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(edit) @13e5be   5 days frederik.heber Set version to 1.7.0. - MoleCuilder library is now 19:0:0. - Codename … stable v1.7.0
(edit) @91c409   5 days frederik.heber TESTFIX: Fixes integration jobs. - also changes to due new k8s setup … Candidate_v1.7.0 stable
(edit) @15678e   6 weeks frederik.heber TESTFIX: mpqc-jobs fixed with new k8s working mode. - we forgot to … Candidate_v1.7.0 stable
(edit) @c012a1   6 weeks frederik.heber FIX: Boxmaker.py converted to python3. Candidate_v1.7.0 stable
(edit) @26cfa51   6 weeks frederik.heber FIX: Adds missing default options to options.dat. Candidate_v1.7.0 stable
(edit) @70975a   6 weeks frederik.heber FIX: Graph6ReaderUnitTest had wrong graph6 string. Candidate_v1.7.0 stable
(edit) @bd4732   6 weeks frederik.heber VMG: LibraryForceSinus(Unit)Test crash. - removed those tests for now. Candidate_v1.7.0 stable
(edit) @e9f307   6 weeks frederik.heber MPQC_OPEN: fix validation testsuite after output muting. - our muting … Candidate_v1.7.0 stable
(edit) @9259c3   6 weeks frederik.heber MPQC_OPEN: Fixes unit tests. - several unit tests programs actually … Candidate_v1.7.0 stable
(edit) @9f1c84   6 weeks frederik.heber VMG: OMPI 2.1.1 has issues on writing files in parallel. - for this … Candidate_v1.7.0 stable
(edit) @5d18f3   6 weeks frederik.heber FIX: PotentialTrainer did not heed take-best correctly. - we used the … Candidate_v1.7.0 stable
(edit) @5b8c49   6 weeks frederik.heber FIX: fixes QtPotentialList not getting notified about … Candidate_v1.7.0 stable
(edit) @6762b2   6 weeks frederik.heber FIX: CodePattern's Registry has virtual (un)register functions. - we … Candidate_v1.7.0 stable
(edit) @85dd16   6 weeks frederik.heber Adds new tab "All potentials". - tab lists all potentials from … Candidate_v1.7.0 stable
(edit) @a4b917   6 weeks frederik.heber Adds add and remove potential actions. - DOC: Adds missing actions to … Candidate_v1.7.0 stable
(edit) @a0d8aa   2 months frederik.heber PotentialFactory exposes particle type numbers. - Also, potentials … Candidate_v1.7.0 stable
(edit) @e83114   2 months frederik.heber StreamFactory_EmpiricalPotential creates potential instances with … Candidate_v1.7.0 stable
(edit) @72b6d7   2 months frederik.heber SerializablePotential's parameters_t is taken from FunctionModel. - … Candidate_v1.7.0 stable
(edit) @5a255af   2 months frederik.heber FIX: deserialized EmpiricalPotential lacked parameters. - with the … Candidate_v1.7.0 stable
(edit) @476781   2 months frederik.heber FIX: fixes several issues in QtHomologyList related to plotting. - … Candidate_v1.7.0 stable
(edit) @d56114   2 months frederik.heber TESTFIX: very tiny changes in VerletIntegration. - Changes in the … Candidate_v1.7.0 stable
(edit) @454d7a   2 months frederik.heber TESTFIX: adapts regression test on changed temperature units. - This … Candidate_v1.7.0 stable
(edit) @a93896   2 months frederik.heber Ignores pyMoleCuilder import in python script. - TEST: LoadSession … Candidate_v1.7.0 stable
(edit) @9928ece   2 months frederik.heber DOCFIX: fixes wrong linkends for potentials. - also changes the main … Candidate_v1.7.0 stable
(edit) @dfe653   2 months frederik.heber TESTFIX: Finalizes evaluate stability regression test. - recomputed … Candidate_v1.7.0 stable
(edit) @d25515   3 months frederik.heber TESTFIX: Finalizes pair correlation agains element regression test … Candidate_v1.7.0 stable
(edit) @f5e28b   3 months frederik.heber TESTFIX: Fixes graph6 string printing regression test case. - This … Candidate_v1.7.0 stable
(edit) @400ee4   3 months frederik.heber TESTFIX: finalizes regression test cases for atom neighbor selection. … Candidate_v1.7.0 stable
(edit) @9175c8   3 months frederik.heber TESTFIX: select random number of atoms test cases finalized. - the … Candidate_v1.7.0 stable
(edit) @1e6591   3 months frederik.heber FIX: Saturating nitrogen produces very slight changed coordinates. Candidate_v1.7.0 stable
(edit) @463bfb   3 months frederik.heber FIX: SaturateAction had typo in default. - this originated in 2390e63956. Candidate_v1.7.0 stable
(edit) @780bfa   3 months frederik.heber FIX: FormatParserStorage did not add parser instance on SetOutput. - … Candidate_v1.7.0 stable
