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alexxy/gromacs.git
2021-09-10 Andrey AlekseenkoFix misc-misplaced-const clang-tidy warning commit | commitdiff | tree | snapshot
2021-09-09 Andrey AlekseenkoMinor improvements to SYCL utils and related clean-up commit | commitdiff | tree | snapshot
2021-09-09 Berk HessExtract ThreadForceBuffer from listed forces commit | commitdiff | tree | snapshot
2021-09-08 Gaurav GargRedesign GPU FFT abstraction commit | commitdiff | tree | snapshot
2021-09-07 Mark AbrahamIntroduce plumbing for ObservablesReducer commit | commitdiff | tree | snapshot
2021-09-07 Mark AbrahamReplace ResidueTypeMap with std::unordered_map commit | commitdiff | tree | snapshot
2021-09-06 M. Eric IrrgangDescribe procedure and labeling for MR closure. commit | commitdiff | tree | snapshot
2021-09-06 Mark AbrahamUse latest cmake for ASAN configuration commit | commitdiff | tree | snapshot
2021-09-03 Paul BauerAdd support for transformation pull coordinates commit | commitdiff | tree | snapshot
2021-09-02 Berk HessMinor clean-up and optimization in DD topology commit | commitdiff | tree | snapshot
2021-09-01 Mark AbrahamUse better data structure to implement ResidueType commit | commitdiff | tree | snapshot
2021-08-31 Paul BauerRevert "Revert "Add muparser and CMake handling"" commit | commitdiff | tree | snapshot
2021-08-30 Berk HessMake orires work with DD particle reordering commit | commitdiff | tree | snapshot
2021-08-28 Andrey AlekseenkoGet rid of sycl::buffer::reinterpret commit | commitdiff | tree | snapshot
2021-08-28 Andrey AlekseenkoSYCL: Fully switch to atomic_ref commit | commitdiff | tree | snapshot
2021-08-27 Gaurav GargRemoves PME rank dependency on Non-local X H2D copy... commit | commitdiff | tree | snapshot
2021-08-27 Gaurav GargDisable DLB if GPU direct communication Halo exchange... commit | commitdiff | tree | snapshot
2021-08-26 M. Eric IrrgangDocument Status labels for issues. commit | commitdiff | tree | snapshot
2021-08-26 Andrey AlekseenkoAdd missing Doxygen for SYCL functions and some others commit | commitdiff | tree | snapshot
2021-08-26 Dmitry MorozovAdded toUpperCase and toLowerCase transformations of... commit | commitdiff | tree | snapshot
2021-08-26 Artem ZhmurovMake the output of the constraints tests readable commit | commitdiff | tree | snapshot
2021-08-26 Joe JordanAdd several more listed forces interaction types to... commit | commitdiff | tree | snapshot
2021-08-25 Mark AbrahamFind rocFFT for hipSYCL build when targeting AMD devices commit | commitdiff | tree | snapshot
2021-08-25 Carsten KutznerFixed typos in replica exchange formulas commit | commitdiff | tree | snapshot
2021-08-25 Berk HessEnable atom reordering in WholeMoleculeTransform commit | commitdiff | tree | snapshot
2021-08-25 Carsten KutznerAdd back original index file content that was accidenta... commit | commitdiff | tree | snapshot
2021-08-21 Mark AbrahamUse better data structures in gmx chi commit | commitdiff | tree | snapshot
2021-08-20 Mark AbrahamSimplify gmx chi commit | commitdiff | tree | snapshot
2021-08-20 Mark AbrahamAdd tests for gmx chi commit | commitdiff | tree | snapshot
2021-08-19 Szilárd PállAvoid using cr->duty in setupStepWorkload commit | commitdiff | tree | snapshot
2021-08-19 Andrey AlekseenkoRevert "Add workaround for CorrelationsTest with Intel... commit | commitdiff | tree | snapshot
2021-08-19 Szilárd PállUse workload flags more in do_md() commit | commitdiff | tree | snapshot
