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alexxy/gromacs.git
2021-06-03 Mark AbrahamRemove preprocessor usage for atomInfo commit | commitdiff | tree | snapshot
2021-06-03 Dmitry MorozovAdded QM input file name as command-line parameter... commit | commitdiff | tree | snapshot
2021-06-03 Szilárd PállFix getLocalAtomCount() commit | commitdiff | tree | snapshot
2021-06-03 Berk HessMinor pull code cleanup commit | commitdiff | tree | snapshot
2021-06-03 Szilárd PállAdd domainWorkload flags for CPU local force contributions commit | commitdiff | tree | snapshot
2021-06-03 Pascal MerzFree energy history modular checkpointing commit | commitdiff | tree | snapshot
2021-06-03 Szilárd PállAdd a getter function for the local atom count commit | commitdiff | tree | snapshot
2021-06-03 Pascal MerzRemove unneeded template keyword which trips up MSVC commit | commitdiff | tree | snapshot
2021-06-02 Andrey AlekseenkoSYCL: Update env. vars to select GPUs commit | commitdiff | tree | snapshot
2021-06-02 Dmitry MorozovAdd notifications for MDModules that will be used in... commit | commitdiff | tree | snapshot
2021-06-02 Mark AbrahamRemoved GMX_CLANG_CUDA build using old versions commit | commitdiff | tree | snapshot
2021-06-01 Andrey AlekseenkoMark a variable as unused in non-MPI build commit | commitdiff | tree | snapshot
2021-06-01 Eliane BriandFix gmx nmr -viol option commit | commitdiff | tree | snapshot
2021-05-31 Mark AbrahamFinish breaking up domdec_topology.cpp commit | commitdiff | tree | snapshot
2021-05-31 ejjordanIncrease const correctness in gmx_pme_send_parameters commit | commitdiff | tree | snapshot
2021-05-31 Mark AbrahamMove total bonded count to LocalTopologyChecker commit | commitdiff | tree | snapshot
2021-05-31 Mark AbrahamSplit localtopology from domdec_topology commit | commitdiff | tree | snapshot
2021-05-31 Mark AbrahamPartial renaming of cginfo to atom info commit | commitdiff | tree | snapshot
2021-05-31 Andrey AlekseenkoFix one more missing template declaration commit | commitdiff | tree | snapshot
2021-05-31 Pascal MerzIntroduce Andersen temperature coupling for modular... commit | commitdiff | tree | snapshot
2021-05-31 Andrey AlekseenkoAdd nightly CI test on OneAPI + Intel GPU commit | commitdiff | tree | snapshot
2021-05-30 Andrey AlekseenkoDisable false-positive warnings for ICPX 2021.2.0 commit | commitdiff | tree | snapshot
2021-05-28 Paul BauerFix missing template declaration commit | commitdiff | tree | snapshot
2021-05-28 Mark AbrahamCompute global bonded interaction count from system... commit | commitdiff | tree | snapshot
2021-05-28 Eliane BriandReworked convert-tpr runtime extension commit | commitdiff | tree | snapshot
2021-05-27 Mark AbrahamRemove orphaned code commit | commitdiff | tree | snapshot
2021-05-27 Mark AbrahamMove reverse topology code to its own translation unit commit | commitdiff | tree | snapshot
2021-05-27 Artem ZhmurovAdd release notes about REMD with GPU update commit | commitdiff | tree | snapshot
2021-05-27 Pascal MerzClean up simulator algorithm commit | commitdiff | tree | snapshot
2021-05-27 Artem ZhmurovRename GpuBonded into ListedForcesGpu commit | commitdiff | tree | snapshot
2021-05-27 Paul BauerDisable CUDA clang-tidy test commit | commitdiff | tree | snapshot
2021-05-27 Mark AbrahamMove the code of what will later implement LocalTopolog... commit | commitdiff | tree | snapshot
2021-05-26 Dmitry MorozovMoved PME-only ranks check to domain decomposition... commit | commitdiff | tree | snapshot
2021-05-26 Szilárd PállEliminate redundant GPU force reduction event dependency commit | commitdiff | tree | snapshot
2021-05-26 Mark AbrahamFix clang-format commit | commitdiff | tree | snapshot
2021-05-26 ejjordanRemove foreign energy groups from gmx_enerdata_t commit | commitdiff | tree | snapshot
2021-05-26 Joe JordanMove t_forcetable and table enums to forcetable header commit | commitdiff | tree | snapshot
2021-05-26 Szilárd PállImplement generic j-reduction in the nbnxm SYCL kernels commit | commitdiff | tree | snapshot
2021-05-26 Paul BauerFix clang tidy version for CUDA commit | commitdiff | tree | snapshot
2021-05-26 Pascal MerzIntroduce domain decomposition notifications commit | commitdiff | tree | snapshot
2021-05-25 Pascal MerzSplit expanded ensemble function commit | commitdiff | tree | snapshot
2021-05-25 Joe JordanOnly Pass needed data to nonbonded param setup in forcerec commit | commitdiff | tree | snapshot
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
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