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alexxy/gromacs.git
2021-03-10 Paul BauerChange vector references to Arrayref in AWH commit | commitdiff | tree | snapshot
2021-03-10 Andrey AlekseenkoRevert "Wrap more device pointers in DeviceBuffer"... commit | commitdiff | tree | snapshot
2021-03-10 Pascal MerzDon't test for pressure in replica exchange regression commit | commitdiff | tree | snapshot
2021-03-10 Andrey AlekseenkoDisable GPU update in the presence of frozen atoms commit | commitdiff | tree | snapshot
2021-03-10 Andrey AlekseenkoWrap more device pointers in DeviceBuffer commit | commitdiff | tree | snapshot
2021-03-09 Artem ZhmurovUnify gpu_copy_xq_to_gpu(...) function commit | commitdiff | tree | snapshot
2021-03-09 ejjordanMove radian-angle conversions to math/utility commit | commitdiff | tree | snapshot
2021-03-09 Joe JordanUse constexpr for physical constants and move them... commit | commitdiff | tree | snapshot
2021-03-09 Paul BauerFix missing stdint.h commit | commitdiff | tree | snapshot
2021-03-08 Mark AbrahamRevert "Use std::aligned_alloc" commit | commitdiff | tree | snapshot
2021-03-08 Andrey AlekseenkoUse map to speed up PreprocessingAtomTypes::atomTypeFro... commit | commitdiff | tree | snapshot
2021-03-08 ejjordanRemove includes from math/utilities that are not needed... commit | commitdiff | tree | snapshot
2021-03-08 Andrey AlekseenkoFix "wait before marking" synchronization bug commit | commitdiff | tree | snapshot
2021-03-07 Andrey AlekseenkoFix clang-tidy complaint failing our CI lint test commit | commitdiff | tree | snapshot
2021-03-05 Andrey AlekseenkoFix typo introduced during nbfp_comb refactoring commit | commitdiff | tree | snapshot
2021-03-05 Szilárd PállClarify the SYCL subgroup size on different targets commit | commitdiff | tree | snapshot
2021-03-05 Paul BauerRemove physical constant enums commit | commitdiff | tree | snapshot
2021-03-05 Mark AbrahamFix clang-format and naming of static variable commit | commitdiff | tree | snapshot
2021-03-05 Mark AbrahamIntroduce StringToEnumValue commit | commitdiff | tree | snapshot
2021-03-04 Paul BauerModernize AWH enumerations commit | commitdiff | tree | snapshot
2021-03-04 Szilárd Páll Simplify LJ parameter lookup commit | commitdiff | tree | snapshot
2021-03-03 Paul BauerCheck version names to be correct for release commit | commitdiff | tree | snapshot
2021-03-03 M. Eric IrrgangCreate a documentation section for GitLab Label guidelines. commit | commitdiff | tree | snapshot
2021-03-03 Mark AbrahamRemove PDO reading from gmx wham commit | commitdiff | tree | snapshot
2021-03-02 Paul BauerModernize atom enums commit | commitdiff | tree | snapshot
2021-03-02 Paul BauerFix nightly clang-tidy build commit | commitdiff | tree | snapshot
2021-03-02 Paul BauerUse optional instead of magic numbers in preprocessing commit | commitdiff | tree | snapshot
2021-03-02 Mark AbrahamUse std::aligned_alloc commit | commitdiff | tree | snapshot
2021-03-02 Andrey AlekseenkoSet up build with hipSYCL commit | commitdiff | tree | snapshot
2021-03-01 Joe JordanUse const ref for mtop and inputrec in EnergyOutput... commit | commitdiff | tree | snapshot
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
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