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alexxy/gromacs.git
2019-09-12 Berk HessEnable TPI with the Verlet cut-off scheme commit | commitdiff | tree | snapshot
2019-09-12 Erik LindahlAdded SIMD cbrt and invcbrt functions commit | commitdiff | tree | snapshot
2019-09-12 Erik LindahlAdded SIMD log2 and pow math functions commit | commitdiff | tree | snapshot
2019-09-12 Erik LindahlUpdate SIMD math tests and improve accuracy commit | commitdiff | tree | snapshot
2019-09-11 Mark AbrahamMake gmx_multisim_t a C++ object commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerRemove -sub option from trjconv commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovFix for the post-submit failure commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovDecouple GPU force buffer management from buffer ops... commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerAdd missing gmxapi requirements commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangUse GROMACS CMake toolchain file for gmxapi Python... commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerBasic toolchain to facilitate GMXAPI build commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovDecouple coordinates buffer management from buffer... commit | commitdiff | tree | snapshot
2019-09-11 Artem ZhmurovReorganize PME code: commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangAdd gmxapi.modify_input operation. commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangProvide a gmxapi.read_tpr operation. commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangUpdate gmxapi.simulation.context details. commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangAllow gmxapi.mdrun to properly dispatch simulation... commit | commitdiff | tree | snapshot
2019-09-11 Christian BlauAdd comments to grompp generated .mdp output for densit... commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangUpdate gmxapi Python package infrastructure for new... commit | commitdiff | tree | snapshot
2019-09-11 M. Eric IrrgangNormalize some testing resources for the Python packages. commit | commitdiff | tree | snapshot
2019-09-11 Christian BlauEnd to end test for density fitting commit | commitdiff | tree | snapshot
2019-09-11 Christian BlauDensityfitting write int64_t indices instead of gmx... commit | commitdiff | tree | snapshot
2019-09-11 Mark AbrahamFix multi-sim restart handling in corner cases commit | commitdiff | tree | snapshot
2019-09-11 Paul BauerDisable false positive warning in ICC and MSVC commit | commitdiff | tree | snapshot
2019-09-11 Magnus LundborgTidy up the FE kernel commit | commitdiff | tree | snapshot
2019-09-11 Szilárd PállFix gpucomm matrix commit | commitdiff | tree | snapshot
2019-09-10 Mark AbrahamAvoid warning in no-mpi build commit | commitdiff | tree | snapshot
2019-09-10 Artem ZhmurovMaking DeviceBuffer availible in non-GPU builds commit | commitdiff | tree | snapshot
2019-09-10 Paul BauerAdd indication on how to enable ImageMagick convert commit | commitdiff | tree | snapshot
2019-09-10 Paul BauerFix nightly build commit | commitdiff | tree | snapshot
2019-09-10 Paul BauerAdd method to extract clusters from trajectory commit | commitdiff | tree | snapshot
2019-09-10 M. Eric IrrgangFix parameter key look-up in gmxapi TPR reader. commit | commitdiff | tree | snapshot
2019-09-10 M. Eric IrrgangMake gmxcli pytest fixture more robust. commit | commitdiff | tree | snapshot
2019-09-10 Magnus LundborgMore templating of gmx_nb_free_energy_kernel() commit | commitdiff | tree | snapshot
2019-09-10 Szilárd PállEliminate raw force flags in do_force_lowlevel() commit | commitdiff | tree | snapshot
2019-09-10 Mark AbrahamUse more RAII semantics with t_commrec commit | commitdiff | tree | snapshot
2019-09-10 Christian BlauUse the current mass instead of massA in density fittin... commit | commitdiff | tree | snapshot
2019-09-10 Christian BlauAccount for reference density origin shift in pbc corre... commit | commitdiff | tree | snapshot
2019-09-10 Szilárd PállUse thread-MPI in the gpucomm matrix commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzCompositeSimulatorElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzCoordinate Propagators commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzStatePropagatorData: Introduced const box accessor... commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzAdd trivial const qualifiers to shellfc and EnergyOutput commit | commitdiff | tree | snapshot
2019-09-10 Pascal MerzConstraint element for the modular simulator commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállAssert the types of OpenCL kernels arguments commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállPass gmx::ForceFlags to CPU nbnxm dispatch code commit | commitdiff | tree | snapshot
