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alexxy/gromacs.git
2021-05-11 Andrey AlekseenkoAdd SYCL implementation of X/V scale kernel commit | commitdiff | tree | snapshot
2021-05-11 Artem ZhmurovMake common Update-Constraints code backend-agnostic commit | commitdiff | tree | snapshot
2021-05-11 Artem ZhmurovName the MDRun FEP test binary consistently commit | commitdiff | tree | snapshot
2021-05-11 Szilárd PállRemove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag... commit | commitdiff | tree | snapshot
2021-05-11 Paul BauerAdd test for single residue chain commit | commitdiff | tree | snapshot
2021-05-11 Artem ZhmurovFix clang-format commit | commitdiff | tree | snapshot
2021-05-11 Artem ZhmurovFix conditional in assertion commit | commitdiff | tree | snapshot
2021-05-11 Mark AbrahamApply more clang-tidy-11 commit | commitdiff | tree | snapshot
2021-05-11 Artem ZhmurovFix compiler warning and use static_assert commit | commitdiff | tree | snapshot
2021-05-11 Szilárd PállEliminate duplicate CPU->GPU copy of x commit | commitdiff | tree | snapshot
2021-05-11 Andrey AlekseenkoAdd SYCL implementation of GPU F buffer operations commit | commitdiff | tree | snapshot
2021-05-11 Mark AbrahamApply clang-format-11 commit | commitdiff | tree | snapshot
2021-05-11 Mark AbrahamRename pdb2gmx tests commit | commitdiff | tree | snapshot
2021-05-10 Joe JordanFix harmless bug in nonbonded FEP tests commit | commitdiff | tree | snapshot
2021-05-10 Andrey AlekseenkoAdd SYCL implementation of GPU X buffer operations commit | commitdiff | tree | snapshot
2021-05-10 Andrey AlekseenkoMake GPU X buffer ops platform-agnostic commit | commitdiff | tree | snapshot
2021-05-10 Andrey AlekseenkoFix shift_left/right function on hipSYCL commit | commitdiff | tree | snapshot
2021-05-10 Paul BauerMake clang-tidy check more aggressive commit | commitdiff | tree | snapshot
2021-05-10 Andrey AlekseenkoSYCL: Allow copying an uninitialized DeviceBuffer object commit | commitdiff | tree | snapshot
2021-05-10 Szilárd PállMove PME-GPU do_force() local bool into stepWorkload commit | commitdiff | tree | snapshot
2021-05-10 Pascal MerzClarify builder-time data, introduce simulation-time... commit | commitdiff | tree | snapshot
2021-05-07 Berk HessMake debug printing work with empty domains commit | commitdiff | tree | snapshot
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master commit | commitdiff | tree | snapshot
2021-05-06 Paul BauerUse more modern clang for linters and sanitizers commit | commitdiff | tree | snapshot
2021-05-06 Paul BauerRemove UB in ArrayRef from array commit | commitdiff | tree | snapshot
2021-05-06 Pascal MerzUnify temperature and pressure coupling connection commit | commitdiff | tree | snapshot
2021-05-05 Berk HessConvert t_oriresdata to C++ commit | commitdiff | tree | snapshot
2021-05-05 Paul BauerPrepare branch for 2021.2 point release commit | commitdiff | tree | snapshot
2021-05-05 Paul BauerGROMACS 2021.2 release commit | commitdiff | tree | snapshot
2021-05-05 Pascal MerzAllow elements to request local kinetic energy update commit | commitdiff | tree | snapshot
2021-05-05 Andrey AlekseenkoMake common GPU Force Reduction code backend-agnostic commit | commitdiff | tree | snapshot
2021-05-05 Paul BauerFix include order commit | commitdiff | tree | snapshot
2021-05-05 Pascal MerzZero modular simulator total energy commit | commitdiff | tree | snapshot
2021-05-05 Paul BauerApply misc clang-tidy-11 fixes commit | commitdiff | tree | snapshot
2021-05-05 Mark AbrahamRestore pull output to rerun commit | commitdiff | tree | snapshot
2021-05-05 Mark AbrahamBreak up dd_init_bondeds commit | commitdiff | tree | snapshot
2021-05-05 Joe JordanApply clang-tidy11 to tools commit | commitdiff | tree | snapshot
2021-05-05 ejjordanRemove dead functions from statistics module commit | commitdiff | tree | snapshot
2021-05-05 Joe JordanPass ArrayRefs to dispatchNonbondedKernel commit | commitdiff | tree | snapshot
2021-05-05 Joe JordanRemove mdatoms from coupling code and use more ArrayRef commit | commitdiff | tree | snapshot
2021-05-05 Roland SchulzFix compile with IntelLLVM and cmake 3.20 commit | commitdiff | tree | snapshot
2021-05-04 ejjordanRemove mdatoms from do_walls commit | commitdiff | tree | snapshot
2021-05-04 Andrey AlekseenkoFix GCC-11 warning commit | commitdiff | tree | snapshot
2021-05-04 ejjordanRemove mdatoms from vsite commit | commitdiff | tree | snapshot
2021-05-04 Joe JordanApply clang-tidy11 to statistics commit | commitdiff | tree | snapshot
2021-05-04 ejjordanUse enum : bool in commandline test commit | commitdiff | tree | snapshot
2021-05-04 Paul BauerAdd known issues to user guide commit | commitdiff | tree | snapshot
2021-05-04 Paul BauerUse correct size for force vector in mdoutf commit | commitdiff | tree | snapshot
2021-05-04 ejjordanPreven extension of DDBondedChecking commit | commitdiff | tree | snapshot
