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alexxy/gromacs.git
2021-10-21 Sebastian KehlFix use of simd-masks in gapsys softcore. commit | commitdiff | tree | snapshot
2021-10-21 Dmitry MorozovAdded pkg-config detection of libcp2k #3172 commit | commitdiff | tree | snapshot
2021-10-21 Andrey AlekseenkoBalance event consumption for GPU update code path commit | commitdiff | tree | snapshot
2021-10-21 Mark AbrahamSupport clang 13 in CI commit | commitdiff | tree | snapshot
2021-10-21 Magnus LundborgMinor code clean-up in the NB FEP kernel. commit | commitdiff | tree | snapshot
2021-10-21 Joe JordanExpand signatures for nblib listed forces calculator commit | commitdiff | tree | snapshot
2021-10-21 Magnus LundborgImprove variable naming in NB FEP kernel for loop. commit | commitdiff | tree | snapshot
2021-10-21 Berk HessAdd lambda state to dhdl.xvg with AWH fep commit | commitdiff | tree | snapshot
2021-10-21 Andrey AlekseenkoUnify a bit decideWhetherToUseGpusForPme* functions commit | commitdiff | tree | snapshot
2021-10-21 M. Eric IrrgangRearrange docker build script. commit | commitdiff | tree | snapshot
2021-10-21 Joe JordanAdd helper functions for setting up Nbnxm gpu object... commit | commitdiff | tree | snapshot
2021-10-21 M. Eric IrrgangImprove detection of sphinx-build. commit | commitdiff | tree | snapshot
2021-10-21 Mark AbrahamRefactor PME tests for better usability commit | commitdiff | tree | snapshot
2021-10-21 Berk HessImprove AWH bias sharing documentation commit | commitdiff | tree | snapshot
2021-10-21 M. Eric IrrgangClean up some gmxapi sources and tests. commit | commitdiff | tree | snapshot
2021-10-20 Andrey AlekseenkoUpdate CI containers to oneAPI 2021.4.0 commit | commitdiff | tree | snapshot
2021-10-20 Andrey AlekseenkoFix compiler warnings with OpenCL + oneAPI 2021.4 commit | commitdiff | tree | snapshot
2021-10-20 M. Eric IrrgangMinor clean-up to docker build script. commit | commitdiff | tree | snapshot
2021-10-19 Roland SchulzFix warnings with Intel 2021.4 commit | commitdiff | tree | snapshot
2021-10-19 M. Eric IrrgangPre-install Python dependencies in CI Docker images. commit | commitdiff | tree | snapshot
2021-10-19 Andrey AlekseenkoFix SYCL PME Solve kernel commit | commitdiff | tree | snapshot
2021-10-19 UnknownResolve UBSAN error in NBLIB test commit | commitdiff | tree | snapshot
2021-10-19 Mark AbrahamAnother clang-tidy fix for new GPU code commit | commitdiff | tree | snapshot
2021-10-19 Andrey AlekseenkoFix harmless Sphinx warning commit | commitdiff | tree | snapshot
2021-10-18 Andrey AlekseenkoMerge release-2021 into master commit | commitdiff | tree | snapshot
2021-10-18 Andrey AlekseenkoEnable kernel compiler cache for SYCL DPC++ commit | commitdiff | tree | snapshot
2021-10-18 Andrey AlekseenkoFix UB when generating local indices for constraints commit | commitdiff | tree | snapshot
2021-10-18 Mark AbrahamFix clang-tidy error in new GPU code commit | commitdiff | tree | snapshot
2021-10-18 Andrey AlekseenkoDisable PME Mixed mode with FEP commit | commitdiff | tree | snapshot
2021-10-15 M. Eric IrrgangRequire pybind 2.6 from environment for gmxapi Python... commit | commitdiff | tree | snapshot
2021-10-15 Andrey AlekseenkoResolve "SYCL + DPCPP cmake config fails in gmxManageFF... commit | commitdiff | tree | snapshot
2021-10-15 Mark AbrahamMake failure to find CUDA-aware MPI work correctly. commit | commitdiff | tree | snapshot
2021-10-14 Alan GrayPipeline GPU PME Spline/Spread with PP Comms commit | commitdiff | tree | snapshot
2021-10-14 Andrey AlekseenkoImprove stability of ContinuationIsExact tests commit | commitdiff | tree | snapshot
2021-10-13 Berk HessMade gromacs work again without MPI commit | commitdiff | tree | snapshot
2021-10-13 Andrey AlekseenkoFix fft/CMakeLists when compiling with hipSYCL commit | commitdiff | tree | snapshot
2021-10-13 Mark AbrahamImplement PME solve in SYCL commit | commitdiff | tree | snapshot
2021-10-13 M. Eric IrrgangFix typos regarding FindPython3 CMake module hint. commit | commitdiff | tree | snapshot
2021-10-13 Andrey AlekseenkoFix clang-tidy complaints commit | commitdiff | tree | snapshot
2021-10-12 Andrey AlekseenkoStop timers in GpuForceReduction with no atoms commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangFix typo in code comment. commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangRemove broken CMake option from python_packaging Docker... commit | commitdiff | tree | snapshot
2021-10-11 Alan GrayBug fix for irregular replex steps with GPU update commit | commitdiff | tree | snapshot
2021-10-11 Berk HessFix issues in AWH BiasSharing test commit | commitdiff | tree | snapshot
2021-10-11 Andrey AlekseenkoReduce noise in CI logs from the "for" loop commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangNormalize API tests. commit | commitdiff | tree | snapshot
2021-10-11 M. Eric IrrgangMore robust preparation for MPI tests. commit | commitdiff | tree | snapshot
