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alexxy/gromacs.git
2019-01-25 Berk HessFix LINCS bug from recent commit 211039fc commit | commitdiff | tree | snapshot
2019-01-25 Mark AbrahamBump required gcc compiler to 5.1 commit | commitdiff | tree | snapshot
2019-01-25 Mark AbrahamUse native cmake C++11 support commit | commitdiff | tree | snapshot
2019-01-24 Christian BlauRemove extra semicolons causing clang warnings. commit | commitdiff | tree | snapshot
2019-01-24 Paul BauerChange gcov to run on bs-mic commit | commitdiff | tree | snapshot
2019-01-23 Paul BauerFix bug introduced in 9c2eb03b commit | commitdiff | tree | snapshot
2019-01-23 Roland SchulzMerge release-2019 into master commit | commitdiff | tree | snapshot
2019-01-23 Roland SchulzMerge release-2018 into release-2019 commit | commitdiff | tree | snapshot
2019-01-23 Roland SchulzRename gmx Variant to Any commit | commitdiff | tree | snapshot
2019-01-23 Christian BlauMultidimensional data in canonical layout. commit | commitdiff | tree | snapshot
2019-01-23 Berk HessFix error with 2D/3D DLB commit | commitdiff | tree | snapshot
2019-01-23 Paul BauerIntroduce string comparison function commit | commitdiff | tree | snapshot
2019-01-23 Roland SchulzTurn SystemAtomIterator into proper iterator commit | commitdiff | tree | snapshot
2019-01-23 Paul BauerMove QMMM charge setting to grompp commit | commitdiff | tree | snapshot
2019-01-22 Berk HessAdd utility method to NbnxnPairlistGpu commit | commitdiff | tree | snapshot
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 Paul BauerPrepare for 2018.6 commit | commitdiff | tree | snapshot
2019-01-22 Mark AbrahamRemove init_md and improve init_em commit | commitdiff | tree | snapshot
2019-01-22 Paul BauerVersion 2018.5 commit | commitdiff | tree | snapshot
2019-01-22 Christoph JunghansgmxManageLmfit.cmake: enforce usage of 7.0 commit | commitdiff | tree | snapshot
2019-01-21 Mark AbrahamClean up initialize_lambdas commit | commitdiff | tree | snapshot
2019-01-21 Szilárd PállAdd CUDA CC 7.5 (Turing) support with nvcc commit | commitdiff | tree | snapshot
2019-01-21 Mark AbrahamFix trjconv -ndec 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 Mark AbrahamDisabled internal clFFT when using MSVC with OpenCL commit | commitdiff | tree | snapshot
2019-01-18 Mark AbrahamImprove nvcc error reporting 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 AbrahamMigrate test configuration off bs_mac commit | commitdiff | tree | snapshot
2019-01-16 Paul BauerFix memory leak in solvate 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 AbrahamImprove portability of PME on GPU code 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 Teemu MurtolaUse label to select doxygen version 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 AbrahamFix typo in release notes 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 Mark AbrahamAdd more checks for division by zero 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 Berk HessFix gcc-8 release warnings in tng_io 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
2019-01-08 Mark AbrahamFix trjconv -ndec commit | commitdiff | tree | snapshot
2019-01-08 Mark AbrahamSimplify reporting of GPU selection 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 Paul BauerRemove DOI entries when not on release patch 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
2019-01-04 Szilárd PállFix formatting warning commit | commitdiff | tree | snapshot
2019-01-04 Christoph JunghansgmxManageLmfit.cmake: enforce usage of 7.0 commit | commitdiff | tree | snapshot
2019-01-03 Berk HessFix segmentation fault in DD code 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
2019-01-02 Szilárd PállDo not whitelist the use of OpenCL 1.1 API 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
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