2021-08-19 Paul BauerFix stale link in warning message. commit | commitdiff | tree | snapshot
2021-08-19 Szilárd PállAdd separate PME rank SimluationWorkload flags commit | commitdiff | tree | snapshot
2021-08-19 M. Eric IrrgangUpdate Python package version to account for merge... commit | commitdiff | tree | snapshot
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... commit | commitdiff | tree | snapshot
2021-08-19 Mark AbrahamRestrict scope of step and step_rel commit | commitdiff | tree | snapshot
2021-08-19 Szilárd PállClarify StepWorkload doxygen commit | commitdiff | tree | snapshot
2021-08-18 Szilárd PállAdd PP decomposition simluationWorkload flags commit | commitdiff | tree | snapshot
2021-08-18 Sebastian WingbermuhlePrepares for the branch GROMACS 2021.4 commit | commitdiff | tree | snapshot
2021-08-18 Mark AbrahamIntroduce ObservablesReducer commit | commitdiff | tree | snapshot
2021-08-18 Andrey AlekseenkoFix compiler warnings introduced in 8f6ea9eb6c (!1865) commit | commitdiff | tree | snapshot
2021-08-18 Joe JordanSimplify nblib listed forces type tests commit | commitdiff | tree | snapshot
2021-08-18 Andrey AlekseenkoGpuEventSynchronizer: extract backend-specific function... commit | commitdiff | tree | snapshot
2021-08-18 Sebastian WingbermuhlePrepares for the GROMACS 2021.3 release commit | commitdiff | tree | snapshot
2021-08-18 Mark AbrahamEnsure restart with update groups always works commit | commitdiff | tree | snapshot
2021-08-18 Berk HessFix mdrun -ddorder pp_pme commit | commitdiff | tree | snapshot
2021-08-17 Mark AbrahamUpdate GPU CI configuration commit | commitdiff | tree | snapshot
2021-08-17 Andrey AlekseenkoAdd workaround for CorrelationsTest with Intel ICPX commit | commitdiff | tree | snapshot
2021-08-17 Andrey AlekseenkoAdd basic tests for GpuEventSynchronizer commit | commitdiff | tree | snapshot
2021-08-17 Artem ZhmurovMove the ownership of the xUpdatedOnDevice event to... commit | commitdiff | tree | snapshot
2021-08-17 Andrey AlekseenkoMake ExpfitTest.EffnERREST well defined commit | commitdiff | tree | snapshot
2021-08-17 Joe JordanAdd Urey-Bradley listed interaction to nblib commit | commitdiff | tree | snapshot
2021-08-17 Andrey AlekseenkoRandom cosmetic fixes commit | commitdiff | tree | snapshot
2021-08-16 Artem ZhmurovAdd common header to GpuEventSynchronizer commit | commitdiff | tree | snapshot
2021-08-16 M. Eric IrrgangUpdates for updated Python version requirement. commit | commitdiff | tree | snapshot
2021-08-16 M. Eric IrrgangAdd `breathe` package to CI Python venvs. commit | commitdiff | tree | snapshot
2021-08-16 Mark AbrahamRemove support for Python 3.6 commit | commitdiff | tree | snapshot
2021-08-16 Berk Hessgrompp no longer modifies nstcomm commit | commitdiff | tree | snapshot
2021-08-16 Joe JordanUpdates to nblib listed forces kernels commit | commitdiff | tree | snapshot
2021-08-16 Joe JordanRework nblib kernel checks and setup code commit | commitdiff | tree | snapshot
2021-08-16 Andrey AlekseenkoUpdate regular CI images to OneAPI 2021.3.0 commit | commitdiff | tree | snapshot
2021-08-15 Artem ZhmurovDo not allow AtomLocality::All for coordinates and... commit | commitdiff | tree | snapshot
2021-08-13 Dmitry MorozovFix MSVC error in toppush.cpp commit | commitdiff | tree | snapshot
2021-08-13 Mark AbrahamProvide better defaults for GMX_GPU_NB_CLUSTER_SIZE... commit | commitdiff | tree | snapshot
2021-08-13 Andrey AlekseenkoRemove duplicate waiting for coordinates commit | commitdiff | tree | snapshot
