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alexxy/gromacs.git
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff | tree | snapshot
2021-01-07 Paul BauerWrite copyright output files as utf8 commit | commitdiff | tree | snapshot
2021-01-07 Christian BlauPrepare for GROMACS 2020.6 commit | commitdiff | tree | snapshot
2021-01-06 Christian BlauGROMACS version 2020.5 commit | commitdiff | tree | snapshot
2021-01-05 Szilárd PállUpdate src/regressiontests URLs to https commit | commitdiff | tree | snapshot
2021-01-05 Kevin BoydFix broken random seed generation. commit | commitdiff | tree | snapshot
2021-01-05 Kevin BoydFix broken random seed generation. commit | commitdiff | tree | snapshot
2021-01-05 Christian BlauFix copyright year commit | commitdiff | tree | snapshot
2021-01-01 Michael ShirtsExpanded ensemble changes. commit | commitdiff | tree | snapshot
2020-12-31 Szilárd PállBump version post-release to rc2 commit | commitdiff | tree | snapshot
2020-12-30 Szilárd PállGROMACS 2021-rc1 release candidate commit | commitdiff | tree | snapshot
2020-12-23 Mark AbrahamDeprecate .pdo file reading commit | commitdiff | tree | snapshot
2020-12-18 Alan GrayStage bonded kernel atomics through shared memory commit | commitdiff | tree | snapshot
2020-12-17 Mark AbrahamUpdate CI image to OneAPI 2021.1.1, add ICC tests. commit | commitdiff | tree | snapshot
2020-12-15 Mark AbrahamUpdate deprecation statuses commit | commitdiff | tree | snapshot
2020-12-14 Paul BauerFix pull group index handling commit | commitdiff | tree | snapshot
2020-12-14 Magnus LundborgFix incorrect AWH free-energy output with multiple... commit | commitdiff | tree | snapshot
2020-12-13 Simon ChristCorrect signs of lj and coulomb forces commit | commitdiff | tree | snapshot
2020-12-11 Pascal MerzRestrict force frame comparison for FEP tests commit | commitdiff | tree | snapshot
2020-12-11 Pascal MerzFix trx frame reading from modular simulator checkpoint... commit | commitdiff | tree | snapshot
2020-12-10 Berk HessA check for perturbed listed pairs beyond rlist commit | commitdiff | tree | snapshot
2020-12-09 Paul BauerFix indexing bug in electric field module commit | commitdiff | tree | snapshot
2020-12-09 Andrey AlekseenkoFix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels commit | commitdiff | tree | snapshot
2020-12-09 Mark AbrahamFix compilation and tests with icc 19.1.2 commit | commitdiff | tree | snapshot
2020-12-09 Pascal MerzFix and activate tests for kv-tree checkpoint functions commit | commitdiff | tree | snapshot
2020-12-09 Pascal MerzFix dump of checkpoint files commit | commitdiff | tree | snapshot
2020-12-07 Pascal MerzFix Nose-Hoover conserved energy commit | commitdiff | tree | snapshot
2020-12-05 Pascal MerzClarify checkpoint mismatch error, and enable in release commit | commitdiff | tree | snapshot
2020-12-04 Pascal MerzRelax simulator comparison tests commit | commitdiff | tree | snapshot
2020-12-02 Pascal MerzPrint energy conservation in modular simulator commit | commitdiff | tree | snapshot
2020-12-02 Paul BauerThird GROMACS 2021 beta release commit | commitdiff | tree | snapshot
2020-12-02 Pascal MerzFixes post submit broken by 05f02ab82 commit | commitdiff | tree | snapshot
2020-12-02 Pascal MerzSeparate simulator comparison tests commit | commitdiff | tree | snapshot
2020-12-02 Pascal MerzFix error when using simulator test with pre-defined... commit | commitdiff | tree | snapshot
2020-12-02 Pascal MerzFix kinetic energy and temperatures reporting commit | commitdiff | tree | snapshot
2020-12-02 Pascal MerzModular simulator: Disable invalid code paths commit | commitdiff | tree | snapshot
2020-11-30 Paul BauerAdd tests for newer GCC versions commit | commitdiff | tree | snapshot
2020-11-30 M. Eric IrrgangExplicitly use xunit2 schema for pytest output. commit | commitdiff | tree | snapshot
2020-11-29 M. Eric IrrgangImprove accessibility of pytest documentation. commit | commitdiff | tree | snapshot
2020-11-29 Paul BauerFix build on CentOS 7 commit | commitdiff | tree | snapshot
2020-11-27 M. Eric IrrgangImport setuptools early to suppress distutils warning. commit | commitdiff | tree | snapshot
2020-11-26 Berk HessFix pull fatal error message commit | commitdiff | tree | snapshot
2020-11-25 Paul BauerFix cyclecounters on x32 commit | commitdiff | tree | snapshot
2020-11-25 Paul BauerFix error with links in docs commit | commitdiff | tree | snapshot
2020-11-25 Gilles GouaillardetFix frexp() for ARM SVE SIMD commit | commitdiff | tree | snapshot
2020-11-24 Mark AbrahamStop GoogleTest requiring ancient CMake minimum versions commit | commitdiff | tree | snapshot
2020-11-24 Erik LindahlFix frexp() for ARM neon SIMD. commit | commitdiff | tree | snapshot
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... commit | commitdiff | tree | snapshot
2020-11-24 Paul BauerFix gmx h2order -d option commit | commitdiff | tree | snapshot
2020-11-24 Erik LindahlMake sure frexp() returns correct for argument 0.0 commit | commitdiff | tree | snapshot
2020-11-24 Artem ZhmurovImprove handling of CUDA API errors commit | commitdiff | tree | snapshot
