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alexxy/gromacs.git
2019-08-26 Mark AbrahamFix pairlist bug commit | commitdiff | tree | snapshot
2019-08-26 M. Eric IrrgangReduce artificial header dependencies in restraint... commit | commitdiff | tree | snapshot
2019-08-26 Christian BlauActivation of density fitting and move of module notifi... commit | commitdiff | tree | snapshot
2019-08-25 Artem ZhmurovMake use of recent changes to prepareKernelArguments... commit | commitdiff | tree | snapshot
2019-08-25 Christian BlauIndex groups for MdModules from grompp commit | commitdiff | tree | snapshot
2019-08-25 Szilárd Pállclang-tidy 8 fixes for the GPU host code-path commit | commitdiff | tree | snapshot
2019-08-25 Szilárd PállFurther fixes for clang-tidy clang version 8 commit | commitdiff | tree | snapshot
2019-08-25 Artem ZhmurovMisceleneous improvements to the Leap Frog tests commit | commitdiff | tree | snapshot
2019-08-23 Paul BauerRemoves checker for installed files commit | commitdiff | tree | snapshot
2019-08-23 Szilárd PállFix clang-tidy warnings in the OpenCL build commit | commitdiff | tree | snapshot
2019-08-23 Szilárd PállFix clang tidy warnings in CUDA build commit | commitdiff | tree | snapshot
2019-08-23 Mark AbrahamUpdate clang-tidy to clang version 8 commit | commitdiff | tree | snapshot
2019-08-22 Mark AbrahamMerge branch release-2019 commit | commitdiff | tree | snapshot
2019-08-22 Mark AbrahamImprove clang-analyzer build time commit | commitdiff | tree | snapshot
2019-08-22 M. Eric IrrgangC++ code and Python bindings for TPR parameter read... commit | commitdiff | tree | snapshot
2019-08-22 Mark AbrahamFix release matrix commit | commitdiff | tree | snapshot
2019-08-22 Berk HessFix perturbed bonded bug commit | commitdiff | tree | snapshot
2019-08-21 M. Eric IrrgangEnable GMXAPI by default. commit | commitdiff | tree | snapshot
2019-08-21 Mark AbrahamImprove organization of LINCS reporting commit | commitdiff | tree | snapshot
2019-08-20 Mark AbrahamApply clang-tidy-8 readability-uppercase-literal-suffix commit | commitdiff | tree | snapshot
2019-08-20 Mark AbrahamUse potential-shift as default modifier commit | commitdiff | tree | snapshot
2019-08-20 Berk HessMerge two dihedral functions commit | commitdiff | tree | snapshot
2019-08-20 Mark AbrahamReduce cosine acceleration quantity properly commit | commitdiff | tree | snapshot
2019-08-20 Berk HessUse shiftForces in ForceOuputs commit | commitdiff | tree | snapshot
2019-08-20 Erik LindahlAvoid using GMX_SIMD macros to detect _mm_pause() commit | commitdiff | tree | snapshot
2019-08-20 Mark AbrahamFix issues for clang-analyzer-8 commit | commitdiff | tree | snapshot
2019-08-20 Berk HessMake bonded virial computation conditional commit | commitdiff | tree | snapshot
2019-08-20 Berk HessFix missing bonded forces with CUDA GPUs and DD commit | commitdiff | tree | snapshot
2019-08-19 Szilárd PállBump clang-cuda post-submit compiler/CUDA version commit | commitdiff | tree | snapshot
2019-08-19 Szilárd PállSwitch to ARM HPC toolchain v19.2 in post-submit commit | commitdiff | tree | snapshot
2019-08-19 Mark AbrahamModernize t_matrix, t_mapping, t_rgb commit | commitdiff | tree | snapshot
2019-08-19 M. Eric IrrgangClean up gmxapi documentation build. commit | commitdiff | tree | snapshot
2019-08-19 M. Eric IrrgangAdd subgraph and while_loop operations. commit | commitdiff | tree | snapshot
