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alexxy/gromacs.git
2020-11-11 Andrey AlekseenkoMake eelType and evdwType scoped enums, + cleanup commit | commitdiff | tree | snapshot
2020-11-09 M. Eric IrrgangHelp clients find dependencies of imported CMake targets. commit | commitdiff | tree | snapshot
2020-11-05 Andrey AlekseenkoSlightly refactor AmdZen1 detection code commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerMerge branch 'origin/release-2021' into merge-2021... 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 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
2020-10-26 Roland SchulzMake install-guide MPI consistent commit | commitdiff | tree | snapshot
2020-10-26 Artem ZhmurovClear constraints RMSD values upon domains reset commit | commitdiff | tree | snapshot
2020-10-24 Paul BauerDisallow OpenMP on Windows in CI commit | commitdiff | tree | snapshot
2020-10-24 Szilárd PállExclude CUDA 10.2 as well from C++17 compilation commit | commitdiff | tree | snapshot
2020-10-23 Roland SchulzFix warning with OneAPI compiler and AVX512 commit | commitdiff | tree | snapshot
2020-10-23 M. Eric IrrgangUpdate Docker image build scripts. commit | commitdiff | tree | snapshot
2020-10-23 Mark AbrahamMerge branch release-2021 commit | commitdiff | tree | snapshot
2020-10-22 Paul BauerFix propagating flags for Intel + Windows commit | commitdiff | tree | snapshot
2020-10-22 M. Eric IrrgangUse updated CI pipeline rules for Python package tests. commit | commitdiff | tree | snapshot
2020-10-22 Artem ZhmurovIntroduce intermediate variable so that compiler will... commit | commitdiff | tree | snapshot
2020-10-22 Paul BauerFix static linking with MSVC commit | commitdiff | tree | snapshot
2020-10-22 Artem ZhmurovFix formatting of the authors list commit | commitdiff | tree | snapshot
2020-10-22 Mark AbrahamCompile host code with c++14 where needed commit | commitdiff | tree | snapshot
2020-10-22 Szilárd PállAdd missing GPU force reduction cycle counting commit | commitdiff | tree | snapshot
2020-10-22 Paul BauerPrepare master for 2022 commit | commitdiff | tree | snapshot
2020-10-22 Andrey AlekseenkoTrajectoryElement: initialize and rename logWritingStep_ commit | commitdiff | tree | snapshot
2020-10-22 Mark AbrahamSuppress warnings from clang with nvcc more widely commit | commitdiff | tree | snapshot
2020-10-21 Szilárd PállAdd missing cycle counting for GPU halo exchange calls commit | commitdiff | tree | snapshot
2020-10-21 Mark AbrahamFix C++ language flag propagation to nvcc commit | commitdiff | tree | snapshot
2020-10-21 Paul BauerOnly build nblib tests when requested commit | commitdiff | tree | snapshot
2020-10-21 Andrey AlekseenkoRevert "densityfit: Fix inconsistent use of iterators" commit | commitdiff | tree | snapshot
2020-10-21 Andrey Alekseenkodensityfit: Fix inconsistent use of iterators commit | commitdiff | tree | snapshot
2020-10-20 M. Eric IrrgangUpdate gmxapi version details. commit | commitdiff | tree | snapshot
2020-10-20 Paul BauerMerge branch 'origin/release-2020' into merge-release... commit | commitdiff | tree | snapshot
2020-10-20 Szilárd PállAllow gcc-9 on Power 9 commit | commitdiff | tree | snapshot
2020-10-20 Paul BauerUpdate CI rules for release-2021 commit | commitdiff | tree | snapshot
2020-10-20 Paul BauerGROMACS 2021 first beta release commit | commitdiff | tree | snapshot
2020-10-20 Paul BauerRevert "GROMACS 2021 first beta release" commit | commitdiff | tree | snapshot
2020-10-20 Paul BauerGROMACS 2021 first beta release commit | commitdiff | tree | snapshot
2020-10-19 Paul BauerAdd release highlights commit | commitdiff | tree | snapshot
2020-10-19 Paul BauerRevert "Add muparser and CMake handling" commit | commitdiff | tree | snapshot
2020-10-19 Andrey AlekseenkoFix random doxygen warnings and typos commit | commitdiff | tree | snapshot
2020-10-19 Erik LindahlNew Twitter-based quote commit | commitdiff | tree | snapshot
2020-10-19 Alan GrayHalo exchange unit test for pre-existing CPU codepath commit | commitdiff | tree | snapshot
2020-10-18 Paul BauerEnable MSVC and MacOSX testing on Github commit | commitdiff | tree | snapshot
2020-10-16 Magnus LundborgWhen loading AWH user data do not convolve the bias... commit | commitdiff | tree | snapshot
2020-10-16 Alan GrayFix for force copy dependency of GPU force reduction commit | commitdiff | tree | snapshot
2020-10-16 Mark AbrahamFixes for clang 11 commit | commitdiff | tree | snapshot
2020-10-15 Andrey AlekseenkoIncrease tolerances for NBlibTest.SpcMethanolForcesAreC... commit | commitdiff | tree | snapshot
2020-10-14 Andrey AlekseenkoAdd static constexpr members to naming style guide commit | commitdiff | tree | snapshot
2020-10-14 Mark AbrahamFix compilation with MSVC commit | commitdiff | tree | snapshot
2020-10-14 Mark AbrahamFix string interpolation error commit | commitdiff | tree | snapshot
2020-10-14 Mark AbrahamFix bonded tests commit | commitdiff | tree | snapshot
2020-10-14 Andrey AlekseenkoRevert "CUDA nightly fail: Dirty hack" commit | commitdiff | tree | snapshot
2020-10-13 Paul BauerFix missing copyright and release notes commit | commitdiff | tree | snapshot
2020-10-13 Joe JordanFix segfault in pull reading commit | commitdiff | tree | snapshot
2020-10-13 Christian BlauAdd missing header in shake to fix mac clang compilation commit | commitdiff | tree | snapshot
2020-10-13 Paul BauerDo not validate build for external source management commit | commitdiff | tree | snapshot
2020-10-12 Gilles GouaillardetFix nblib flags commit | commitdiff | tree | snapshot
2020-10-12 Artem ZhmurovFix the seeding of PRNG when it is used instead of RG commit | commitdiff | tree | snapshot
2020-10-09 Szilárd PállFix NBLIB CMake error message commit | commitdiff | tree | snapshot
2020-10-09 Andrey Alekseenkoapi/nblib/tests/integrator.cpp: Minor changes commit | commitdiff | tree | snapshot
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