2020-11-23 Paul BauerFixes for Intel and container build fixes commit | commitdiff | tree | snapshot
2020-11-23 Magnus LundborgProperly check if there are perturbed constraints or... commit | commitdiff | tree | snapshot
2020-11-23 Artem ZhmurovMake corresponding device active before each TestDevice... commit | commitdiff | tree | snapshot
2020-11-23 M. Eric IrrgangLook for the various possible names of the gromacs... commit | commitdiff | tree | snapshot
2020-11-23 Artem ZhmurovRemove coolquote that sounds offensive without context commit | commitdiff | tree | snapshot
2020-11-17 Joe JordanRemove some extraneous compiler flags from nblib commit | commitdiff | tree | snapshot
2020-11-13 Gilles GouaillardetDetect ARM SVE Vector length if possible commit | commitdiff | tree | snapshot
2020-11-12 Paul BauerFix thread mpi linking for mdrun only build commit | commitdiff | tree | snapshot
2020-11-12 Paul BauerRestore correct dynamics linking behaviour commit | commitdiff | tree | snapshot
2020-11-11 Paul BauerFix gmx do_dssp CHARMM support commit | commitdiff | tree | snapshot
2020-11-11 Szilárd PállFix gcc 9 "warning: ‘unused’ attribute ignored" commit | commitdiff | tree | snapshot
2020-11-11 Paul BauerFix segmentation fault in gmx pairdist commit | commitdiff | tree | snapshot
2020-11-11 Paul BauerSecond GROMACS 2021 beta release commit | commitdiff | tree | snapshot
2020-11-11 Berk HessUpdate gmx msd documentation commit | commitdiff | tree | snapshot
2020-11-10 Andrey AlekseenkoFix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin... commit | commitdiff | tree | snapshot
2020-11-10 Paul BauerDisable failing NB-LIB listed forces tests commit | commitdiff | tree | snapshot
2020-11-10 kanduriNBLIB: Fix build warning from uninitialized array commit | commitdiff | tree | snapshot
2020-11-10 Szilárd PállGPU codepath cycle counting fixes commit | commitdiff | tree | snapshot
2020-11-10 Mark AbrahamAdd move operations to GpuHaloExchange commit | commitdiff | tree | snapshot
2020-11-10 Berk HessFix dHdl and foreign energy clearing at checkpointing commit | commitdiff | tree | snapshot
2020-11-10 Pascal MerzFix MTTK constant energy bugs commit | commitdiff | tree | snapshot
2020-11-09 Andrey AlekseenkoAdd SYCL implementation of LeapFrogGpu commit | commitdiff | tree | snapshot
2020-11-09 Joe JordanAdd backend for nblib listed forces API commit | commitdiff | tree | snapshot
2020-11-09 Paul BauerUse images from GitLab docker repository commit | commitdiff | tree | snapshot
2020-11-09 Andrey AlekseenkoFix intemittent MdrunIOTests segfault commit | commitdiff | tree | snapshot
2020-11-09 Artem ZhmurovRemove source file that is no longer in use commit | commitdiff | tree | snapshot
2020-11-09 Szilárd PállFix cycle counting in StatePropagatorDataGpu commit | commitdiff | tree | snapshot
2020-11-09 Berk HessMove implementation to cpp file commit | commitdiff | tree | snapshot
2020-11-09 Alan GrayUse dynamically allocated unique pointers for GPU halo... commit | commitdiff | tree | snapshot
2020-11-06 Andrey AlekseenkoSuggest environment variable to limit visible SYCL... commit | commitdiff | tree | snapshot
2020-11-06 Artem ZhmurovFix doxygen comments formattig in update.h commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerAllow pdb2gmx to handle cyclic molecules commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerAllow CUDA build tests to succeed without GPU commit | commitdiff | tree | snapshot
2020-11-05 Mark AbrahamStop showing wrong README on GitHub front page commit | commitdiff | tree | snapshot
2020-11-05 Paul BauerLimit parallelism in Github CI commit | commitdiff | tree | snapshot
2020-11-05 Berk HessDisable MTS with SD integrator commit | commitdiff | tree | snapshot
2020-11-05 Magnus LundborgSet pbcatom_input in order to pass later checks commit | commitdiff | tree | snapshot
2020-11-05 Berk HessCopy position restraint parameters with MTS commit | commitdiff | tree | snapshot
2020-11-05 Mark AbrahamImprove issues with CUDA interacting with std flags commit | commitdiff | tree | snapshot
2020-11-04 Alan GrayAllow GPU update without GPU DD commit | commitdiff | tree | snapshot
2020-11-04 Mark AbrahamFix use of config.h in halo exchange tests commit | commitdiff | tree | snapshot
2020-11-04 Mark AbrahamRemove logging from hardware detection commit | commitdiff | tree | snapshot
2020-11-04 Joe JordanNBLIB listed forces API update commit | commitdiff | tree | snapshot
2020-11-03 Alan GrayAdd more halo exchange unit test variations commit | commitdiff | tree | snapshot
2020-11-03 Szilárd PállAdd missing wallcycle_stop commit | commitdiff | tree | snapshot
2020-11-03 Alan GrayExtend halo exchange unit test to GPU codepath commit | commitdiff | tree | snapshot
2020-11-03 Gilles Gouaillardettiming: try to directly retrieve gmx_cycles_calibrate... commit | commitdiff | tree | snapshot
2020-11-03 Magnus LundborgRemove TODO regarding AWH cover threshold along lambda... commit | commitdiff | tree | snapshot
2020-11-03 Artem ZhmurovMake the message why GPU bondeds are not available... commit | commitdiff | tree | snapshot
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