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alexxy/gromacs.git
2019-01-22 Berk HessRemove now usused GPU alloc/free functions commit | commitdiff | tree | snapshot
2019-01-22 Berk HessConvert NbnxnPairlistGpu to C++ commit | commitdiff | tree | snapshot
2019-01-22 Mark AbrahamRemove init_md and improve init_em commit | commitdiff | tree | snapshot
2019-01-21 Mark AbrahamClean up initialize_lambdas commit | commitdiff | tree | snapshot
2019-01-21 Kevin BoydConvert gmx_update_t to C++ commit | commitdiff | tree | snapshot
2019-01-21 Berk HessConvert nbnxn_atomdata_t to C++ commit | commitdiff | tree | snapshot
2019-01-21 Paul BauerRefactor ResidueTypes commit | commitdiff | tree | snapshot
2019-01-18 Kevin BoydAdd tests for gmx mindist commit | commitdiff | tree | snapshot
2019-01-18 Paul BauerChange one gmx_mtop_t atom loop to C++ commit | commitdiff | tree | snapshot
2019-01-18 Kevin BoydMove non-analysis tools from gmxana to gmxpreprocess commit | commitdiff | tree | snapshot
2019-01-18 Mark AbrahamRemove ctest section called simple commit | commitdiff | tree | snapshot
2019-01-18 M. Eric IrrgangRemove .travis.yml Travis-CI config file. commit | commitdiff | tree | snapshot
2019-01-17 Paul BauerChange ResidueTypes to class commit | commitdiff | tree | snapshot
2019-01-17 David van der... Allow multiple coordinate sets in listed_forces test. commit | commitdiff | tree | snapshot
2019-01-17 David van der... Moved one regressiontest to core gromacs. commit | commitdiff | tree | snapshot
2019-01-16 Mark AbrahamRemove several unnecessary things commit | commitdiff | tree | snapshot
2019-01-16 Berk HessRename HostVector to PaddedHostVector commit | commitdiff | tree | snapshot
2019-01-15 Mark AbrahamReverted standard ExternalProject for FFTW download commit | commitdiff | tree | snapshot
2019-01-15 Roland SchulzRequire cmake 3.9.6 commit | commitdiff | tree | snapshot
2019-01-15 Paul BauerRemove raw pointers in index handling commit | commitdiff | tree | snapshot
2019-01-15 Kevin BoydFix tiny leak in pleasecite.cpp commit | commitdiff | tree | snapshot
2019-01-14 Mark AbrahamRemove ctest section called kernel commit | commitdiff | tree | snapshot
2019-01-14 Kevin BoydPartial conversion of gmx msd to std::vector commit | commitdiff | tree | snapshot
2019-01-14 Mark AbrahamMigrate TPI testing to Verlet scheme commit | commitdiff | tree | snapshot
2019-01-14 Paul BauerRefactor AtomProperties into C++ commit | commitdiff | tree | snapshot
2019-01-14 David van der... MSD tests for the -mol option. commit | commitdiff | tree | snapshot
2019-01-13 Mark AbrahamImprove use of gmxpreprocess headers commit | commitdiff | tree | snapshot
2019-01-13 Kevin BoydFix small leak in constraints commit | commitdiff | tree | snapshot
2019-01-13 Kevin BoydAdd grompp check for usage of "define" field in mdp commit | commitdiff | tree | snapshot
2019-01-11 Paul BauerMake AtomProperties class with Impl commit | commitdiff | tree | snapshot
2019-01-11 Mark AbrahamUse enum class for grompp directives commit | commitdiff | tree | snapshot
2019-01-11 Mark AbrahamAdd helper functionality for safer enumerations commit | commitdiff | tree | snapshot
2019-01-11 David van der... Added low-level tests for improper dihedrals. commit | commitdiff | tree | snapshot
2019-01-10 Berk HessSplit nbnxn_atomdata_init() commit | commitdiff | tree | snapshot
2019-01-10 Berk HessChange grid pointers in nbnxn search to references commit | commitdiff | tree | snapshot
2019-01-10 Mark AbrahamAdd more checks for division by zero commit | commitdiff | tree | snapshot
2019-01-10 Berk HessSplit nbnxn_list_work_t and change to C++ commit | commitdiff | tree | snapshot
2019-01-10 Paul BauerFix string handling in vmdio commit | commitdiff | tree | snapshot
2019-01-10 Paul BauerAdd mtop comparison function commit | commitdiff | tree | snapshot
2019-01-10 Berk HessUse std::vector in NbnxnPairlistCpu commit | commitdiff | tree | snapshot
2019-01-09 Mark AbrahamFix eioNames commit | commitdiff | tree | snapshot
2019-01-09 Paul BauerFix uncrustify complaining about files commit | commitdiff | tree | snapshot
2019-01-09 Kevin BoydClean up thread teardown commit | commitdiff | tree | snapshot
2019-01-09 Berk HessAdded DefaultInitializationAllocator commit | commitdiff | tree | snapshot
2019-01-09 Kevin BoydClean up PME load balancing struct commit | commitdiff | tree | snapshot
2019-01-07 Paul BauerReuse Sphinx environment again commit | commitdiff | tree | snapshot
2019-01-07 Kevin BoydClean up ekind struct commit | commitdiff | tree | snapshot
2019-01-07 Mark AbrahamFinish removing group-scheme all-vs-all support commit | commitdiff | tree | snapshot
2019-01-06 Kevin BoydConvert t_vcm to C++, plugging a memory leak commit | commitdiff | tree | snapshot
2019-01-04 Berk HessSplit nbnxn pairlist types for CPU and GPU commit | commitdiff | tree | snapshot