2021-08-12 Mark AbrahamFix bugs in gmx chi and gmx angle commit | commitdiff | tree | snapshot
2021-08-12 Dmitry MorozovAdded class for generating standard CP2K input commit | commitdiff | tree | snapshot
2021-08-12 ejjordanNblib doc fixes commit | commitdiff | tree | snapshot
2021-08-11 Andrey AlekseenkoFix few issues with open-source Intel LLVM (Clang 13) commit | commitdiff | tree | snapshot
2021-08-11 M. Eric IrrgangAllow gmxapi Python package to build with all 2021... commit | commitdiff | tree | snapshot
2021-08-11 Andrey AlekseenkoAdd hipSYCL sanity check commit | commitdiff | tree | snapshot
2021-08-10 Mark AbrahamImprove testutils infrastructure commit | commitdiff | tree | snapshot
2021-08-09 Artem ZhmurovAdd SYCL SETTLE kernel commit | commitdiff | tree | snapshot
2021-08-09 M. Eric IrrgangFix GMX_PYTHON_PACKAGE option. commit | commitdiff | tree | snapshot
2021-08-09 Andrey AlekseenkoOnly enable GPU FFT test for build supporting it commit | commitdiff | tree | snapshot
2021-08-09 M. Eric IrrgangMinor clean-up to sample_restraint tests. commit | commitdiff | tree | snapshot
2021-08-07 Mark AbrahamAvoid expensive atom-type lookups in grompp commit | commitdiff | tree | snapshot
2021-08-06 M. Eric IrrgangAdd a helpful dev docs link. commit | commitdiff | tree | snapshot
2021-08-06 M. Eric IrrgangAdd a LICENSE file for gmxapi. commit | commitdiff | tree | snapshot
2021-08-05 M. Eric IrrgangAdd `long_description` to gmxapi package. commit | commitdiff | tree | snapshot
2021-08-05 Mark AbrahamLift atom type lookup out of inner loops commit | commitdiff | tree | snapshot
2021-08-04 Andrey AlekseenkoRemove leftover licenses for optional and string_view commit | commitdiff | tree | snapshot
2021-08-03 Mark AbrahamAdd GPU 3D FFT tests commit | commitdiff | tree | snapshot
2021-08-03 Mark AbrahamUpdate bundled GoogleTest to current HEAD commit | commitdiff | tree | snapshot
2021-08-03 Erik LindahlReorganize COPYING file for auto-detection of licenses commit | commitdiff | tree | snapshot
2021-08-03 Andrey AlekseenkoRemove StatePropagatorDataGpu::getVelocitiesReadyOnDevi... commit | commitdiff | tree | snapshot
2021-08-02 Mark AbrahamUpdate to support CUDA 11.4 commit | commitdiff | tree | snapshot
2021-08-02 Erik LindahlAdd LICENSE file to make GitLab detect LGPL v2.1 commit | commitdiff | tree | snapshot
2021-08-02 Mark AbrahamFix style violations commit | commitdiff | tree | snapshot
2021-08-01 Alan GrayRemove MPI comm from GPU PME-PP force transfer initiation commit | commitdiff | tree | snapshot
2021-07-30 Szilárd PállOnly define GMX_SYCL_DPCPP macro in SYLC builds commit | commitdiff | tree | snapshot
2021-07-30 Mark AbrahamSimplify short-circuit logic in grompp commit | commitdiff | tree | snapshot
2021-07-29 Mark AbrahamCheck nvcc accepts flags before using them commit | commitdiff | tree | snapshot
2021-07-28 Mark AbrahamOptimize grompp VDW parameter-generation allocations commit | commitdiff | tree | snapshot
2021-07-26 Andrey AlekseenkoRemove duplicate waiting for coordinates commit | commitdiff | tree | snapshot
2021-07-09 Andrey AlekseenkoFix Doxygen issues introduced in 997d9e02 (MR !1783) commit | commitdiff | tree | snapshot
2021-07-07 Pascal MerzFix modular simulator MTTK commit | commitdiff | tree | snapshot
2021-07-02 Berk HessRevert "GROMACS 2021.3 release" commit | commitdiff | tree | snapshot
2021-07-02 Andrey AlekseenkoAvoid passing a temporary object to emplace_back commit | commitdiff | tree | snapshot
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