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alexxy/gromacs.git
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
2021-02-08 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 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 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 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 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 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 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
2021-02-01 Mark AbrahamRemove x86 MIC support 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 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
2021-01-29 Paul BauerPrepare for first 2021 patch release commit | commitdiff | tree | snapshot
2021-01-28 Alan GrayMove initiation of local CPU force H2D transfer to... commit | commitdiff | tree | snapshot
2021-01-28 Paul BauerGROMACS 2021 release commit | commitdiff | tree | snapshot
2021-01-28 Paul BauerFix NB-LIB copyright commit | commitdiff | tree | snapshot
2021-01-28 Paul BauerFix formatting in random/seed.cpp commit | commitdiff | tree | snapshot
2021-01-28 kanduriFix failing listed-forces test commit | commitdiff | tree | snapshot
2021-01-28 Andrey AlekseenkoReintroduce CI job descriptions commit | commitdiff | tree | snapshot
2021-01-27 Pascal MerzRemove constant acceleration groups commit | commitdiff | tree | snapshot
2021-01-27 Andrey AlekseenkoSYCL: fix typo in a test and clean-up non-standard... commit | commitdiff | tree | snapshot
2021-01-27 Mark AbrahamTest python 3.9.1 commit | commitdiff | tree | snapshot
2021-01-27 Christian BlauClarify lambda vector usage with figure in manual commit | commitdiff | tree | snapshot
2021-01-26 Paul BauerAdd new sample script for listed forces commit | commitdiff | tree | snapshot
2021-01-26 Szilárd PállChange default Ewald kernel to tabulated on NVIDIA... commit | commitdiff | tree | snapshot
2021-01-26 Mark AbrahamFix default for xpm2gmx tick-mark spacings commit | commitdiff | tree | snapshot
2021-01-26 Pascal MerzEnable grompp to read virtual_site1 commit | commitdiff | tree | snapshot
2021-01-26 ejjordanAdd necessary dependence of sample test on check-nblib commit | commitdiff | tree | snapshot
2021-01-26 Mark AbrahamStop installing NB-LIB argon-forces-integration binary commit | commitdiff | tree | snapshot
2021-01-25 Mark AbrahamUse ctest better to run NB-LIB sample code as a test commit | commitdiff | tree | snapshot
2021-01-25 Andrey AlekseenkoUpdate self-documentation in admin/git-pre-commit commit | commitdiff | tree | snapshot
2021-01-25 Mark AbrahamLog progress from gmx msd better commit | commitdiff | tree | snapshot
2021-01-25 Joe JordanCheck availability of compile flags at cmake time commit | commitdiff | tree | snapshot
2021-01-25 ejjordanRename DefaultAngle to HarmonicAngleType in nblib liste... commit | commitdiff | tree | snapshot
2021-01-25 Berk HessMTS release note commit | commitdiff | tree | snapshot
2021-01-24 M. Eric IrrgangUpdate Dockerfiles for Python subpackages. commit | commitdiff | tree | snapshot
2021-01-24 M. Eric IrrgangFinalize gmxapi Python package version 0.2. commit | commitdiff | tree | snapshot
2021-01-22 Szilárd PállDisable CUDA textures also on NVIDIA Ampere A100 commit | commitdiff | tree | snapshot
2021-01-21 Mark AbrahamEnsure residue name used by pdb2gmx matches rtp name commit | commitdiff | tree | snapshot
2021-01-21 Andrey AlekseenkoKeep the number of tMPI ranks consistent with the numbe... commit | commitdiff | tree | snapshot
2021-01-21 Szilárd PállMinor naming fix in OpenCL nbnxm kernels commit | commitdiff | tree | snapshot
2021-01-21 Mark AbrahamSuggest a workaround for pulling with -deffnm commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerUse correct python interpreter cmake check commit | commitdiff | tree | snapshot
2021-01-20 Mark AbrahamDescribe the configured precision correctly for mdrun commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerNBLIB: Remove preprocessor macros commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerFix TPR handling for older versions. commit | commitdiff | tree | snapshot
2021-01-20 Paul BauerFix checksumming code commit | commitdiff | tree | snapshot
2021-01-20 Mark AbrahamFix PaddedVector move constructor commit | commitdiff | tree | snapshot
2021-01-20 Mark AbrahamReport hwloc 1.x deprecation only when found commit | commitdiff | tree | snapshot
2021-01-19 Berk HessChange default MTS force group selection commit | commitdiff | tree | snapshot
2021-01-19 Szilárd PállDisable CUDA textures on NVIDIA Volta commit | commitdiff | tree | snapshot
2021-01-19 Mark AbrahamDeprecate mdrun -deffnm commit | commitdiff | tree | snapshot
2021-01-19 Pascal MerzFix modular simulator log writing in fresh simulation... commit | commitdiff | tree | snapshot
2021-01-19 Szilárd PállAdd G. Gouaillardet to the list of contributors commit | commitdiff | tree | snapshot
2021-01-12 Pascal MerzMake inputrec const at simulator level (leaves some... commit | commitdiff | tree | snapshot
2021-01-12 Berk HessAvoid NMR restraints calls for MTS levels > 0 commit | commitdiff | tree | snapshot
2021-01-11 Mark AbrahamRemove mdrun-only build configuration commit | commitdiff | tree | snapshot
2021-01-11 Pascal MerzFix copyright year commit | commitdiff | tree | snapshot
2021-01-09 Andrey Alekseenkodensityfit: Fix typo in use of iterators commit | commitdiff | tree | snapshot
2021-01-08 Pascal MerzMake inputrec const everywhere in modular simulator commit | commitdiff | tree | snapshot
2021-01-08 Gilles GouaillardetARM_SVE: misc fixes commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzFix periodic actions test commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerAdd new GROMACS logo commit | commitdiff | tree | snapshot
2021-01-07 Gilles Gouaillardetarm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE... commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerWrite copyright output files as utf8 commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzAdd trivial const qualifiers for inputrec commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerFix nightly webpage upload commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzSimplify test mdp handling commit | commitdiff | tree | snapshot
2021-01-07 Pascal MerzReduce code duplication between Berendsen and c-rescale... commit | commitdiff | tree | snapshot
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