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alexxy/gromacs.git
2019-12-22 Berk HessMove nr_nonperturbed out of t_ilist commit | commitdiff | tree | snapshot
2019-12-20 Paul BauerFurther updates to Gitlab CI commit | commitdiff | tree | snapshot
2019-12-19 ejjordanChange some domdec data members to RVec or IVec commit | commitdiff | tree | snapshot
2019-12-19 Berk HessExpand ListOfLists pushBack() functionality commit | commitdiff | tree | snapshot
2019-12-19 Berk HessRemove exclusions from t_topology commit | commitdiff | tree | snapshot
2019-12-18 Paul BauerAdd ability to set OMP and tMPI thread for ctest commit | commitdiff | tree | snapshot
2019-12-16 Berk HessUse ListOfLists in gmx_mtop_t and gmx_localtop_t commit | commitdiff | tree | snapshot
2019-12-16 Berk HessFix issues in ListOfLists commit | commitdiff | tree | snapshot
2019-12-15 Paul BauerIgnore build host for CI builds commit | commitdiff | tree | snapshot
2019-12-13 Paul BauerSet correct dependency for doc build on gmxapi commit | commitdiff | tree | snapshot
2019-12-13 Paul BauerFix compiler warning about extra ; commit | commitdiff | tree | snapshot
2019-12-12 Berk HessAdd class ListOfLists commit | commitdiff | tree | snapshot
2019-12-12 Mark AbrahamMerge "Merge branch 'origin/release-2020' into master" commit | commitdiff | tree | snapshot
2019-12-12 Paul BauerMerge branch 'origin/release-2020' into master commit | commitdiff | tree | snapshot
2019-12-11 Paul BauerUpdate Gitlab CI to latest fixes commit | commitdiff | tree | snapshot
2019-12-11 Paul BauerTest parallel mpi only with openmp commit | commitdiff | tree | snapshot
2019-12-10 Artem ZhmurovAvoid unnecessary reinterpret_cast of coordinates buffer commit | commitdiff | tree | snapshot
2019-12-09 Paul BauerHopefully final gitlab CI fix commit | commitdiff | tree | snapshot
2019-12-09 Paul BauerMove doc build in gitlab to post-test stage commit | commitdiff | tree | snapshot
2019-12-09 Paul BauerEven more gitlab CI fixes commit | commitdiff | tree | snapshot
2019-12-09 Paul BauerMore fixes to gitlab CI files commit | commitdiff | tree | snapshot
2019-12-09 Paul BauerFix error in gitlab CI file commit | commitdiff | tree | snapshot
2019-12-06 Mark AbrahamAvoid 386 O3 codegen bug commit | commitdiff | tree | snapshot
2019-12-06 M. Eric IrrgangAdd notes on MPI with gmxapi Python package. commit | commitdiff | tree | snapshot
2019-12-06 Artem ZhmurovPass array ref instead of casting to basic array in... commit | commitdiff | tree | snapshot
2019-12-06 Paul BauerAdd files for gitlab ci testing commit | commitdiff | tree | snapshot
2019-12-06 Mark AbrahamProvide more feedback when listed forces tests fail commit | commitdiff | tree | snapshot
2019-12-06 M. Eric Irrganggmxapi Python package usage prose. commit | commitdiff | tree | snapshot
2019-12-06 M. Eric IrrgangImprove pytest fixtures for directory management. commit | commitdiff | tree | snapshot
2019-12-05 Christian BlauRelax cross-correlation test precision commit | commitdiff | tree | snapshot
2019-12-04 Mark AbrahamAdded OpenCL build to release matrix commit | commitdiff | tree | snapshot
2019-12-04 Mark AbrahamRemoved unnecessary link_directories command for gtest commit | commitdiff | tree | snapshot
2019-12-04 Christian BlauRemove cutoff-scheme group from default mdout.mdp output commit | commitdiff | tree | snapshot
2019-12-03 Paul BauerThird beta release of GROMACS 2020 commit | commitdiff | tree | snapshot
