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alexxy/gromacs.git
2019-09-10 Paul BauerFix nightly build commit | commitdiff | tree | snapshot
2019-09-10 Paul BauerAdd method to extract clusters from trajectory commit | commitdiff | tree | snapshot
2019-09-10 M. Eric IrrgangFix parameter key look-up in gmxapi TPR reader. commit | commitdiff | tree | snapshot
2019-09-10 M. Eric IrrgangMake gmxcli pytest fixture more robust. commit | commitdiff | tree | snapshot
2019-09-10 Magnus LundborgMore templating of gmx_nb_free_energy_kernel() commit | commitdiff | tree | snapshot
2019-09-10 Szilárd PállEliminate raw force flags in do_force_lowlevel() commit | commitdiff | tree | snapshot
2019-09-10 Mark AbrahamUse more RAII semantics with t_commrec commit | commitdiff | tree | snapshot
2019-09-10 Christian BlauUse the current mass instead of massA in density fittin... commit | commitdiff | tree | snapshot
2019-09-10 Christian BlauAccount for reference density origin shift in pbc corre... commit | commitdiff | tree | snapshot
2019-09-10 Szilárd PállUse thread-MPI in the gpucomm matrix commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzCompositeSimulatorElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzCoordinate Propagators commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzStatePropagatorData: Introduced const box accessor... commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzAdd trivial const qualifiers to shellfc and EnergyOutput commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzConstraint element for the modular simulator commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállAssert the types of OpenCL kernels arguments commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállPass gmx::ForceFlags to CPU nbnxm dispatch code commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállPass the new gmx::ForceFlags to the nbnxm module commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRemove incorrect check with rf-zero commit | commitdiff | tree | snapshot
2019-09-09 Pascal MerzDomain decomposition and PME load balancing for modular... commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauRelative entropy as density similarity measure commit | commitdiff | tree | snapshot
2019-09-09 Paul BauerAdd gmx convert-trj commit | commitdiff | tree | snapshot
2019-09-09 Berk HessExtract Cartesian data from DDRankSetup commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRename DDSetup to DDGridSetup commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauAdd option to normalize densities prior to density... commit | commitdiff | tree | snapshot
2019-09-09 Berk HessClean up PME rank variables commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauAdding every N-steps option to densityfitting commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRefactor init_domain_decomposition() commit | commitdiff | tree | snapshot
2019-09-07 Pascal MerzMake pme_loadbal_do() independent of t_state commit | commitdiff | tree | snapshot
2019-09-07 Pascal MerzForceElement and ShellFCElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-06 Christian BlauAdding energy output field for density fitting commit | commitdiff | tree | snapshot
2019-09-06 Pascal MerzComputeGlobalsElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-06 Mark AbrahamClean up commrec uniformly commit | commitdiff | tree | snapshot
2019-09-06 Szilárd PállAdd gpuupdate and gpucomm OnDemand tokens commit | commitdiff | tree | snapshot
2019-09-06 Christian BlauPeriodic boundary correction for density fitting commit | commitdiff | tree | snapshot
2019-09-06 Berk HessExtract getting of DDRankSetup commit | commitdiff | tree | snapshot
2019-09-06 Berk HessAdd PP grid info to DDRankSetup commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzIntroduce topology class for modular simulator commit | commitdiff | tree | snapshot
2019-09-05 Mark AbrahamUpdate mdrun test comparison infrastructure commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzRename MicroState to StatePropagatorData for modular... commit | commitdiff | tree | snapshot
2019-09-05 Berk HessExtract DDRankSetup from gmx_domdec_comm_t commit | commitdiff | tree | snapshot
2019-09-05 Christian BlauAdd reference density file option to densityfitting commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzAdapt inheritance intendation to uncrustify commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzMake do_constrain_first() independent of t_state commit | commitdiff | tree | snapshot
2019-09-05 Berk HessSplit off getting of the DD setup commit | commitdiff | tree | snapshot
2019-09-04 Berk HessCollect settings for DD in DDSettings commit | commitdiff | tree | snapshot
2019-09-04 Berk HessExtract getting of DDSystemInfo commit | commitdiff | tree | snapshot
2019-09-04 Berk HessSimplify handling of DD bonded distances commit | commitdiff | tree | snapshot
2019-09-04 Berk HessMove constraint and bonded filtering info into DDSystemInfo commit | commitdiff | tree | snapshot
2019-09-04 Szilárd PállBump ARM HPC toolchain in post-submit to v19.3 commit | commitdiff | tree | snapshot
