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alexxy/gromacs.git
2019-09-03 M. Eric IrrgangPython wrapping code for gmxapi mdrun bindings. commit | commitdiff | tree | snapshot
2019-09-03 Pascal MerzIntroduce energy element for modular simulator commit | commitdiff | tree | snapshot
2019-09-03 Mark AbrahamSimplify energy-file comparisons in tests commit | commitdiff | tree | snapshot
2019-09-03 Artem ZhmurovAdd Parrinello-Rahman pressure coupling to CUDA Leap... commit | commitdiff | tree | snapshot
2019-09-02 Mark AbrahamMove initialization of clFFT commit | commitdiff | tree | snapshot
2019-09-02 Berk HessOnly use fshift when needed commit | commitdiff | tree | snapshot
2019-09-01 Christian BlauAdd checkpointing for MdModules commit | commitdiff | tree | snapshot
2019-08-30 Erik LindahlFix CPU detection and SIMD on modern Mac/cmake combos commit | commitdiff | tree | snapshot
2019-08-30 Christian BlauConstructing local atom sets for density fitting commit | commitdiff | tree | snapshot
2019-08-30 Mark AbrahamFix build matrices commit | commitdiff | tree | snapshot
2019-08-30 Christian BlauLocalAtomSet construction with vectors of gmx::index commit | commitdiff | tree | snapshot
2019-08-30 M. Eric IrrgangImport base code for Python-driven simulation from... commit | commitdiff | tree | snapshot
2019-08-30 Magnus LundborgChanged some variables from SCReal to real in FE kernel. commit | commitdiff | tree | snapshot
2019-08-30 Christian BlauImplementing the density fitting force provider commit | commitdiff | tree | snapshot
2019-08-29 Erik LindahlSome quotes I bumped into last week commit | commitdiff | tree | snapshot
2019-08-29 Mark AbrahamMore quotes commit | commitdiff | tree | snapshot
2019-08-28 Pascal MerzIntroduce MicroState for modular simulator commit | commitdiff | tree | snapshot
2019-08-28 Pascal MerzIntroduce signallers for modular integrator commit | commitdiff | tree | snapshot
2019-08-28 Paul BauerFix return value commit | commitdiff | tree | snapshot
2019-08-28 Paul BauerHave selections available for mdrun only commit | commitdiff | tree | snapshot
2019-08-28 Mark AbrahamFix integration issues commit | commitdiff | tree | snapshot
2019-08-28 Pascal MerzIntroduce the main modular simulator interfaces and... commit | commitdiff | tree | snapshot
2019-08-28 Paul BauerChange tolerance for normal mode tests commit | commitdiff | tree | snapshot
2019-08-28 Mark AbrahamImproved usability of grompp by rejecting more invalid... commit | commitdiff | tree | snapshot
2019-08-28 Szilárd PállAdd clang-tidy nightly test with SIMD + OpenCL commit | commitdiff | tree | snapshot
2019-08-28 Szilárd PállMove nonbonded GPU wait timing into the GPU module commit | commitdiff | tree | snapshot
2019-08-27 M. Eric IrrgangAdd sample_restraint Python tests to `check` target. commit | commitdiff | tree | snapshot
2019-08-27 Mark AbrahamAdd integration tests for exact restarts commit | commitdiff | tree | snapshot
2019-08-27 Christian BlauAdd density fitting parameters commit | commitdiff | tree | snapshot
2019-08-27 Christian BlauAccess to GaussTransform3D data commit | commitdiff | tree | snapshot
2019-08-27 Christian BlauAdd index group option to density fitting commit | commitdiff | tree | snapshot
2019-08-27 M. Eric IrrgangRemove unused forward declarations. commit | commitdiff | tree | snapshot
2019-08-26 Paul BauerRemove section checking api level commit | commitdiff | tree | snapshot
2019-08-26 Mark AbrahamMake FEP rerun tests cover the intended lambda space commit | commitdiff | tree | snapshot
2019-08-26 Paul BauerRemove installed headers from CMake commit | commitdiff | tree | snapshot
2019-08-26 Artem ZhmurovAdd temperature coupling to CUDA Leap-Frog integrator commit | commitdiff | tree | snapshot
2019-08-26 M. Eric IrrgangRearrange exposure of gmxapicompat simulation input... commit | commitdiff | tree | snapshot
2019-08-26 Mark AbrahamConverted a CUDA config to use clang host-only compilation commit | commitdiff | tree | snapshot
2019-08-26 M. Eric IrrgangMove gmxapicompat TPR tools to libgmxapi. commit | commitdiff | tree | snapshot
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
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