2019-01-04 Berk HessReplace NBNXN_CPU_CLUSTER_I_SIZE by c_nbnxnCpuIClusterSize commit | commitdiff | tree | snapshot
2019-01-04 Paul BauerChange gmx_localtop_t to C++ commit | commitdiff | tree | snapshot
2019-01-02 Szilárd PállFix clang 6 warning commit | commitdiff | tree | snapshot
2019-01-02 Kevin BoydFree topology in non-DD simulations commit | commitdiff | tree | snapshot
2019-01-02 Mark AbrahamMerge branch release-2019 commit | commitdiff | tree | snapshot
2018-12-31 Paul BauerPrepare for 2019.1 commit | commitdiff | tree | snapshot
2018-12-31 Paul BauerGROMACS 2019 release commit | commitdiff | tree | snapshot
2018-12-31 Szilárd PállFix release notes typo commit | commitdiff | tree | snapshot
2018-12-31 Szilárd PállAdd CUDA CC 7.5 (Turing) support with nvcc commit | commitdiff | tree | snapshot
2018-12-31 Kevin BoydOnly report intra-sim communication with multiple ranks commit | commitdiff | tree | snapshot
2018-12-31 Paul BauerMerge branch release-2018 into release-2019 commit | commitdiff | tree | snapshot
2018-12-31 David van der... Moved generic simulationdatabase code to testutils. commit | commitdiff | tree | snapshot
2018-12-31 Kevin BoydFree more memory in constraints cleanup commit | commitdiff | tree | snapshot
2018-12-30 David van der... Moved input files for tests to simulation database. commit | commitdiff | tree | snapshot
2018-12-30 David van der... Implemented native normal mode analysis tests. commit | commitdiff | tree | snapshot
2018-12-28 Kevin BoydChange t_extmass pointers to std::vector commit | commitdiff | tree | snapshot
2018-12-28 Kevin BoydConvert gmx_stochd_t to C++ commit | commitdiff | tree | snapshot
2018-12-27 Szilárd PállUse std::swap in LINCS commit | commitdiff | tree | snapshot
2018-12-27 Paul BauerDocument OpenCL timer issue. commit | commitdiff | tree | snapshot
2018-12-27 Berk HessUse AtomPair for LINCS indexing commit | commitdiff | tree | snapshot
2018-12-27 Artem ZhmurovThe tests for LINCS and SHAKE constraints. commit | commitdiff | tree | snapshot
2018-12-27 Berk HessUse arrayref in LINCS commit | commitdiff | tree | snapshot
2018-12-27 Kevin BoydUse std::vector for trotter_seq commit | commitdiff | tree | snapshot
2018-12-27 Kevin BoydMake all thread-mpi threads release cr structure commit | commitdiff | tree | snapshot
2018-12-27 Kevin BoydRemove unused function declarations in update.h commit | commitdiff | tree | snapshot
2018-12-26 Kevin BoydFix small leaks in do_md cleanup commit | commitdiff | tree | snapshot
2018-12-26 Christian Blaumdspan - basic_mdspan and mdspan declaration commit | commitdiff | tree | snapshot
2018-12-24 Teemu MurtolaUse label to select doxygen version commit | commitdiff | tree | snapshot
2018-12-22 Paul BauerFix mdrun -nb GPU on non-gpu builds commit | commitdiff | tree | snapshot
2018-12-22 David van der... Revert "Removed t_topology from gmx msd" commit | commitdiff | tree | snapshot
2018-12-22 Szilárd PállRuntime check of device OpenCL support commit | commitdiff | tree | snapshot
2018-12-22 Mark AbrahamFix unused parameter warning commit | commitdiff | tree | snapshot
2018-12-22 Aleksei IupinovAdd a sanity check for OpenCL devices commit | commitdiff | tree | snapshot
2018-12-22 Jiannan LiuMissing factor of 2 in cos-acceleration commit | commitdiff | tree | snapshot
2018-12-21 Berk HessImprove nbnxn cjFromCi() function commit | commitdiff | tree | snapshot
2018-12-21 Kevin BoydFree global_stat at end of do_md commit | commitdiff | tree | snapshot
2018-12-21 Kevin BoydCall wallcycle counter cleanup function commit | commitdiff | tree | snapshot
2018-12-21 Kevin BoydFix leak in legacymdrunoptions commit | commitdiff | tree | snapshot
2018-12-21 Kevin BoydFix small leak in forcerec commit | commitdiff | tree | snapshot
2018-12-21 Szilárd PállMake jenkins own-fftw verify use local tarball commit | commitdiff | tree | snapshot
2018-12-20 Christian Blaumdspan - basic accessor policy commit | commitdiff | tree | snapshot
2018-12-20 Christian Blaumdspan - mapping for right layout commit | commitdiff | tree | snapshot
2018-12-20 Szilárd PállFix CUDA compiled target-device compatibility check commit | commitdiff | tree | snapshot
2018-12-20 Szilárd PállCorrect CUDA compatibility check commit | commitdiff | tree | snapshot
2018-12-20 Szilárd PállMerge "Merge branch release-2018 into release-2019... commit | commitdiff | tree | snapshot
2018-12-20 David van der... Removed t_topology from gmx msd commit | commitdiff | tree | snapshot
2018-12-19 M. Eric IrrgangRestrict number of OpenMP threads during testing. commit | commitdiff | tree | snapshot
2018-12-19 Jiannan LiuMissing factor of 2 in cos-acceleration commit | commitdiff | tree | snapshot
2018-12-19 Paul BauerMerge "Merge release-2019 branch into master" commit | commitdiff | tree | snapshot
2018-12-18 Szilárd PállMerge release-2019 branch into master commit | commitdiff | tree | snapshot
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