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alexxy/gromacs.git
2021-02-28 Joe JordanUse more const ref in domdec API commit | commitdiff | tree | snapshot
2021-02-26 Paul BauerAdd coverage build to post merge commit | commitdiff | tree | snapshot
2021-02-26 Joe JordanOnly use const ref for mtop and inputrec in domdec commit | commitdiff | tree | snapshot
2021-02-26 Artem ZhmurovAdd device-to-device copy function wrapper with tests... commit | commitdiff | tree | snapshot
2021-02-26 Mark AbrahamDeprecate gmx::Any commit | commitdiff | tree | snapshot
2021-02-26 Pascal MerzIntroduce GTest regression tests for replica exchange commit | commitdiff | tree | snapshot
2021-02-25 Pascal MerzIncrease multsim test flexibility, test multisim + DD commit | commitdiff | tree | snapshot
2021-02-25 Pascal MerzFix testing of positions against reference data commit | commitdiff | tree | snapshot
2021-02-24 Artem ZhmurovAdd tests on asynchronous host-to-device copy and back commit | commitdiff | tree | snapshot
2021-02-24 Paul BauerRework state checkpoint enum handling commit | commitdiff | tree | snapshot
2021-02-24 Artem ZhmurovUse GpuTimers in CUDA and OpenCL versions of NBNXM... commit | commitdiff | tree | snapshot
2021-02-23 Pascal MerzFix multi-sim checkpoint writing bug commit | commitdiff | tree | snapshot
2021-02-23 Joe JordanUse verbose names in init_forcerec commit | commitdiff | tree | snapshot
2021-02-23 Artem ZhmurovFix doxygen in domdec commit | commitdiff | tree | snapshot
2021-02-23 Artem ZhmurovUse getAtomRanges(...) function in NBNXM more commit | commitdiff | tree | snapshot
2021-02-22 Mark AbrahamHide newly exposed domdec internals commit | commitdiff | tree | snapshot
2021-02-22 Joe JordanHold unique_ptr to gmx_ewald_tab_t in forcerec commit | commitdiff | tree | snapshot
2021-02-22 Joe JordanHold unique_ptr for interaction_const in forcerec commit | commitdiff | tree | snapshot
2021-02-22 Mark AbrahamFix code so clang-tidy no longer complains commit | commitdiff | tree | snapshot
2021-02-22 ejjordanremove InteractionLocality from PairListSet constructor commit | commitdiff | tree | snapshot
2021-02-22 Artem ZhmurovUnify NB atoms and staging data structures in OpenCL... commit | commitdiff | tree | snapshot
2021-02-22 Paul BauerRemove raw pointer to gmx_reverse_top commit | commitdiff | tree | snapshot
2021-02-22 Berk HessReduce use of gmx_domdec_t in domdec_topology.cpp commit | commitdiff | tree | snapshot
2021-02-22 Paul BauerRefactor md_enums commit | commitdiff | tree | snapshot
2021-02-22 Artem ZhmurovAdd FloatN aliases to OpenCL and use them in NBNXM commit | commitdiff | tree | snapshot
2021-02-22 Artem ZhmurovAdd FloatN aliases to CUDA and use them in NBNXM commit | commitdiff | tree | snapshot
2021-02-22 Andrey AlekseenkoRename our SYCL aliases floatN to FloatN commit | commitdiff | tree | snapshot
2021-02-20 Artem ZhmurovSet temperature scaling groups upon construction of... commit | commitdiff | tree | snapshot
2021-02-20 Joe JordanRemove unsed structs from nblist and use vector in... commit | commitdiff | tree | snapshot
2021-02-19 Joe JordanRevome unused code from nsgrid commit | commitdiff | tree | snapshot
2021-02-19 Berk HessClean up DD reverse topology options commit | commitdiff | tree | snapshot
2021-02-19 Joe JordanUse const refs in init_nb_verlet commit | commitdiff | tree | snapshot
2021-02-19 Andrey AlekseenkoReplace sqrt with std::sqrt in mdatoms.cpp commit | commitdiff | tree | snapshot
