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alexxy/gromacs.git
2021-05-03 ejjordanRemove mdatoms from expanded commit | commitdiff | tree | snapshot
2021-05-03 Gilles Gouaillardetdensityfitting: add missing include file commit | commitdiff | tree | snapshot
2021-05-03 Artem ZhmurovFix clang-format commit | commitdiff | tree | snapshot
2021-05-03 Berk HessClean up DD bonded interaction assignment commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamReplace bool with enum class in DomdecOptions commit | commitdiff | tree | snapshot
2021-05-03 Joe JordanArrayRef in pme commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamRemove redundant store commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamTemporarily lift requirement to detect GPUs in CI commit | commitdiff | tree | snapshot
2021-04-27 ejjordanRemove leftover function declaration from nbnxm atomdata commit | commitdiff | tree | snapshot
2021-04-27 Joe JordanApply clang-tidy11 to mdrun commit | commitdiff | tree | snapshot
2021-04-27 Joe JordanUnify constructor of nbnxn_atomdata_t commit | commitdiff | tree | snapshot
2021-04-27 Joe JordanConstructor for t_mde_delta_h_coll commit | commitdiff | tree | snapshot
2021-04-27 ejjordanIncrease const correctness of t_mdatoms use in md.cpp commit | commitdiff | tree | snapshot
2021-04-26 Joe JordanRemove inputrec from initialize_lambdas signature commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to correlationfunctions commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to simd commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to random commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to commandline commit | commitdiff | tree | snapshot
2021-04-26 Paul BauerFix MSVC build commit | commitdiff | tree | snapshot
2021-04-26 Artem ZhmurovClang-11 fixes for applied forces commit | commitdiff | tree | snapshot
2021-04-23 Berk HessSpecialize jacobi() for 3 dimensions commit | commitdiff | tree | snapshot
2021-04-23 Artem ZhmurovMake SETTLE setup code platform-agnostic commit | commitdiff | tree | snapshot
2021-04-23 Artem ZhmurovApply clang-11 fixes for fileio commit | commitdiff | tree | snapshot
2021-04-23 Andrey AlekseenkoFix beningn GCC 10.2 Wstringop-truncation warnings commit | commitdiff | tree | snapshot
2021-04-23 Artem ZhmurovClang-11 fixes for PME and FFT commit | commitdiff | tree | snapshot
2021-04-23 Pascal MerzPrepare virial calculation for legacy md-vv pressure... commit | commitdiff | tree | snapshot
2021-04-22 Artem ZhmurovMake LINCS setup code platform-agnostic commit | commitdiff | tree | snapshot
2021-04-22 Mark AbrahamImprove UpdateGroups testing infra commit | commitdiff | tree | snapshot
2021-04-22 Paul BauerFixes from clang-tidy-11 for signal handling commit | commitdiff | tree | snapshot
2021-04-22 Joe JordanVectors in history_t commit | commitdiff | tree | snapshot
2021-04-22 Paul BauerFix MSVC build commit | commitdiff | tree | snapshot
2021-04-22 Szilárd PállFix doxygen of the SYCL atomicFetchAdd commit | commitdiff | tree | snapshot
2021-04-22 Mark AbrahamMore renaming for UpdateGroups commit | commitdiff | tree | snapshot
2021-04-21 ejjordanFinish removing t_mdatoms from update module commit | commitdiff | tree | snapshot
2021-04-21 Szilárd PállRemove isnormal() check around the atomic increment commit | commitdiff | tree | snapshot
2021-04-21 Joe JordanMostly remove t_mdatoms from update signatures commit | commitdiff | tree | snapshot
2021-04-21 Joe Jordanclang-tidy-11 fixes for gmxpreprocess commit | commitdiff | tree | snapshot
2021-04-21 Pascal MerzIntroduce TimeStep and Offset strong types commit | commitdiff | tree | snapshot
2021-04-21 Szilárd PállFix nbnxm hipSYCL kernels 64-wide exec on AMD commit | commitdiff | tree | snapshot
2021-04-21 Mark AbrahamFix doxygen for MessageStringCollector commit | commitdiff | tree | snapshot
2021-04-21 Mark AbrahamLet LoggerTestHelper write cleaner tests commit | commitdiff | tree | snapshot
2021-04-21 ejjordanUse index instead of pointer in t_mde_delta_h_coll commit | commitdiff | tree | snapshot
2021-04-21 Mark AbrahamRemove uses of std::bind commit | commitdiff | tree | snapshot
2021-04-21 Mark AbrahamUse consistent naming for update groups commit | commitdiff | tree | snapshot
2021-04-21 Joe JordanRename some enum names in ModuleMultiThread commit | commitdiff | tree | snapshot
2021-04-20 Joe Jordanclang-tidy-11 fixes for topology, gpu_utils, and selection commit | commitdiff | tree | snapshot
2021-04-20 Paul BauerFix clang-format commit | commitdiff | tree | snapshot
2021-04-20 Paul BauerFix possible UB in ArrayRef construction commit | commitdiff | tree | snapshot
2021-04-20 Joe JordanUse enum class for gmx_omp_nthreads commit | commitdiff | tree | snapshot
2021-04-20 Joe Jordanclang-tidy-11 fixes for utils commit | commitdiff | tree | snapshot
2021-04-20 ejjordanclang-tidy-11 fixes mdrun tests commit | commitdiff | tree | snapshot
2021-04-20 ejjordanclang-tidy-11 fixes for listed_forces commit | commitdiff | tree | snapshot
