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Use better data structure to implement ResidueType
[alexxy/gromacs.git] / src /
2021-09-01 Mark AbrahamUse better data structure to implement ResidueType tree | commitdiff
2021-08-31 Paul BauerRevert "Revert "Add muparser and CMake handling"" tree | commitdiff
2021-08-30 Berk HessMake orires work with DD particle reordering tree | commitdiff
2021-08-28 Andrey AlekseenkoGet rid of sycl::buffer::reinterpret tree | commitdiff
2021-08-28 Andrey AlekseenkoSYCL: Fully switch to atomic_ref tree | commitdiff
2021-08-27 Gaurav GargRemoves PME rank dependency on Non-local X H2D copy... tree | commitdiff
2021-08-27 Gaurav GargDisable DLB if GPU direct communication Halo exchange... tree | commitdiff
2021-08-26 Andrey AlekseenkoAdd missing Doxygen for SYCL functions and some others tree | commitdiff
2021-08-26 Dmitry MorozovAdded toUpperCase and toLowerCase transformations of... tree | commitdiff
2021-08-26 Artem ZhmurovMake the output of the constraints tests readable tree | commitdiff
2021-08-25 Mark AbrahamFind rocFFT for hipSYCL build when targeting AMD devices tree | commitdiff
2021-08-25 Berk HessEnable atom reordering in WholeMoleculeTransform tree | commitdiff
2021-08-25 Carsten KutznerAdd back original index file content that was accidenta... tree | commitdiff
2021-08-21 Mark AbrahamUse better data structures in gmx chi tree | commitdiff
2021-08-20 Mark AbrahamSimplify gmx chi tree | commitdiff
2021-08-20 Mark AbrahamAdd tests for gmx chi tree | commitdiff
2021-08-19 Szilárd PállAvoid using cr->duty in setupStepWorkload tree | commitdiff
2021-08-19 Szilárd PállUse workload flags more in do_md() tree | commitdiff
2021-08-19 Paul BauerFix stale link in warning message. tree | commitdiff
2021-08-19 Szilárd PállAdd separate PME rank SimluationWorkload flags tree | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-08-19 Mark AbrahamRestrict scope of step and step_rel tree | commitdiff
2021-08-19 Szilárd PállClarify StepWorkload doxygen tree | commitdiff
2021-08-18 Szilárd PállAdd PP decomposition simluationWorkload flags tree | commitdiff
2021-08-18 Mark AbrahamIntroduce ObservablesReducer tree | commitdiff
2021-08-18 Andrey AlekseenkoFix compiler warnings introduced in 8f6ea9eb6c (!1865) tree | commitdiff
2021-08-18 Andrey AlekseenkoGpuEventSynchronizer: extract backend-specific function... tree | commitdiff
2021-08-18 Mark AbrahamEnsure restart with update groups always works tree | commitdiff
2021-08-18 Berk HessFix mdrun -ddorder pp_pme tree | commitdiff
2021-08-17 Andrey AlekseenkoAdd basic tests for GpuEventSynchronizer tree | commitdiff
2021-08-17 Artem ZhmurovMove the ownership of the xUpdatedOnDevice event to... tree | commitdiff
2021-08-17 Andrey AlekseenkoMake ExpfitTest.EffnERREST well defined tree | commitdiff
2021-08-17 Andrey AlekseenkoRandom cosmetic fixes tree | commitdiff
2021-08-16 Artem ZhmurovAdd common header to GpuEventSynchronizer tree | commitdiff
2021-08-16 Berk Hessgrompp no longer modifies nstcomm tree | commitdiff
2021-08-15 Artem ZhmurovDo not allow AtomLocality::All for coordinates and... tree | commitdiff
2021-08-13 Dmitry MorozovFix MSVC error in toppush.cpp tree | commitdiff
2021-08-13 Mark AbrahamProvide better defaults for GMX_GPU_NB_CLUSTER_SIZE... tree | commitdiff
2021-08-13 Andrey AlekseenkoRemove duplicate waiting for coordinates tree | commitdiff
2021-08-12 Mark AbrahamFix bugs in gmx chi and gmx angle tree | commitdiff
2021-08-12 Dmitry MorozovAdded class for generating standard CP2K input tree | commitdiff
2021-08-11 Andrey AlekseenkoFix few issues with open-source Intel LLVM (Clang 13) tree | commitdiff
2021-08-10 Mark AbrahamImprove testutils infrastructure tree | commitdiff
2021-08-09 Artem ZhmurovAdd SYCL SETTLE kernel tree | commitdiff
2021-08-09 Andrey AlekseenkoOnly enable GPU FFT test for build supporting it tree | commitdiff
2021-08-07 Mark AbrahamAvoid expensive atom-type lookups in grompp tree | commitdiff
2021-08-05 Mark AbrahamLift atom type lookup out of inner loops tree | commitdiff
2021-08-03 Mark AbrahamAdd GPU 3D FFT tests tree | commitdiff
2021-08-03 Mark AbrahamUpdate bundled GoogleTest to current HEAD tree | commitdiff
