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alexxy/gromacs.git
2020-11-24 Paul BauerMerge branch 'origin/release-2021' into merge-2021... commit | commitdiff | tree | snapshot
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... commit | commitdiff | tree | snapshot
2020-11-24 Paul BauerFix gmx h2order -d option commit | commitdiff | tree | snapshot
2020-11-24 Erik LindahlMake sure frexp() returns correct for argument 0.0 commit | commitdiff | tree | snapshot
2020-11-24 Artem ZhmurovImprove handling of CUDA API errors commit | commitdiff | tree | snapshot
2020-11-23 Paul BauerFixes for Intel and container build fixes commit | commitdiff | tree | snapshot
2020-11-23 Magnus LundborgProperly check if there are perturbed constraints or... commit | commitdiff | tree | snapshot
2020-11-23 Artem ZhmurovMake corresponding device active before each TestDevice... commit | commitdiff | tree | snapshot
2020-11-23 M. Eric IrrgangLook for the various possible names of the gromacs... commit | commitdiff | tree | snapshot
2020-11-23 Artem ZhmurovSeparate VV first and second steps from MD loop commit | commitdiff | tree | snapshot
2020-11-23 Artem ZhmurovRemove coolquote that sounds offensive without context commit | commitdiff | tree | snapshot
2020-11-22 Christoph Junghanscmake: add trxio.h to legacy api interface commit | commitdiff | tree | snapshot
2020-11-20 Paul BauerFix missing copyright changes commit | commitdiff | tree | snapshot
2020-11-20 M. Eric IrrgangCreate CMake targets for each of the modules. commit | commitdiff | tree | snapshot
2020-11-18 M. Eric IrrgangReplace gmxapi `erroroutput` with `stderr` and `stdout` commit | commitdiff | tree | snapshot
2020-11-17 Artem ZhmurovUse lambdas to get the list of PBC names from the map... commit | commitdiff | tree | snapshot
2020-11-17 M. Eric IrrgangSeparate the testutils module. commit | commitdiff | tree | snapshot
2020-11-17 Joe JordanRemove some extraneous compiler flags from nblib commit | commitdiff | tree | snapshot
2020-11-16 M. Eric Irrganggmxapi versioning updates. commit | commitdiff | tree | snapshot
2020-11-13 M. Eric IrrgangBe more explicit about build-tree-only dependencies. commit | commitdiff | tree | snapshot
2020-11-13 Gilles GouaillardetDetect ARM SVE Vector length if possible commit | commitdiff | tree | snapshot
2020-11-13 M. Eric IrrgangProvide a catch-all target for library modules. commit | commitdiff | tree | snapshot
2020-11-12 Paul BauerFix thread mpi linking for mdrun only build commit | commitdiff | tree | snapshot
2020-11-12 M. Eric IrrgangProvide common library headers through new CMake target. commit | commitdiff | tree | snapshot
2020-11-12 Paul BauerRestore correct dynamics linking behaviour commit | commitdiff | tree | snapshot
2020-11-11 Paul BauerFix gmx do_dssp CHARMM support commit | commitdiff | tree | snapshot
2020-11-11 Szilárd PállFix gcc 9 "warning: ‘unused’ attribute ignored" commit | commitdiff | tree | snapshot
2020-11-11 Paul BauerFix segmentation fault in gmx pairdist commit | commitdiff | tree | snapshot
2020-11-11 Andrey AlekseenkoMake eelType and evdwType scoped enums, + cleanup commit | commitdiff | tree | snapshot
2020-11-11 Paul BauerSecond GROMACS 2021 beta release commit | commitdiff | tree | snapshot
2020-11-11 Berk HessUpdate gmx msd documentation commit | commitdiff | tree | snapshot
2020-11-10 Andrey AlekseenkoFix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin... commit | commitdiff | tree | snapshot