2021-10-10 M. Eric IrrgangSatisfy nblib dependencies with updated library targets. commit | commitdiff | tree | snapshot
2021-10-09 Andrey AlekseenkoSYCL: Reduce local memory usage of LINCS kernel commit | commitdiff | tree | snapshot
2021-10-09 M. Eric IrrgangNormalize testutils use in `api/` directory. commit | commitdiff | tree | snapshot
2021-10-08 Sebastian KehlAdapt testcases for gapsys softcore commit | commitdiff | tree | snapshot
2021-10-08 Joe JordanAdd nblib tpr reading commit | commitdiff | tree | snapshot
2021-10-08 Mark AbrahamFirst 2022 beta release commit | commitdiff | tree | snapshot
2021-10-08 M. Eric IrrgangAdd missing `#include`. commit | commitdiff | tree | snapshot
2021-10-07 Joe JordanIntroduce nblib nonbonded force calculator impl class commit | commitdiff | tree | snapshot
2021-10-06 Pascal MerzImplement pull for modular simulator commit | commitdiff | tree | snapshot
2021-10-06 Andrey AlekseenkoFix misc-misplaced-const and unused-parameter warnings commit | commitdiff | tree | snapshot
2021-10-06 Artem ZhmurovAdd constraints test with multiple molecules commit | commitdiff | tree | snapshot
2021-10-06 M. Eric IrrgangBegin moving `script` boiler plate from YAML to shell... commit | commitdiff | tree | snapshot
2021-10-06 Andrey AlekseenkoFix SYCL LINCS kernel commit | commitdiff | tree | snapshot
2021-10-06 Andrey AlekseenkoSYCL: Add missing barrier to NBNXM energy reduction commit | commitdiff | tree | snapshot
2021-10-06 Mark AbrahamDon't require g++ for clang to compile commit | commitdiff | tree | snapshot
2021-10-06 Artem ZhmurovAdd missing synchronization calls in CUDA version of... commit | commitdiff | tree | snapshot
2021-10-06 Alan GrayRework GPU halo and state propagator streams and depend... commit | commitdiff | tree | snapshot
2021-10-05 Berk HessMake AWH bias sharing more flexible commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlClang-format. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlMore sc-gapsys templates plus fix unused warnigs. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix typo introduced during rebase. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlTemplate sc-gapsys functions on computeForces. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlUncapitalize sc-gapsys parameters in input. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlUpdate documentation with changed sc-gapsys parameter... commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRename sc-scale-X-gapsys to sc-gapsys-scale-X. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlGuard for epsfac equals zero in sc-gapsys. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix webpage. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlAdd release notes. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix random fpe errors by proper initialization. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlClang-format. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix some more double literals. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlUpdate user-guide and reference manual. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix port of gapsys-LJ to simd. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix range checks for new parameters. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix sign in 14-interactions with sc-gapsys. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlIntroduce explicit parameters for gapsys-sc. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRemove SoftcoreType::None. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlSwap position of sc-function in readir. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlReverse order of conditions. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlFix use of literals. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlRemove changes to the test cases. commit | commitdiff | tree | snapshot
2021-10-05 Sebastian KehlAdd gapsys softcore function. commit | commitdiff | tree | snapshot
2021-10-05 Gaurav GargFix force reduction dependencies with process-MPI and... commit | commitdiff | tree | snapshot
2021-10-05 Dmitry MorozovQMMM description and release notes update commit | commitdiff | tree | snapshot
2021-10-04 Berk HessAdd transformation pull coord mdp examples commit | commitdiff | tree | snapshot
2021-10-04 Berk HessImprove transformation coordinate expression checks commit | commitdiff | tree | snapshot
2021-10-01 Berk HessAvoid overflows in free-energy kernel commit | commitdiff | tree | snapshot
2021-10-01 Roland SchulzSYCL: remove (un)flatten commit | commitdiff | tree | snapshot
2021-10-01 Andrey AlekseenkoSYCL: 3D FFT using oneMKL commit | commitdiff | tree | snapshot
2021-09-30 Andrey AlekseenkoFix clang format and suppres clang lint warning commit | commitdiff | tree | snapshot
2021-09-30 Berk HessPad RVec force buffer in ThreadForceBuffer commit | commitdiff | tree | snapshot
2021-09-30 Mark AbrahamAdd hipSYCL support to GPU 3DFFT commit | commitdiff | tree | snapshot
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