2019-12-03 Paul BauerRevert "Enable GPU update with DD when GPU comm feature... commit | commitdiff | tree | snapshot
2019-12-03 Paul BauerFix nightly build by correctly defining several commit | commitdiff | tree | snapshot
2019-12-03 Alan GrayEnable GPU update with DD when GPU comm features are... commit | commitdiff | tree | snapshot
2019-12-02 Paul BauerSet update to run on GPU by default if possible commit | commitdiff | tree | snapshot
2019-12-02 Jonathan VincentHeuristics for switching between CUDA spread/gather... commit | commitdiff | tree | snapshot
2019-12-02 Berk HessAdd check for coupled constraints for CUDA update commit | commitdiff | tree | snapshot
2019-12-02 Berk HessExtract LINCS CUDA helper functions commit | commitdiff | tree | snapshot
2019-12-02 Christian BlauRelax test tolerance for cross correlation measure... commit | commitdiff | tree | snapshot
2019-12-01 Paul BauerUse DOI for citing in reference manual section commit | commitdiff | tree | snapshot
2019-12-01 Mark AbrahamFurther improve taskassignment exception handling commit | commitdiff | tree | snapshot
2019-11-30 Paul BauerMerge origin/release-2020 into master commit | commitdiff | tree | snapshot
2019-11-29 Berk HessMerge "Merge branch release-2019 into release-2020... commit | commitdiff | tree | snapshot
2019-11-29 Paul BauerFix unaligned access with AVX512 commit | commitdiff | tree | snapshot
2019-11-29 Paul BauerFix build error without thread or regular mpi commit | commitdiff | tree | snapshot
2019-11-29 Artem ZhmurovPrint OpenCL error info in case of failed assertion... commit | commitdiff | tree | snapshot
2019-11-29 Mark AbrahamMerge branch release-2019 into release-2020 commit | commitdiff | tree | snapshot
2019-11-29 Artem ZhmurovMake Leap-Frog CUDA kernel selection safer commit | commitdiff | tree | snapshot
2019-11-29 Artem ZhmurovRename some variables in GPU Update commit | commitdiff | tree | snapshot
2019-11-28 Paul BauerCheck for using correct hwloc headers and runtime commit | commitdiff | tree | snapshot
2019-11-28 Artem ZhmurovClear device force buffer if it was reallocated commit | commitdiff | tree | snapshot
2019-11-28 Berk HessUpdate documenation for NPT GPU update commit | commitdiff | tree | snapshot
2019-11-28 Artem ZhmurovFix pressure coupling with GPU update commit | commitdiff | tree | snapshot
2019-11-28 Paul BauerFix postsubmit commit | commitdiff | tree | snapshot
2019-11-28 Berk HessRemove assertion failure in AWH without initial stage commit | commitdiff | tree | snapshot
2019-11-28 Berk HessFix bug with GPU pressure scaling at non T-scaling... commit | commitdiff | tree | snapshot
2019-11-28 Christian BlauFix check-pointing for density guided simulations commit | commitdiff | tree | snapshot
2019-11-27 Artem ZhmurovCombine two booleans in md loop commit | commitdiff | tree | snapshot
2019-11-27 Mark AbrahamDisable GPU PME-PP communication with mdrun -pmefft cpu commit | commitdiff | tree | snapshot
2019-11-27 Artem ZhmurovAdd method for coordinates scaling into GPU update... commit | commitdiff | tree | snapshot
2019-11-27 M. Eric IrrgangAdd gmxapi_extension tests to 'tests' target. commit | commitdiff | tree | snapshot
2019-11-27 Alan GrayEvent-based Dependency for GPU Force Halo Exchange commit | commitdiff | tree | snapshot
2019-11-26 Mark AbrahamImprove handling of task-assignment exceptions commit | commitdiff | tree | snapshot