2021-08-03 Andrey AlekseenkoRemove StatePropagatorDataGpu::getVelocitiesReadyOnDevi... tree | commitdiff
2021-08-02 Mark AbrahamFix style violations tree | commitdiff
2021-08-01 Alan GrayRemove MPI comm from GPU PME-PP force transfer initiation tree | commitdiff
2021-07-30 Szilárd PállOnly define GMX_SYCL_DPCPP macro in SYLC builds tree | commitdiff
2021-07-30 Mark AbrahamSimplify short-circuit logic in grompp tree | commitdiff
2021-07-28 Mark AbrahamOptimize grompp VDW parameter-generation allocations tree | commitdiff
2021-07-26 Andrey AlekseenkoRemove duplicate waiting for coordinates tree | commitdiff
2021-07-09 Andrey AlekseenkoFix Doxygen issues introduced in 997d9e02 (MR !1783) tree | commitdiff
2021-07-07 Pascal MerzFix modular simulator MTTK tree | commitdiff
2021-07-02 Andrey AlekseenkoAvoid passing a temporary object to emplace_back tree | commitdiff
2021-06-30 Pascal MerzUse MDP database for simulator equivalence tests tree | commitdiff
2021-06-30 Mark AbrahamTest with newer compilers in CI tree | commitdiff
2021-06-30 Berk HessPort basic pull test to gtest framework tree | commitdiff
2021-06-30 Andrey AlekseenkoFix GCC warning tree | commitdiff
2021-06-29 Mark AbrahamMove GPU 3D FFT code to fft module tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-29 Andrey AlekseenkoRevert "Enable back floating-point exceptions for SYCL... tree | commitdiff
2021-06-29 Dmitry MorozovFix leak in copy_t_atoms tree | commitdiff
2021-06-26 Mark AbrahamDecouple PME GPU 3DFFT from PME GPU module tree | commitdiff
2021-06-25 Paul BauerFix wallcycle counting tree | commitdiff
2021-06-24 Andrey AlekseenkoSYCL NBNXM: Use hand-crafted energy reduction tree | commitdiff
2021-06-23 Andrey AlekseenkoEnable back floating-point exceptions for SYCL build tree | commitdiff
2021-06-21 Eliane BriandReworked convert-tpr runtime extension tree | commitdiff
2021-06-21 Mark AbrahamContinue fixing warnings with clang as host compiler tree | commitdiff
2021-06-18 Berk HessSpeed up grompp LJ parameter generation tree | commitdiff
2021-06-18 Andrey AlekseenkoUpdate device detection code for hipSYCL tree | commitdiff
2021-06-18 Pascal MerzIntroduce ReferenceTemperatureManager tree | commitdiff
2021-06-17 Mark AbrahamFix warnings when clang is the CUDA host compiler tree | commitdiff
2021-06-17 Andrey AlekseenkoFix clang-format in src/gromacs/fft/fft_mkl.cpp tree | commitdiff
2021-06-17 Andrey AlekseenkoSYCL: Reduce the number of atomic ops in NBNXM fShift... tree | commitdiff
2021-06-17 Andrey AlekseenkoImprove hipSYCL GpuEventSynchronizer implementation tree | commitdiff
2021-06-17 Mark AbrahamRework -Weverything tree | commitdiff
2021-06-16 Mark AbrahamUse doxygen properly tree | commitdiff
2021-06-16 Paul BauerRemove workaround for old clang tree | commitdiff
2021-06-16 M. Eric IrrgangImprove robustness of StopSignalClient test. tree | commitdiff
2021-06-16 Pascal MerzPrepare free energy element for external FEP state... tree | commitdiff
2021-06-16 Joe JordanUse unique_ptr<ListedForcesGpu> in forcerec tree | commitdiff
2021-06-16 Mark AbrahamFix reporting of quadrupole moment tree | commitdiff
2021-06-15 Mark AbrahamUpdate interface of gmx_stats_t tree | commitdiff
2021-06-15 Mark AbrahamRemove some NOLINT now that clang-tidy-11 is required tree | commitdiff
2021-06-11 Andrey AlekseenkoSYCL: Shorten mangled kernel name types tree | commitdiff
2021-06-10 Paul BauerUpdate parts of the CPU CMAP kernel tree | commitdiff
2021-06-10 Pascal MerzRefactor temperature annealing tree | commitdiff
2021-06-10 Pascal MerzAllow elements to schedule pre-step and post-step functions tree | commitdiff
2021-06-09 Andrey AlekseenkoRemove some unused-but-set variables tree | commitdiff
2021-06-09 Andrey AlekseenkoBump hipSYCL version in the CI container tree | commitdiff
2021-06-09 Artem ZhmurovUse [..] instead of at(..) in LINCS GPU data management... tree | commitdiff
2021-06-09 Artem ZhmurovCompute reference indices in GPU LINCS upon data prepar... tree | commitdiff
2021-06-09 Joe JordanExpose and test getVdwKernelType tree | commitdiff
2021-06-09 Paul BauerAdd .clang-tidy file for nbnxn tests tree | commitdiff
2021-06-09 Pascal MerzPrepare simulated annealing refactoring tree | commitdiff
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