(edit) @bcc29ca   3 months frederik.heber Splits off Undo mark actions. - Undo action has again no parameters … Candidate_v1.7.0 stable
(edit) @1c355bf   3 months frederik.heber Increases image size of present icons. Candidate_v1.7.0 stable
(edit) @e0feb3   3 months frederik.heber Increases size of icons in toolbar. Candidate_v1.7.0 stable
(edit) @5718cc   3 months frederik.heber Ignoring VScode stuff. Candidate_v1.7.0 stable
(edit) @9cdab3   3 months frederik.heber Adds context menu "atom" to GLWorldView. Candidate_v1.7.0 stable
(edit) @ae9ad6   3 months frederik.heber Removes check in FragmentationAutomation's ReceiveResults. - we can … Candidate_v1.7.0 stable
(edit) @ab2e834   3 months frederik.heber Reduces JobMarket features for use in kubernetes clusters. - removes … Candidate_v1.7.0 stable
(edit) @aeec58   3 months frederik.heber JobMarket: added worker's ServerPing. - the worker needs to check … Candidate_v1.7.0 stable
(edit) @e2f31d3   3 months frederik.heber JobMarket: PoolGuard checks also all other (idle) workers. Candidate_v1.7.0 stable
(edit) @2c3ae5   3 months frederik.heber JobMarket: Extended PoolGuard to also check idle workers. Candidate_v1.7.0 stable
(edit) @74d798   3 months frederik.heber JobMarket: Scheduler shutdown in extra thread. - The shutdown needs … Candidate_v1.7.0 stable
(edit) @950cd4   3 months frederik.heber Added HealthProbeListener to PoolWorker. - this allows a simple tcp … Candidate_v1.7.0 stable
(edit) @e5f9e7   3 months frederik.heber Adds k8s files for running poolworker and server. Candidate_v1.7.0 stable
(edit) @5e0f64   3 months frederik.heber Added dockerfile to repository and how to build it. Candidate_v1.7.0 stable
(edit) @454b555   3 months frederik.heber Improved includes for Qt classes. - QT_CFLAGS needs to be set in … Candidate_v1.7.0 stable
(edit) @ce666c   3 months frederik.heber Adds double/triple H bond distance and angle for S, P. - these are … Candidate_v1.7.0 stable
(edit) @641550   3 months frederik.heber FIX: Fixes GetBondLength off-by-one. - in ad09292f6 we overlooked … Candidate_v1.7.0 stable
(edit) @c41ce0   3 months frederik.heber Adds qt_size and qt_position arguments to control Qt window size. - … Candidate_v1.7.0 stable
(edit) @6294b6   3 months frederik.heber MPQCJob mutes output on verbosity level 0 and unmutes else. - we … Candidate_v1.7.0 stable
(edit) @c099dc   3 months frederik.heber SetParserParameters prints old and new params. Candidate_v1.7.0 stable
(edit) @19832d   20 months frederik.heber BondGraph: returns 1. instead of -1. on miss. - when the symmetric … Candidate_v1.7.0 stable
(edit) @9782e20   20 months frederik.heber BondifyAction: added undo/redo. - DOC: fixed small typo in Action's … Candidate_v1.7.0 stable
(edit) @ad0929   20 months frederik.heber FIX: BondGraph::GetBondLength() accessed off by one. Candidate_v1.7.0 stable
(edit) @02f14d   20 months frederik.heber Adapting python regression tests to python3. - AT_TESTED cannot … Candidate_v1.7.0 stable
(edit) @399c69   20 months frederik.heber Rewrote AddAction to use UndoRedoHelpers. Candidate_v1.7.0 stable
(edit) @0427d1   20 months frederik.heber FIX: ActionQueue no locked on CurrentAction access. - … Candidate_v1.7.0 stable
(edit) @d203d1e   21 months frederik.heber FIX: generated icons in data nodist when no Qt. Candidate_v1.7.0 stable
(edit) @5a479d   21 months frederik.heber Added python actions to generate all graph6 strings. - graph6 strings … Candidate_v1.7.0 stable
(edit) @d083cc   21 months frederik.heber Python3: Test/Python changed. - print -> print() Candidate_v1.7.0 stable
(edit) @6dde30   21 months frederik.heber Copying updates boost over to CodePatterns, JobMarket. Candidate_v1.7.0 stable
(edit) @44ce58   2 years frederik.heber FIX: solves xcb issues under ubuntu 22.04. - under Ubuntu 22.04 (with … Candidate_v1.7.0 stable
(edit) @9a992a   3 years frederik.heber Removed -lpython3.8 from boost.m4. Candidate_v1.7.0 stable
(edit) @1b84b8   3 years frederik.heber FIX: icons.qrc missing in dist file when compiled without qt. Candidate_v1.7.0 stable
(edit) @f91f47   3 years frederik.heber FIX: JobMarket's PoolGuard did not check for existing result. - when … Candidate_v1.7.0 stable