2019-11-26 Mark AbrahamRelax tolerance for bd tests commit | commitdiff | tree | snapshot
2019-11-26 Artem ZhmurovRemove the PBC management from LINCS, SETTLE and Leap... commit | commitdiff | tree | snapshot
2019-11-26 Alan GrayBug fix for nonlocal D2H coordinate transfer synchroniz... commit | commitdiff | tree | snapshot
2019-11-26 Paul BauerFix unused variable warning in ewald code commit | commitdiff | tree | snapshot
2019-11-26 Berk HessFix issues with AWH with periodic pulling commit | commitdiff | tree | snapshot
2019-11-25 Alan GrayFix race condition in GPU X halo exchange with GPU... commit | commitdiff | tree | snapshot
2019-11-25 Christian BlauFix duplicate CONNECT records in pdb files commit | commitdiff | tree | snapshot
2019-11-25 Artem ZhmurovUse same matrix for Parrinello-Rahman and Berendsen... commit | commitdiff | tree | snapshot
2019-11-25 Christian BlauRead mrc density map format with all endianesses. commit | commitdiff | tree | snapshot
2019-11-25 Christian BlauCheck mrc header for sanity commit | commitdiff | tree | snapshot
2019-11-25 Artem ZhmurovFix index mapping issue with LINCS on GPU commit | commitdiff | tree | snapshot
2019-11-24 Christian BlauInMemorySerializer with endianess swap. commit | commitdiff | tree | snapshot
2019-11-24 Paul BauerFix nightly OpenCL tidy build commit | commitdiff | tree | snapshot
2019-11-23 Artem ZhmurovNew cool quote commit | commitdiff | tree | snapshot
2019-11-21 Mark AbrahamMerge branch release-2020 commit | commitdiff | tree | snapshot
2019-11-21 Mark AbrahamNew cool quote commit | commitdiff | tree | snapshot
2019-11-20 Vedran MiletićFix building on Solaris with GCC commit | commitdiff | tree | snapshot
2019-11-20 Artem ZhmurovAdd D2H copies for the checkpointing commit | commitdiff | tree | snapshot
2019-11-20 Artem ZhmurovMove the copy of the velocities for the output closer... commit | commitdiff | tree | snapshot
2019-11-20 Berk HessQuiet pdb2gmx and use gmx_fatal commit | commitdiff | tree | snapshot
2019-11-20 Paul BauerMerge 'origin/release-2019' into release-2020 commit | commitdiff | tree | snapshot
2019-11-20 Alan GrayMove pmePpCommGpu reset outside do_md commit | commitdiff | tree | snapshot
2019-11-20 M. Eric IrrgangRemove stub content from gmxapi docs. commit | commitdiff | tree | snapshot
2019-11-20 Mark AbrahamQuiet uninitialized variable warning with clang 9 commit | commitdiff | tree | snapshot
2019-11-19 Mark AbrahamUpdated release notes for CODATA update commit | commitdiff | tree | snapshot
2019-11-19 Berk HessFix bonded atom communication performance commit | commitdiff | tree | snapshot
2019-11-19 Artem ZhmurovFix icc-19 warning in nightly matrix commit | commitdiff | tree | snapshot
2019-11-18 Berk HessFix intermolecular interactions with DD commit | commitdiff | tree | snapshot
2019-11-17 Szilárd PállTrigger ocl_nbnxm_kernels target with clang-tidy commit | commitdiff | tree | snapshot
2019-11-17 M. Eric IrrgangRemove extraneous file. commit | commitdiff | tree | snapshot
2019-11-17 M. Eric IrrgangAdd transitional links for online gmxapi Python package... commit | commitdiff | tree | snapshot
2019-11-17 M. Eric IrrgangImprove gmxapi Dockerfiles. commit | commitdiff | tree | snapshot
2019-11-17 Szilárd PállFix clang-tidy 8 warnings in OpenCL nbnxm kernels commit | commitdiff | tree | snapshot
2019-11-16 Mark AbrahamRelaxed listed forces test tolerances commit | commitdiff | tree | snapshot
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