2021-04-20 ejjordanApply clang-tidy11 to gmxana files with no dependencies commit | commitdiff | tree | snapshot
2021-04-19 ejjordanclang-tidy-11 fixes for options commit | commitdiff | tree | snapshot
2021-04-19 ejjordanclang-tidy-11 fixes for hardware commit | commitdiff | tree | snapshot
2021-04-19 ejjordanclang-tidy-11 fixes for analysisdata commit | commitdiff | tree | snapshot
2021-04-19 Artem ZhmurovMake .rtp/.tdb bond types into enum class commit | commitdiff | tree | snapshot
2021-04-19 Artem ZhmurovMake Compartment, Channel, ChannelHistory and Domaint... commit | commitdiff | tree | snapshot
2021-04-19 Artem ZhmurovMake XDR type into enum class commit | commitdiff | tree | snapshot
2021-04-19 Alan GrayAdd Gaurav to list of contributors commit | commitdiff | tree | snapshot
2021-04-19 Paul BauerSet matching number of ranks for OpenCL GPU tests commit | commitdiff | tree | snapshot
2021-04-17 Philip LocheRemoved a duplicated quote commit | commitdiff | tree | snapshot
2021-04-17 Mark AbrahamRename files to follow style commit | commitdiff | tree | snapshot
2021-04-16 Paul BauerFix AWH input reading commit | commitdiff | tree | snapshot
2021-04-16 Gaurav GargRemove thread-MPI limitation for GPU direct PME-PP... commit | commitdiff | tree | snapshot
2021-04-16 Pascal MerzIntroduce position and velocity scaling propagators commit | commitdiff | tree | snapshot
2021-04-14 Andrey AlekseenkoUse host buffer instead of host accessors in SYCL LeapFrog commit | commitdiff | tree | snapshot
2021-04-14 Joe JordanPass forcerec arguments instead of forcerec to gmx_nb_f... commit | commitdiff | tree | snapshot
2021-04-14 Paul BauerModernize wallcycle counting commit | commitdiff | tree | snapshot
2021-04-14 Andrey AlekseenkoFix misc-misplaced-const clang-tidy warning commit | commitdiff | tree | snapshot
2021-04-14 Pascal MerzImplement Nose-Hoover thermostat for leap-frog modular... commit | commitdiff | tree | snapshot
2021-04-14 Andrey AlekseenkoAdd GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable commit | commitdiff | tree | snapshot
2021-04-13 Berk HessImplement dynamic pair search for EM commit | commitdiff | tree | snapshot
2021-04-13 Kevin BoydReplace static trajectoryanalysismoduledata methods... commit | commitdiff | tree | snapshot
2021-04-13 Gaurav GargRemove thread-MPI limitation for GPU PP Halo exchange commit | commitdiff | tree | snapshot
2021-04-13 Joe JordanUse array for term and foreign_term in gmx_enerdata_t commit | commitdiff | tree | snapshot
2021-04-13 Kevin BoydAdd basic position restraints test commit | commitdiff | tree | snapshot
2021-04-13 Pascal MerzFix check source commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanPass cFREEZE and cTC to update after DD partitioning commit | commitdiff | tree | snapshot
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers commit | commitdiff | tree | snapshot
2021-04-12 Pascal MerzRemove explicit dependency of EnergyData on thermostat... commit | commitdiff | tree | snapshot
2021-04-12 Sebastian KehlAdd unit test for the nonbonded fep kernel. commit | commitdiff | tree | snapshot
2021-04-12 Szilárd PállWorkaround for compilation with hipSYCL 0.9.1 commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanExpose init_interaction_const and move to correct heade... commit | commitdiff | tree | snapshot
2021-04-12 Mark AbrahamRelax default tolerance on pressure comparisons commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanReplace defines with constexpr in ishift commit | commitdiff | tree | snapshot
2021-04-12 ejjordanConstructor for gmx_ekindata_t commit | commitdiff | tree | snapshot
2021-04-12 Kevin BoydPrepare SelectionCollection for parallel analysis commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanAdd a fourth coordinate to virial tests commit | commitdiff | tree | snapshot
2021-04-12 Pascal MerzAllow thermostat to scale velocities before and after... commit | commitdiff | tree | snapshot
2021-04-12 Artem ZhmurovAdd a note on early return in device buffer operations commit | commitdiff | tree | snapshot
2021-04-12 Artem ZhmurovClean some headers in NBNXM GPU commit | commitdiff | tree | snapshot
2021-04-11 Pascal MerzPropagate from current rather than previous position commit | commitdiff | tree | snapshot
2021-04-11 Andrey AlekseenkoAdd GpuEventSynchronizer::isMarked to SYCL verion commit | commitdiff | tree | snapshot
2021-04-11 Christoph Junghanstemplate: fix build commit | commitdiff | tree | snapshot
2021-04-11 Andrey AlekseenkoMove ScalingMatrix to common GPU update code. commit | commitdiff | tree | snapshot
2021-04-11 Artem ZhmurovAdd early returns in clearDeviceBuffer(...) in OpenCL... commit | commitdiff | tree | snapshot
2021-04-11 Joe JordanPass ref_t to initialize_lambdas commit | commitdiff | tree | snapshot
2021-04-10 Dmitry MorozovFix several errors when compiling with MSVC commit | commitdiff | tree | snapshot
2021-04-10 ejjordanMinor forcerec cleanup commit | commitdiff | tree | snapshot
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