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alexxy/gromacs.git
2021-05-24 Paul BauerAdd CUDA clang tidy build to CI commit | commitdiff | tree | snapshot
2021-05-24 Paul BauerApply clang-tidy-11 fixes to CUDA files commit | commitdiff | tree | snapshot
2021-05-24 Joe JordanRemove dead members from gmx_pme_t commit | commitdiff | tree | snapshot
2021-05-24 Joe JordanRemove forcerec from dispatchFreeEnergyKernel signature commit | commitdiff | tree | snapshot
2021-05-24 M. Eric IrrgangLet installed library options default to BUILD_SHARED_LIBS. commit | commitdiff | tree | snapshot
2021-05-24 Mark AbrahamRemove GMX_CONSTRVIR commit | commitdiff | tree | snapshot
2021-05-24 Pascal MerzAdd a const getter for the enerd struct to EnergyData commit | commitdiff | tree | snapshot
2021-05-24 Pascal MerzImplement Berendsen and c-rescale pressure coupling... commit | commitdiff | tree | snapshot
2021-05-21 Pascal MerzExpose DD distribution of free energy history commit | commitdiff | tree | snapshot
2021-05-21 Pascal MerzIntroduce frequency for CompositeSimulatorElement commit | commitdiff | tree | snapshot
2021-05-21 Szilárd PállWorkaround for a hipSYCL assertion error commit | commitdiff | tree | snapshot
2021-05-20 Joe JordanLocalize variables in gmx_pme_do commit | commitdiff | tree | snapshot
2021-05-20 Alan GrayRemove GPU update restriction for replica exchange commit | commitdiff | tree | snapshot
2021-05-20 Artem ZhmurovUse MessageStringCollector class to construct error... commit | commitdiff | tree | snapshot
2021-05-20 Paul BauerDisable ArrayRefDeathTests when building without assertions commit | commitdiff | tree | snapshot
2021-05-20 ejjordanRemove inputrec from do_ewald commit | commitdiff | tree | snapshot
2021-05-20 Joe JordanLocalize variables in ewald_LRcorrection commit | commitdiff | tree | snapshot
2021-05-19 Artem ZhmurovFix clang-format commit | commitdiff | tree | snapshot
2021-05-19 Andrey AlekseenkoSupport GPU update without constraints commit | commitdiff | tree | snapshot
2021-05-19 ejjordanMake TrotterSequence enum class commit | commitdiff | tree | snapshot
2021-05-19 Joe JordanClean up some headers in mdlib commit | commitdiff | tree | snapshot
2021-05-19 ejjordanRemove forcerec and inputrec from ewald_LRcorrection commit | commitdiff | tree | snapshot
2021-05-19 Paul BauerAdd nullptr check in ArrayRef from array construction commit | commitdiff | tree | snapshot
2021-05-19 Artem ZhmurovMake common Leap-Frog device code backend-agnostic commit | commitdiff | tree | snapshot
2021-05-19 ejjordanRemove forcerec from ewald_charge_correction commit | commitdiff | tree | snapshot
2021-05-18 Andrey AlekseenkoFix CMake 3.20 warnings when compiling with IntelLLVM commit | commitdiff | tree | snapshot
2021-05-18 Andrey AlekseenkoRemove unused StatisticsStatus values commit | commitdiff | tree | snapshot
2021-05-18 Joe JordanFix several doxygen errors commit | commitdiff | tree | snapshot
2021-05-17 Artem ZhmurovMove the stub for X buffer ops into OpenCL commit | commitdiff | tree | snapshot
2021-05-17 Mark AbrahamRefactor gmx_reverse_top_t commit | commitdiff | tree | snapshot
2021-05-17 Artem ZhmurovMake NBNXM force getter available in all backends commit | commitdiff | tree | snapshot
2021-05-15 Paul BauerUse InheritParentConfig: true in clang-tidy files commit | commitdiff | tree | snapshot
2021-05-14 Artem ZhmurovUse appendIf(..) method of MessageStringCollector where... commit | commitdiff | tree | snapshot
2021-05-14 Artem ZhmurovRemove extra device force getter from NBNXM commit | commitdiff | tree | snapshot
2021-05-13 Artem ZhmurovAdd appendIf(..) method and tests for MessageStringColl... commit | commitdiff | tree | snapshot
2021-05-13 Mark AbrahamDecouple update group handling from domain decompositio... commit | commitdiff | tree | snapshot
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
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