture stdout and stderr in jupyter. - we need to … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @999eaf   5 years frederik.heber Added EvaluateStabilityAction to estimate a molecule's stability. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5aa337   5 years frederik.heber FIX: HomologyGraph did not heed bond degree correctly. - the graph … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @564f17   5 years frederik.heber Extended HomologyContainer::value_t by fragment energy. - renamed … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @e0e77e   5 years frederik.heber Switch off defragmenting of World's atomic id pool. - with increased … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @2390e6   5 years frederik.heber SaturateAction may use outer shell information. - when considering … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @87c1cc   5 years frederik.heber FIX: NotAtomByElementAction used atom ptr instead of ids for undo state. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d54e37   5 years frederik.heber FIX: PopAtomAction must not store atom ptr but atom ids for undoing. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7df863   5 years frederik.heber Added repr to all boost python vector instances. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7d2ee1   5 years frederik.heber ActionHistory's marked states is now a stack. - i.e. multiple marks … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @3b7834   5 years frederik.heber DOC: Made note on selecting molecule before adding atom. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0fbea3   5 years frederik.heber FIX: set all analysis actions hasUndo to false. - none of these … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0ec9f5   5 years frederik.heber Added UndoMarkAction. NOTE: This action is necessary as not all … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5061d9   5 years frederik.heber Added action to print selected atoms as graph6 string. - added … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @cd79d0   5 years frederik.heber Undo and Redo state debug info about involved action. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0a1461   5 years frederik.heber FIX: Polyhedra of N=3 did not rescale to bondlength in 2nd comp. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5196ca   5 years frederik.heber Making out-of-bounds access in Element's tables more explicit. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ff2c52   5 years frederik.heber ParseHomologies action lists values and their energy range per key. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9171d8   5 years frederik.heber Using lowest contribution found in homology container. - also listing … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1be100   5 years frederik.heber FIX: Several small errors in Graph6Reader. - off-by-one error with … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d951a5   5 years frederik.heber FIX: Small changes to ChemicalSpaceEvaluatorAction. - discarding … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0f9eb0   5 years frederik.heber Modified fstream checks to good() or eof(). - not using != or == NULL. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @49874c   5 years frederik.heber FIX: Needed to remove some boost::cref in ..Descriptors. - gcc … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c18a79   5 years frederik.heber JobMarket: Small change to OperationsQueue. - boost::bind is unable … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @77c4a0   5 years frederik.heber Observable_protector requires noexcept(false). - otherwise we cannot … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @2b88eb   5 years frederik.heber FIX: CheckLock in AtomicInstance test did not check locking properly. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @f01bb3   5 years frederik.heber CppUnit detected by pkg-config as fallback. - ubunntu 18.04 no longer … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c30959   5 years frederik.heber BondAddAction also adds to molecule. - NOTE: This basically does … Candidate_v1.7.0 Candidate_v1.7.1 stable
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