2020-11-10 Paul BauerDisable failing NB-LIB listed forces tests commit | commitdiff | tree | snapshot
2020-11-10 kanduriNBLIB: Fix build warning from uninitialized array commit | commitdiff | tree | snapshot
2020-11-10 Szilárd PállGPU codepath cycle counting fixes commit | commitdiff | tree | snapshot
2020-11-10 Mark AbrahamAdd move operations to GpuHaloExchange commit | commitdiff | tree | snapshot
2020-11-10 Berk HessFix dHdl and foreign energy clearing at checkpointing commit | commitdiff | tree | snapshot
2020-11-10 Pascal MerzFix MTTK constant energy bugs commit | commitdiff | tree | snapshot
2020-11-09 Andrey AlekseenkoAdd SYCL implementation of LeapFrogGpu commit | commitdiff | tree | snapshot
2020-11-09 Joe JordanAdd backend for nblib listed forces API commit | commitdiff | tree | snapshot
2020-11-09 Paul BauerUse images from GitLab docker repository commit | commitdiff | tree | snapshot
2020-11-09 Andrey AlekseenkoFix intemittent MdrunIOTests segfault commit | commitdiff | tree | snapshot
2020-11-09 Artem ZhmurovRemove source file that is no longer in use commit | commitdiff | tree | snapshot
2020-11-09 Szilárd PállFix cycle counting in StatePropagatorDataGpu commit | commitdiff | tree | snapshot
2020-11-09 Berk HessMove implementation to cpp file commit | commitdiff | tree | snapshot
2020-11-09 Alan GrayUse dynamically allocated unique pointers for GPU halo... commit | commitdiff | tree | snapshot
2020-11-09 M. Eric IrrgangHelp clients find dependencies of imported CMake targets. commit | commitdiff | tree | snapshot
2020-11-06 Andrey AlekseenkoSuggest environment variable to limit visible SYCL... commit | commitdiff | tree | snapshot
2020-11-06 Artem ZhmurovFix doxygen comments formattig in update.h commit | commitdiff | tree | snapshot
2020-11-05 Andrey AlekseenkoSlightly refactor AmdZen1 detection code commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerAllow pdb2gmx to handle cyclic molecules commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerAllow CUDA build tests to succeed without GPU commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerMerge branch 'origin/release-2021' into merge-2021... commit | commitdiff | tree | snapshot
2020-11-05 Mark AbrahamStop showing wrong README on GitHub front page commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerLimit parallelism in Github CI commit | commitdiff | tree | snapshot
2020-11-05 Berk HessDisable MTS with SD integrator commit | commitdiff | tree | snapshot
2020-11-05 Magnus LundborgSet pbcatom_input in order to pass later checks commit | commitdiff | tree | snapshot
2020-11-05 Berk HessCopy position restraint parameters with MTS commit | commitdiff | tree | snapshot
2020-11-05 Mark AbrahamImprove issues with CUDA interacting with std flags commit | commitdiff | tree | snapshot
2020-11-04 Alan GrayAllow GPU update without GPU DD commit | commitdiff | tree | snapshot
2020-11-04 Mark AbrahamFix use of config.h in halo exchange tests commit | commitdiff | tree | snapshot
2020-11-04 Mark AbrahamRemove logging from hardware detection commit | commitdiff | tree | snapshot
2020-11-04 Joe JordanNBLIB listed forces API update commit | commitdiff | tree | snapshot
2020-11-04 M. Eric IrrgangEstablish `api/` as the home for installed headers. commit | commitdiff | tree | snapshot
2020-11-03 Alan GrayAdd more halo exchange unit test variations commit | commitdiff | tree | snapshot
2020-11-03 Szilárd PállAdd missing wallcycle_stop commit | commitdiff | tree | snapshot