(edit) @75a0cb   3 years frederik.heber Adding gcc 7.5 to boost.m4. Candidate_v1.7.0 stable
(edit) @c53ae2   3 years frederik.heber FIX: WorkerListener tried to get result from new-joined worker. - … Candidate_v1.7.0 stable
(edit) @d91a8f   3 years frederik.heber Added ClearHomologiesAction. - this is necessary during sampling … Candidate_v1.7.0 stable
(edit) @fb08cc   3 years frederik.heber Increases precision of distance-energy table. - PotentialTrainer's … Candidate_v1.7.0 stable
(edit) @80bf6e   3 years frederik.heber FIX: GeneratePotentialsAction generates all combination. Merge with … Candidate_v1.7.0 stable
(edit) @78e5cf   3 years frederik.heber Graph6Writer::write_elementlist uses least connected non-hydrogen. - … Candidate_v1.7.0 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 stable
(edit) @745290   3 years frederik.heber Revert "FIX: updates to m4/boost.m4." This reverts commit … Candidate_v1.7.0 stable
(edit) @c8a442   3 years frederik.heber FIX: posix:time needs to use milliseconds. - floating-point seconds … Candidate_v1.7.0 stable
(edit) @67afa3   3 years frederik.heber FIX: updates to m4/boost.m4. - toolset updates to gcc 7.5 - removing … Candidate_v1.7.0 stable
(edit) @894040   3 years frederik.heber temp: merge with 1ca493a2 Candidate_v1.7.0 stable
(edit) @1c0b0b   3 years frederik.heber Graph6Writer::write_elementlist uses BFS from boundary atom. - the … Candidate_v1.7.0 stable
(edit) @0daef6   3 years frederik.heber Added missing boost_chrono lib dep. Candidate_v1.7.0 stable
(edit) @30def8   3 years frederik.heber FIX: CommandLineParser's implicit argument does not work anymore. Candidate_v1.7.0 stable
(edit) @f71fc8   3 years frederik.heber FIX: SphericalPointDistribution used wrong type in default return. Candidate_v1.7.0 stable
(edit) @fc38cb   3 years frederik.heber Fixing MPI calls for 3.0. - MPI_ErrorHandler_set has been deprecated. Candidate_v1.7.0 stable
(edit) @91793c   3 years frederik.heber Update to boost 1.69. - boost.m4 from … Candidate_v1.7.0 stable
(edit) @82e5fb   4 years frederik.heber Added option error-file to fit potential actions. - DOCU: Added … Candidate_v1.7.0 stable
(edit) @889067e   4 years frederik.heber Added force-overwrite to OutputAsAction. - DOCU: Also added … Candidate_v1.7.0 stable
(edit) @4b2207   4 years frederik.heber FIX: SaveEnergiesAction did not use correct units. - temperature was … Candidate_v1.7.0 stable
(edit) @20fc6f   4 years frederik.heber FIX: PotentialTrainer always ignored take-best-of param. Candidate_v1.7.0 stable
(edit) @9b0dcd   4 years frederik.heber Added potential-list argument to GeneratePotentialsAction. - DOCU: … Candidate_v1.7.0 stable
(edit) @c98620   4 years frederik.heber FIX: StreamFactory did not set BindingModel. - we streamed into a … Candidate_v1.7.0 stable
(edit) @698185   4 years frederik.heber FIX: Smaller fixes to CompoundPotential. Candidate_v1.7.0 stable
(edit) @b3bd7d   4 years frederik.heber TEST: Added regression tests for fitting compound potential. Candidate_v1.7.0 stable
(edit) @55c494   4 years frederik.heber Added GeneratePotentialsAction. - this generates all potential … Candidate_v1.7.0 stable
(edit) @15fc6a   4 years frederik.heber TEST: Added tersoff fit-potential test. Candidate_v1.7.0 stable
(edit) @c4afdf3   4 years frederik.heber Extended BindingModel by comparators. - this allows placing them in … Candidate_v1.7.0 stable
(edit) @3f8238   4 years frederik.heber Added number of particle types getter to EmpiricalPotential. Candidate_v1.7.0 stable
(edit) @0c8989   4 years frederik.heber Enhanced assert message for IndexedVectors. Candidate_v1.7.0 stable
(edit) @9c5b79   4 years frederik.heber DOCU: Updated FitCompoundPotentialAction's call. Candidate_v1.7.0 stable
(edit) @1e490ec   4 years frederik.heber tempcommit: Removed sys.exit() in pymolecuilder test. Candidate_v1.7.0 stable
(edit) @923ce2   4 years frederik.heber Added get_masses to python functionality. Candidate_v1.7.0 stable
(edit) @ecc050   4 years frederik.heber pyMoleCuilder's wait() has return value. - tells whether actions have … Candidate_v1.7.0 stable
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