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alexxy/gromacs.git
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
2021-02-05 Paul BauerClean up domdec again after clang-tidy-11 fixes commit | commitdiff | tree | snapshot
2021-02-05 Paul BauerClang-tidy-11 fixes for utility commit | commitdiff | tree | snapshot
2021-02-05 Cathrine BerghUpdated logos commit | commitdiff | tree | snapshot
2021-02-05 Paul BauerFix clang-tidy-11 for domdec and utility commit | commitdiff | tree | snapshot
2021-02-05 Joe JordanUse raw strings instead of format in docker build script commit | commitdiff | tree | snapshot
2021-02-05 Mark AbrahamRemove VMX SIMD commit | commitdiff | tree | snapshot
2021-02-04 Mark AbrahamDefine M_PI when it is not defined commit | commitdiff | tree | snapshot
2021-02-04 Mark AbrahamRemove support for ARMv7 and NEON commit | commitdiff | tree | snapshot
2021-02-04 Paul BauerRemove no longer needed macro define commit | commitdiff | tree | snapshot
2021-02-04 Mark AbrahamFix refactoring issue commit | commitdiff | tree | snapshot
2021-02-04 Artem ZhmurovMake LJ combination rule enum into an enum class commit | commitdiff | tree | snapshot
2021-02-04 Mark AbrahamEnsure no UB in writing forces commit | commitdiff | tree | snapshot
2021-02-03 Mark AbrahamFix handling of tip4p in pdb2gmx commit | commitdiff | tree | snapshot
2021-02-03 Andrey AlekseenkoInitialize rollingPruningNumParts in init_plist commit | commitdiff | tree | snapshot
2021-02-03 Paul BauerUpdate llvm docker build commit | commitdiff | tree | snapshot
2021-02-03 Mark AbrahamFix test of not_null commit | commitdiff | tree | snapshot
2021-02-03 Paul BauerFix issues found by static analyzer commit | commitdiff | tree | snapshot
2021-02-03 Mark AbrahamRemove support for Intel classic compiler commit | commitdiff | tree | snapshot
2021-02-02 Andrey AlekseenkoRemove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc commit | commitdiff | tree | snapshot
2021-02-02 Szilárd PállImprove DLB recommendation commit | commitdiff | tree | snapshot
2021-02-02 Artem ZhmurovUse make_unique instead of reset when private implement... commit | commitdiff | tree | snapshot
2021-02-02 Mark AbrahamRemove support for Fujitsu Sparc64 HPC-ACE commit | commitdiff | tree | snapshot
2021-02-02 Mark AbrahamFix compiler-version checks for C++17 requirements commit | commitdiff | tree | snapshot
2021-02-01 Mark AbrahamRemove x86 MIC support commit | commitdiff | tree | snapshot
2021-02-01 Mark AbrahamAdd necessary include commit | commitdiff | tree | snapshot
2021-02-01 Mark AbrahamReplace gmx::Mutex with std::mutex commit | commitdiff | tree | snapshot
2021-02-01 Paul BauerFix clang-tidy commit | commitdiff | tree | snapshot
2021-01-31 Mark AbrahamRequire MPI 2.0 commit | commitdiff | tree | snapshot
2021-01-29 Artem ZhmurovRmove dependency on Constraints object from compute_glo... commit | commitdiff | tree | snapshot
2021-01-29 Hubert SantuzAllow MdModules to access the topology during simulatio... commit | commitdiff | tree | snapshot
2021-01-29 Christian BlauUpdate release note on QM/MM deprication commit | commitdiff | tree | snapshot
2021-01-29 Szilárd PállImprove CUDA codegen flags commit | commitdiff | tree | snapshot
2021-01-29 Roland SchulzUse cxx mpi commit | commitdiff | tree | snapshot
2021-01-29 Mark AbrahamRemove PrivateImplPointer in favour of std::unique_ptr commit | commitdiff | tree | snapshot
2021-01-29 Dmitry MorozovAdded functionality that allows MdModules to disable... commit | commitdiff | tree | snapshot
2021-01-29 Mark AbrahamMerge branch release-2021 commit | commitdiff | tree | snapshot
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