2019-08-19 Mark AbrahamModernize t_psdata commit | commitdiff | tree | snapshot
2019-08-19 Szilárd PállWork around clang CUDA device code codegen bug commit | commitdiff | tree | snapshot
2019-08-17 Christian BlauFix segfault with old tprs processing internal parameters commit | commitdiff | tree | snapshot
2019-08-16 Szilárd PállFix sim_util.cpp copyright header commit | commitdiff | tree | snapshot
2019-08-16 Mark AbrahamUpdate testing matrices and fix warnings commit | commitdiff | tree | snapshot
2019-08-16 Mark AbrahamMove keyvaluetreewriter code commit | commitdiff | tree | snapshot
2019-08-16 Mark AbrahamStop nbnxm/grid.h depending on SIMD module commit | commitdiff | tree | snapshot
2019-08-15 Szilárd PállFix OpenCL gather reduction commit | commitdiff | tree | snapshot
2019-08-15 Alan GrayPME reduction for CUDA F buffer operations commit | commitdiff | tree | snapshot
2019-08-15 Mark AbrahamRemove run-time check from calc_shifts commit | commitdiff | tree | snapshot
2019-08-15 Christian BlauMove densityfitting options and output into seperate... commit | commitdiff | tree | snapshot
2019-08-15 Berk HessTemplate bonded interactions on kernel flavor commit | commitdiff | tree | snapshot
2019-08-14 Christian BlauInfo class to name and generate the densityfitting... commit | commitdiff | tree | snapshot
2019-08-14 M. Eric IrrgangFix logic error in python_packaging/src/CMakeLists.txt commit | commitdiff | tree | snapshot
2019-08-14 M. Eric IrrgangMinor optimization to `pip install` in gmxapi CI build. commit | commitdiff | tree | snapshot
2019-08-14 Christian BlauInternal parameter storage for IMDModules commit | commitdiff | tree | snapshot
2019-08-14 Artem ZhmurovBugFix: Zeroing the padded area of coordinates vectors... commit | commitdiff | tree | snapshot
2019-08-14 Mark AbrahamFix vv integrators commit | commitdiff | tree | snapshot
2019-08-14 M. Eric IrrgangAdd initial .clang-format file. commit | commitdiff | tree | snapshot
2019-08-13 Artem ZhmurovMake use of reference data in integrator tests commit | commitdiff | tree | snapshot
2019-08-13 Artem ZhmurovMake use of reference data in SETTLE tests commit | commitdiff | tree | snapshot
2019-08-13 M. Eric IrrgangImprove sample_restraint project integration. commit | commitdiff | tree | snapshot
2019-08-13 M. Eric IrrgangDon't install googletest. commit | commitdiff | tree | snapshot
2019-08-13 M. Eric IrrgangMap gmxapi C++ exceptions to Python exceptions. commit | commitdiff | tree | snapshot
2019-08-13 Mark AbrahamRemove workaround for buggy cmake commit | commitdiff | tree | snapshot
2019-08-13 Mark AbrahamFix icc 19 codegen issue commit | commitdiff | tree | snapshot
2019-08-12 M. Eric IrrgangIntroduce Context requirement. commit | commitdiff | tree | snapshot
2019-08-12 Mark AbrahamQuiet warning commit | commitdiff | tree | snapshot
2019-08-12 Mark AbrahamFix ocl_kernel target commit | commitdiff | tree | snapshot
2019-08-12 Szilárd PállFix hwloc find package naming and quietness issues commit | commitdiff | tree | snapshot
2019-08-12 Pascal MerzUse new setenv function for energyoutput test commit | commitdiff | tree | snapshot
2019-08-12 M. Eric IrrgangSeparate out some abstract base classes. commit | commitdiff | tree | snapshot
2019-08-09 Berk HessMove bonded function table into bonded.cpp commit | commitdiff | tree | snapshot
2019-08-09 Artem ZhmurovPrepare Update and Constraints for Domain Decomposition commit | commitdiff | tree | snapshot