2021-02-19 ejjordanPass restraint data structures to bonded functions commit | commitdiff | tree | snapshot
2021-02-19 Artem ZhmurovUnify and clarify a couple of macro definitions in... commit | commitdiff | tree | snapshot
2021-02-19 Joe JordanRename and add doxygen to reaction field params in... commit | commitdiff | tree | snapshot
2021-02-18 Joe JordanUse unique_ptr for forcerec in runner commit | commitdiff | tree | snapshot
2021-02-18 Andrey AlekseenkoMake the use of GpuEventSynchronizer in SYCL conformant... commit | commitdiff | tree | snapshot
2021-02-18 ejjordanFix includes and forward declarations of domdec in... commit | commitdiff | tree | snapshot
2021-02-18 ejjordanUse array in gmx_domdec_zones_t commit | commitdiff | tree | snapshot
2021-02-18 Paul BauerFix doxygen in SYCL code commit | commitdiff | tree | snapshot
2021-02-18 Pascal MerzImplement velocity terms for virtual sites commit | commitdiff | tree | snapshot
2021-02-18 Andrey AlekseenkoSYCL NBNXM offload support commit | commitdiff | tree | snapshot
2021-02-18 Szilárd PállClean up box vector constants in do_force commit | commitdiff | tree | snapshot
2021-02-18 Andrey AlekseenkoFix clang-8-cuda-10.0 container commit | commitdiff | tree | snapshot
2021-02-18 Paul BauerUpdate CMake requirement to 3.16.3 commit | commitdiff | tree | snapshot
2021-02-17 Pascal MerzIntroduce test checking freeze groups commit | commitdiff | tree | snapshot
2021-02-17 Andrey AlekseenkoAdd -DGMX_SYCL_HIPSYCL cmake option commit | commitdiff | tree | snapshot
2021-02-17 Artem ZhmurovUse GpuEventSynchronizer in NBNXM commit | commitdiff | tree | snapshot
2021-02-17 ejjordanRemove dead function declarations from forcerec commit | commitdiff | tree | snapshot
2021-02-17 ejjordanMore const in edsam functions commit | commitdiff | tree | snapshot
2021-02-17 ejjordanUse const ref to mtop in init_forcerec commit | commitdiff | tree | snapshot
2021-02-16 Szilárd PállSupport checking event status in GpuEventSynchronizer commit | commitdiff | tree | snapshot
2021-02-16 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 5 commit | commitdiff | tree | snapshot
2021-02-16 Andrey AlekseenkoAdd support for Clang-CUDA 11.x and a post-merge CI... commit | commitdiff | tree | snapshot
2021-02-16 Joe JordanUse const ref to inputrec in do_force commit | commitdiff | tree | snapshot
2021-02-16 Andrey AlekseenkoAdd container with LLVM 11, CUDA 11.2.1, hipSYCL commit | commitdiff | tree | snapshot
2021-02-16 Pascal MerzIntroduce virtual sites test commit | commitdiff | tree | snapshot
2021-02-15 Andrey AlekseenkoRework SYCL CMake machinery to be compatible with hipSYCL commit | commitdiff | tree | snapshot
2021-02-15 Pascal MerzMake the restraint history const during force calculation commit | commitdiff | tree | snapshot
2021-02-15 Paul BauerFix clang-tidy-11 for topology module commit | commitdiff | tree | snapshot
2021-02-15 Sebastian KehlExpose mk_nbfp and make_ljpme_c6grid. commit | commitdiff | tree | snapshot
2021-02-13 Paul BauerFix release docs build commit | commitdiff | tree | snapshot
2021-02-12 Sebastian KehlFix leaked memory created in make_ljpme_c6grid. commit | commitdiff | tree | snapshot
2021-02-12 Andrey AlekseenkoAdd gmx::isPowerOfTwo function commit | commitdiff | tree | snapshot
2021-02-12 Mark AbrahamMerge branch release-2021 into master commit | commitdiff | tree | snapshot