2021-05-04 Mark AbrahamDecouple update-group aspects of vsites and constraints commit | commitdiff | tree | snapshot
2021-05-04 Mark AbrahamRemove some use of charge groups from domdec commit | commitdiff | tree | snapshot
2021-05-04 Eliane BriandRespect umask when creating temporary file commit | commitdiff | tree | snapshot
2021-05-03 ejjordanRemove mdatoms from pairs in listed forces commit | commitdiff | tree | snapshot
2021-05-03 Artem ZhmurovFix copyright year commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamRespect umask when creating temporary file commit | commitdiff | tree | snapshot
2021-05-03 ejjordanRemove mdatoms from expanded commit | commitdiff | tree | snapshot
2021-05-03 Gilles Gouaillardetdensityfitting: add missing include file commit | commitdiff | tree | snapshot
2021-05-03 Artem ZhmurovFix clang-format commit | commitdiff | tree | snapshot
2021-05-03 Berk HessClean up DD bonded interaction assignment commit | commitdiff | tree | snapshot
2021-05-03 Szilárd PállMention the users forums on the user-guide front page commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamReplace bool with enum class in DomdecOptions commit | commitdiff | tree | snapshot
2021-05-03 Joe JordanArrayRef in pme commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamRemove redundant store commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamTemporarily lift requirement to detect GPUs in CI commit | commitdiff | tree | snapshot
2021-05-03 Mark AbrahamFully define IndexGroupsAndNames commit | commitdiff | tree | snapshot
2021-05-03 Szilárd PállAllow using CPU PME with DD and GPU update commit | commitdiff | tree | snapshot
2021-04-30 Mark AbrahamProhibit SETTLE interactions on atoms with perturbed... commit | commitdiff | tree | snapshot
2021-04-30 Christoph Junghansfix build on F34 commit | commitdiff | tree | snapshot
2021-04-30 Mark AbrahamTemporarily lift requirement to detect GPUs in CI commit | commitdiff | tree | snapshot
2021-04-27 ejjordanRemove leftover function declaration from nbnxm atomdata commit | commitdiff | tree | snapshot
2021-04-27 Joe JordanApply clang-tidy11 to mdrun commit | commitdiff | tree | snapshot
2021-04-27 Joe JordanUnify constructor of nbnxn_atomdata_t commit | commitdiff | tree | snapshot
2021-04-27 Joe JordanConstructor for t_mde_delta_h_coll commit | commitdiff | tree | snapshot
2021-04-27 ejjordanIncrease const correctness of t_mdatoms use in md.cpp commit | commitdiff | tree | snapshot
2021-04-26 Joe JordanRemove inputrec from initialize_lambdas signature commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to correlationfunctions commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to simd commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to random commit | commitdiff | tree | snapshot
2021-04-26 ejjordanApply clang-tidy11 to commandline commit | commitdiff | tree | snapshot
2021-04-26 Paul BauerFix MSVC build commit | commitdiff | tree | snapshot
2021-04-26 Artem ZhmurovClang-11 fixes for applied forces commit | commitdiff | tree | snapshot
2021-04-26 Paul BauerFix incorrect handling of single residue chains commit | commitdiff | tree | snapshot
2021-04-23 Berk HessSpecialize jacobi() for 3 dimensions commit | commitdiff | tree | snapshot
2021-04-23 Artem ZhmurovMake SETTLE setup code platform-agnostic commit | commitdiff | tree | snapshot
2021-04-23 Artem ZhmurovApply clang-11 fixes for fileio commit | commitdiff | tree | snapshot
2021-04-23 Andrey AlekseenkoFix beningn GCC 10.2 Wstringop-truncation warnings commit | commitdiff | tree | snapshot
2021-04-23 Artem ZhmurovClang-11 fixes for PME and FFT commit | commitdiff | tree | snapshot
2021-04-23 Pascal MerzPrepare virial calculation for legacy md-vv pressure... commit | commitdiff | tree | snapshot
2021-04-22 Andrey AlekseenkoFix buffer overrun when invalid value passed to numPbcD... commit | commitdiff | tree | snapshot
2021-04-22 Artem ZhmurovMake LINCS setup code platform-agnostic commit | commitdiff | tree | snapshot
2021-04-22 Mark AbrahamImprove UpdateGroups testing infra commit | commitdiff | tree | snapshot
2021-04-22 Paul BauerFixes from clang-tidy-11 for signal handling commit | commitdiff | tree | snapshot
2021-04-22 Joe JordanVectors in history_t commit | commitdiff | tree | snapshot
2021-04-22 Paul BauerFix MSVC build commit | commitdiff | tree | snapshot
2021-04-22 Szilárd PállFix doxygen of the SYCL atomicFetchAdd commit | commitdiff | tree | snapshot
2021-04-22 Paul BauerFix build with gcc-11 commit | commitdiff | tree | snapshot
2021-04-22 Mark AbrahamMore renaming for UpdateGroups commit | commitdiff | tree | snapshot
2021-04-21 ejjordanFinish removing t_mdatoms from update module commit | commitdiff | tree | snapshot
2021-04-21 Szilárd PállRemove isnormal() check around the atomic increment commit | commitdiff | tree | snapshot
2021-04-21 Joe JordanMostly remove t_mdatoms from update signatures commit | commitdiff | tree | snapshot
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