2019-08-09 Paul BauerAdd conversion from legacy to modern matrix type commit | commitdiff | tree | snapshot
2019-08-09 Artem ZhmurovRefactoring of the SETTLE tests commit | commitdiff | tree | snapshot
2019-08-09 Berk HessSIMD acceleration for F_FOURDIHS and F_PIDIHS commit | commitdiff | tree | snapshot
2019-08-08 Mark AbrahamFix estimate of the size of a j list commit | commitdiff | tree | snapshot
2019-08-08 M. Eric IrrgangAdd gmxapi_pytest custom target to CMake `check` target. commit | commitdiff | tree | snapshot
2019-08-08 M. Eric IrrgangAllow gmxapi Python package tests to be run from GROMAC... commit | commitdiff | tree | snapshot
2019-08-08 Mark AbrahamInitialize gmx_ekindata_t and t_vcm properly commit | commitdiff | tree | snapshot
2019-08-08 M. Eric IrrgangLet base GROMACS docker image be a little more useful. commit | commitdiff | tree | snapshot
2019-08-08 Christian BlauHarmonize mrc density format extents with rest of code. commit | commitdiff | tree | snapshot
2019-08-08 M. Eric IrrgangReenable gtest_main target. commit | commitdiff | tree | snapshot
2019-08-08 Mark AbrahamStop testing ICC on Windows commit | commitdiff | tree | snapshot
2019-08-08 Artem ZhmurovRefactor Leap-Frog tests and connect them to CPU version commit | commitdiff | tree | snapshot
2019-08-08 Christian BlauProvide callbacks/notifications for MDModules commit | commitdiff | tree | snapshot
2019-08-07 M. Eric IrrgangUse gmock and gtest targets from googletest-release... commit | commitdiff | tree | snapshot
2019-08-06 Artem ZhmurovFix for cmake lists in mdlib tests commit | commitdiff | tree | snapshot
2019-08-06 M. Eric IrrgangSeparate out OperationDetailsBase. commit | commitdiff | tree | snapshot
2019-08-06 Artem ZhmurovRemove PImpl scaffolding from CUDA version of Leap... commit | commitdiff | tree | snapshot
2019-08-06 M. Eric IrrgangConvert test infrastructure targets to static library... commit | commitdiff | tree | snapshot
2019-08-06 Berk HessAdd ForceWithShiftForces class commit | commitdiff | tree | snapshot
2019-08-06 Berk HessFix latex formula in reference manual commit | commitdiff | tree | snapshot
2019-08-06 M. Eric IrrgangResolve a compiler warning for the gmxapi Python package. commit | commitdiff | tree | snapshot
2019-08-06 M. Eric IrrgangAdd libgromacs dependency to gpu_utilstest_cuda target. commit | commitdiff | tree | snapshot
2019-08-06 Mark AbrahamFix for MSVC+CUDA commit | commitdiff | tree | snapshot
2019-08-05 Pascal MerzAdd trivial const qualifier to energy output commit | commitdiff | tree | snapshot
2019-08-05 Pascal MerzAdd const getter to MDAtoms commit | commitdiff | tree | snapshot
2019-08-05 Mark AbrahamAdd quote commit | commitdiff | tree | snapshot
2019-08-05 Pascal MerzMove ownership of kinetic energy object to ISimulator commit | commitdiff | tree | snapshot
2019-08-05 Berk HessMake box const in do_force() commit | commitdiff | tree | snapshot
2019-08-05 Pascal MerzAdded Simulator comparison test commit | commitdiff | tree | snapshot
2019-08-05 Paul BauerAdd replacements for pbc enumerations commit | commitdiff | tree | snapshot
2019-08-05 Pascal MerzIntroduce SimulatorBuilder commit | commitdiff | tree | snapshot
2019-08-05 Paul BauerAdd free function to convert matrix type commit | commitdiff | tree | snapshot
2019-08-05 Berk HessChange ForceOutputs to a class commit | commitdiff | tree | snapshot
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