2020-11-03 Alan GrayExtend halo exchange unit test to GPU codepath commit | commitdiff | tree | snapshot
2020-11-03 Gilles Gouaillardettiming: try to directly retrieve gmx_cycles_calibrate... commit | commitdiff | tree | snapshot
2020-11-03 Magnus LundborgRemove TODO regarding AWH cover threshold along lambda... commit | commitdiff | tree | snapshot
2020-11-03 Artem ZhmurovMake the message why GPU bondeds are not available... commit | commitdiff | tree | snapshot
2020-11-03 Paul BauerAdd Clang CUDA build to CI commit | commitdiff | tree | snapshot
2020-11-02 ejjordanUpdate to nblib non-bonded backend commit | commitdiff | tree | snapshot
2020-11-02 Andrey AlekseenkoRework handling of PATH-like variables in GMXRC.bash/zsh commit | commitdiff | tree | snapshot
2020-11-02 M. Eric IrrgangRemove an unnecessary transitive dependency of imported... commit | commitdiff | tree | snapshot
2020-10-30 Paul BauerFix unused variable warnings commit | commitdiff | tree | snapshot
2020-10-30 Paul BauerAdd missing fix for Clang CUDA commit | commitdiff | tree | snapshot
2020-10-30 Paul BauerFix build issues with Clang CUDA commit | commitdiff | tree | snapshot
2020-10-30 Joe JordanIntroduce nblib versioning commit | commitdiff | tree | snapshot
2020-10-30 Andrey AlekseenkoRework handling of PATH-like variables in GMXRC.bash/zsh commit | commitdiff | tree | snapshot
2020-10-30 Szilárd PállClang format commit | commitdiff | tree | snapshot
2020-10-30 Szilárd PállAdd fvec doxygen commit | commitdiff | tree | snapshot
2020-10-30 Szilárd PállFix AMD OpenCL float3 array optimization bug commit | commitdiff | tree | snapshot
2020-10-29 Paul BauerFix CUDA code issues commit | commitdiff | tree | snapshot
2020-10-29 Andrey AlekseenkoNarrow-down Intel-specific #ifdef's commit | commitdiff | tree | snapshot
2020-10-29 Paul BauerDefault initialize pull datastructures commit | commitdiff | tree | snapshot
2020-10-28 Andrey AlekseenkoMake dispatchTemplatedFunction compatible with MSVC commit | commitdiff | tree | snapshot
2020-10-28 Berk HessCorrect AWH initial histogram size commit | commitdiff | tree | snapshot
2020-10-28 Gilles Gouaillardetoptions: add the eftCSV OptionFileType commit | commitdiff | tree | snapshot
2020-10-28 Andrey AlekseenkoAdd dispatchTemplatedFunction commit | commitdiff | tree | snapshot
2020-10-27 Paul BauerFix remaining clang tidy issues with OpenCL commit | commitdiff | tree | snapshot
2020-10-27 Paul BauerMix minor clang-tidy warning in double commit | commitdiff | tree | snapshot
2020-10-27 M. Eric IrrgangUse the correct CI script for sample_restraint jobs. commit | commitdiff | tree | snapshot
2020-10-27 Szilárd PállFix clang-tidy v10 warnigns in OpenCL kernels commit | commitdiff | tree | snapshot
2020-10-27 M. Eric IrrgangNormalize FindMPI hints. commit | commitdiff | tree | snapshot
2020-10-27 M. Eric IrrgangClarify behavior of LegacyMdrunOptions. commit | commitdiff | tree | snapshot
2020-10-27 Berk HessRefactor MTS preprocessing and checking commit | commitdiff | tree | snapshot
2020-10-27 M. Eric IrrgangUpdate image names in job definitions. commit | commitdiff | tree | snapshot
2020-10-27 Artem ZhmurovRemove unused velocity scaling enum value commit | commitdiff | tree | snapshot
2020-10-27 Paul BauerDon't deploy nightly webpages commit | commitdiff | tree | snapshot
2020-10-26 M. Eric IrrgangTell gmxapi to look for MPI, when appropriate. commit | commitdiff | tree | snapshot
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