2019-09-09 Szilárd PállPass the new gmx::ForceFlags to the nbnxm module commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRemove incorrect check with rf-zero commit | commitdiff | tree | snapshot
2019-09-09 Pascal MerzDomain decomposition and PME load balancing for modular... commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauRelative entropy as density similarity measure commit | commitdiff | tree | snapshot
2019-09-09 Paul BauerAdd gmx convert-trj commit | commitdiff | tree | snapshot
2019-09-09 Berk HessExtract Cartesian data from DDRankSetup commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRename DDSetup to DDGridSetup commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauAdd option to normalize densities prior to density... commit | commitdiff | tree | snapshot
2019-09-09 Berk HessClean up PME rank variables commit | commitdiff | tree | snapshot
2019-09-09 Christian BlauAdding every N-steps option to densityfitting commit | commitdiff | tree | snapshot
2019-09-09 Berk HessRefactor init_domain_decomposition() commit | commitdiff | tree | snapshot
2019-09-07 Pascal MerzMake pme_loadbal_do() independent of t_state commit | commitdiff | tree | snapshot
2019-09-07 Pascal MerzForceElement and ShellFCElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-06 Christian BlauAdding energy output field for density fitting commit | commitdiff | tree | snapshot
2019-09-06 Pascal MerzComputeGlobalsElement for the modular simulator commit | commitdiff | tree | snapshot
2019-09-06 Mark AbrahamClean up commrec uniformly commit | commitdiff | tree | snapshot
2019-09-06 Szilárd PállAdd gpuupdate and gpucomm OnDemand tokens commit | commitdiff | tree | snapshot
2019-09-06 Christian BlauPeriodic boundary correction for density fitting commit | commitdiff | tree | snapshot
2019-09-06 Berk HessExtract getting of DDRankSetup commit | commitdiff | tree | snapshot
2019-09-06 Berk HessAdd PP grid info to DDRankSetup commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzIntroduce topology class for modular simulator commit | commitdiff | tree | snapshot
2019-09-05 Mark AbrahamUpdate mdrun test comparison infrastructure commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzRename MicroState to StatePropagatorData for modular... commit | commitdiff | tree | snapshot
2019-09-05 Berk HessExtract DDRankSetup from gmx_domdec_comm_t commit | commitdiff | tree | snapshot
2019-09-05 Christian BlauAdd reference density file option to densityfitting commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzAdapt inheritance intendation to uncrustify commit | commitdiff | tree | snapshot
2019-09-05 Pascal MerzMake do_constrain_first() independent of t_state commit | commitdiff | tree | snapshot
2019-09-05 Berk HessSplit off getting of the DD setup commit | commitdiff | tree | snapshot
2019-09-04 Berk HessCollect settings for DD in DDSettings commit | commitdiff | tree | snapshot
2019-09-04 Berk HessExtract getting of DDSystemInfo commit | commitdiff | tree | snapshot
2019-09-04 Berk HessSimplify handling of DD bonded distances commit | commitdiff | tree | snapshot
2019-09-04 Berk HessMove constraint and bonded filtering info into DDSystemInfo commit | commitdiff | tree | snapshot
2019-09-04 Szilárd PállBump ARM HPC toolchain in post-submit to v19.3 commit | commitdiff | tree | snapshot
2019-09-04 Christian BlauFix double overload in LocalAtomSet code when gmx:... commit | commitdiff | tree | snapshot
2019-09-04 Szilárd PállAdd back a clang-tidy exception commit | commitdiff | tree | snapshot
2019-09-04 Christian BlauRead mrc file using file name commit | commitdiff | tree | snapshot
2019-09-04 Berk HessMove update grouping to DDSystemInfo commit | commitdiff | tree | snapshot
2019-09-04 Magnus LundborgInline functions of calculations of FE interaction... commit | commitdiff | tree | snapshot
2019-09-04 Berk HessChange DD pme force buffer to std::vector commit | commitdiff | tree | snapshot
2019-09-04 Berk HessInitialize all members of gmx_domdec_t commit | commitdiff | tree | snapshot
2019-09-04 Szilárd PállCentralize more MD/force shedule flags commit | commitdiff | tree | snapshot
2019-09-03 Berk HessExtract DDSystemInfo from gmx_domdec_comm_t commit | commitdiff | tree | snapshot
2019-09-03 Berk HessUnify manual and auto DD grid choices commit | commitdiff | tree | snapshot
2019-09-03 Berk HessRemove gmx_domdec_t from dd_choose_grid() commit | commitdiff | tree | snapshot
2019-09-03 Berk HessExtact UnitCellInfo from gmx_domdec_t commit | commitdiff | tree | snapshot
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
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