2021-02-12 Paul BauerRemove unused function commit | commitdiff | tree | snapshot
2021-02-12 Mark AbrahamImprove CUDA codegen flags commit | commitdiff | tree | snapshot
2021-02-12 Pascal MerzMove virtual site calculation commit | commitdiff | tree | snapshot
2021-02-11 Joe JordanUse unique_ptr for tables commit | commitdiff | tree | snapshot
2021-02-11 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 3 commit | commitdiff | tree | snapshot
2021-02-11 Pascal MerzDisable cos acceleration for non leap-frog code paths commit | commitdiff | tree | snapshot
2021-02-11 Andrey AlekseenkoSafer handling of empty cells in Grid::sortColumnsCpuGe... commit | commitdiff | tree | snapshot
2021-02-11 Artem ZhmurovFix MPI build commit | commitdiff | tree | snapshot
2021-02-11 M. Eric IrrgangUse GmxManageMPI variables for gmxapi. commit | commitdiff | tree | snapshot
2021-02-11 Pascal MerzAllow specific diagonostic ignore for GCC only commit | commitdiff | tree | snapshot
2021-02-11 Paul BauerPrepare changes to docker images for python packages commit | commitdiff | tree | snapshot
2021-02-10 Berk HessFix gmx_rmpbc_init with InteractionDefinitions commit | commitdiff | tree | snapshot
2021-02-10 Paul BauerFix llvm build in docker container commit | commitdiff | tree | snapshot
2021-02-10 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 4 commit | commitdiff | tree | snapshot
2021-02-10 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 1 commit | commitdiff | tree | snapshot
2021-02-09 Pascal MerzRe-fix md-vv Trotter kinetic energy and temperature commit | commitdiff | tree | snapshot
2021-02-09 Andrey AlekseenkoSYCL compilation and code compatibility changes commit | commitdiff | tree | snapshot
2021-02-09 Andrey AlekseenkoFix SYCL clearDeviceBufferAsync<float3> commit | commitdiff | tree | snapshot
2021-02-09 Artem ZhmurovName streams after locality commit | commitdiff | tree | snapshot
2021-02-09 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 2 commit | commitdiff | tree | snapshot
2021-02-09 Pascal MerzMake temperature and pressure coupling enums enum classes commit | commitdiff | tree | snapshot
2021-02-09 Mark AbrahamRemove tree-reduce algorithm commit | commitdiff | tree | snapshot
2021-02-09 Andrey AlekseenkodispatchTemplatedFunction: dispatch by bool commit | commitdiff | tree | snapshot
2021-02-09 Artem ZhmurovFix clang-format commit | commitdiff | tree | snapshot
2021-02-09 Paul BauerFix range check bug in gmx covar commit | commitdiff | tree | snapshot
2021-02-08 Paul BauerTag images on the branch as release-2021 commit | commitdiff | tree | snapshot
2021-02-08 Andrey AlekseenkoDisable FPE for SYCL builds commit | commitdiff | tree | snapshot
2021-02-08 Paul BauerFix clang-tidy-11 for trajectoryanalysis commit | commitdiff | tree | snapshot
2021-02-08 Paul BauerRemoved "math.h" included from clang-tidy commit | commitdiff | tree | snapshot
2021-02-08 Artem ZhmurovParametrize constraints test over the test systems commit | commitdiff | tree | snapshot
2021-02-07 Szilárd PállFix clang-tidy 11 warning in nbnxm ocl kernels commit | commitdiff | tree | snapshot
2021-02-07 Andrey AlekseenkoReplace custom implementations of GCD with std::gcd commit | commitdiff | tree | snapshot
2021-02-06 Mark AbrahamAdd style code for function static variables commit | commitdiff | tree | snapshot
2021-02-05 Mark AbrahamEnsure GoogleTest builds properly commit | commitdiff | tree | snapshot
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