2019-09-04 Christian BlauFix double overload in LocalAtomSet code when gmx:... commit | commitdiff | tree | snapshot
2019-09-04 Szilárd PállAdd back a clang-tidy exception commit | commitdiff | tree | snapshot
2019-09-04 Christian BlauRead mrc file using file name commit | commitdiff | tree | snapshot
2019-09-04 Berk HessMove update grouping to DDSystemInfo commit | commitdiff | tree | snapshot
2019-09-04 Magnus LundborgInline functions of calculations of FE interaction... commit | commitdiff | tree | snapshot
2019-09-04 Berk HessChange DD pme force buffer to std::vector commit | commitdiff | tree | snapshot
2019-09-04 Berk HessInitialize all members of gmx_domdec_t commit | commitdiff | tree | snapshot
2019-09-04 Szilárd PállCentralize more MD/force shedule flags commit | commitdiff | tree | snapshot
2019-09-03 Berk HessExtract DDSystemInfo from gmx_domdec_comm_t commit | commitdiff | tree | snapshot
2019-09-03 Berk HessUnify manual and auto DD grid choices commit | commitdiff | tree | snapshot
2019-09-03 Berk HessRemove gmx_domdec_t from dd_choose_grid() commit | commitdiff | tree | snapshot
2019-09-03 Berk HessExtact UnitCellInfo from gmx_domdec_t commit | commitdiff | tree | snapshot
2019-09-03 M. Eric IrrgangPython wrapping code for gmxapi mdrun bindings. commit | commitdiff | tree | snapshot
2019-09-03 Pascal MerzIntroduce energy element for modular simulator commit | commitdiff | tree | snapshot
2019-09-03 Mark AbrahamSimplify energy-file comparisons in tests commit | commitdiff | tree | snapshot
2019-09-03 Artem ZhmurovAdd Parrinello-Rahman pressure coupling to CUDA Leap... commit | commitdiff | tree | snapshot
2019-09-02 Mark AbrahamMove initialization of clFFT commit | commitdiff | tree | snapshot
2019-09-02 Berk HessOnly use fshift when needed commit | commitdiff | tree | snapshot
2019-09-01 Christian BlauAdd checkpointing for MdModules commit | commitdiff | tree | snapshot
2019-08-30 Erik LindahlFix CPU detection and SIMD on modern Mac/cmake combos commit | commitdiff | tree | snapshot
2019-08-30 Christian BlauConstructing local atom sets for density fitting commit | commitdiff | tree | snapshot
2019-08-30 Mark AbrahamFix build matrices commit | commitdiff | tree | snapshot
2019-08-30 Christian BlauLocalAtomSet construction with vectors of gmx::index commit | commitdiff | tree | snapshot
2019-08-30 M. Eric IrrgangImport base code for Python-driven simulation from... commit | commitdiff | tree | snapshot
2019-08-30 Magnus LundborgChanged some variables from SCReal to real in FE kernel. commit | commitdiff | tree | snapshot
2019-08-30 Christian BlauImplementing the density fitting force provider commit | commitdiff | tree | snapshot
2019-08-29 Erik LindahlSome quotes I bumped into last week commit | commitdiff | tree | snapshot
2019-08-29 Mark AbrahamMore quotes commit | commitdiff | tree | snapshot
2019-08-28 Pascal MerzIntroduce MicroState for modular simulator commit | commitdiff | tree | snapshot
2019-08-28 Pascal MerzIntroduce signallers for modular integrator commit | commitdiff | tree | snapshot
2019-08-28 Paul BauerFix return value commit | commitdiff | tree | snapshot
2019-08-28 Paul BauerHave selections available for mdrun only commit | commitdiff | tree | snapshot
2019-08-28 Mark AbrahamFix integration issues commit | commitdiff | tree | snapshot
2019-08-28 Pascal MerzIntroduce the main modular simulator interfaces and... commit | commitdiff | tree | snapshot
2019-08-28 Paul BauerChange tolerance for normal mode tests commit | commitdiff | tree | snapshot
2019-08-28 Mark AbrahamImproved usability of grompp by rejecting more invalid... commit | commitdiff | tree | snapshot
2019-08-28 Szilárd PállAdd clang-tidy nightly test with SIMD + OpenCL commit | commitdiff | tree | snapshot
2019-08-28 Szilárd PállMove nonbonded GPU wait timing into the GPU module commit | commitdiff | tree | snapshot
2019-08-27 M. Eric IrrgangAdd sample_restraint Python tests to `check` target. commit | commitdiff | tree | snapshot
2019-08-27 Mark AbrahamAdd integration tests for exact restarts commit | commitdiff | tree | snapshot
2019-08-27 Christian BlauAdd density fitting parameters commit | commitdiff | tree | snapshot
2019-08-27 Christian BlauAccess to GaussTransform3D data commit | commitdiff | tree | snapshot
2019-08-27 Christian BlauAdd index group option to density fitting commit | commitdiff | tree | snapshot
2019-08-27 M. Eric IrrgangRemove unused forward declarations. commit | commitdiff | tree | snapshot
2019-08-26 Paul BauerRemove section checking api level commit | commitdiff | tree | snapshot
2019-08-26 Mark AbrahamMake FEP rerun tests cover the intended lambda space commit | commitdiff | tree | snapshot
2019-08-26 Paul BauerRemove installed headers from CMake commit | commitdiff | tree | snapshot
2019-08-26 Artem ZhmurovAdd temperature coupling to CUDA Leap-Frog integrator commit | commitdiff | tree | snapshot
2019-08-26 M. Eric IrrgangRearrange exposure of gmxapicompat simulation input... commit | commitdiff | tree | snapshot
2019-08-26 Mark AbrahamConverted a CUDA config to use clang host-only compilation commit | commitdiff | tree | snapshot
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