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alexxy/gromacs.git
2020-01-07 Paul BauerMerge commit d30f2cb6 from release-2020 into master commit | commitdiff | tree | snapshot
2020-01-02 M. Eric IrrgangAdd Flake8 linting to gmxapi tests. commit | commitdiff | tree | snapshot
2020-01-02 M. Eric IrrgangUse `todo` Sphinx directive more. commit | commitdiff | tree | snapshot
2019-12-30 M. Eric IrrgangAdd tracking for a documented action item. commit | commitdiff | tree | snapshot
2019-12-30 M. Eric IrrgangLink some "to do"s in the dev manual. commit | commitdiff | tree | snapshot
2019-12-30 M. Eric IrrgangMake gmxapi.testsupport usable as a pytest plugin. commit | commitdiff | tree | snapshot
2019-12-28 Artem ZhmurovChange the behavior of the GPU update UI commit | commitdiff | tree | snapshot
2019-12-28 M. Eric IrrgangResolve CMake ambiguities for gmxapi Python package... commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerChange releng to give information about Gitlab commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerExtend information for GPU update commit | commitdiff | tree | snapshot
2019-12-28 Mark AbrahamRemove GMX_CYCLECOUNTERS commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerExclude build-system files from CPack commit | commitdiff | tree | snapshot
2019-12-28 Mark AbrahamMerge "Merge origin/release-2019 into release-2020... commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerRemove membed from features commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerDeprecate support for Armv7 commit | commitdiff | tree | snapshot
2019-12-28 Mark AbrahamRemove support for ARMv7 commit | commitdiff | tree | snapshot
2019-12-28 Mark AbrahamStop testing ARMv7 commit | commitdiff | tree | snapshot
2019-12-27 Artem ZhmurovAdd a note to the log file when -update gpu was set... commit | commitdiff | tree | snapshot
2019-12-27 Paul BauerAdd copyright check and improve cache usage commit | commitdiff | tree | snapshot
2019-12-27 Paul BauerMerge origin/release-2019 into release-2020 commit | commitdiff | tree | snapshot
2019-12-27 Artem ZhmurovClean bad auto-format in decidegpuusage doxygen comments commit | commitdiff | tree | snapshot
2019-12-27 M. Eric IrrgangUpdate intersphinx configuration. commit | commitdiff | tree | snapshot
2019-12-26 M. Eric IrrgangLet GMX_DEVELOPER_BUILD trigger a "to do" list in the... commit | commitdiff | tree | snapshot
2019-12-26 M. Eric IrrgangSet Sphinx default role. commit | commitdiff | tree | snapshot
2019-12-26 M. Eric IrrgangFix external web link. commit | commitdiff | tree | snapshot
2019-12-26 M. Eric IrrgangEnable Sphinx todo directive for GMX_DEVELOPER_BUILD. commit | commitdiff | tree | snapshot
2019-12-26 M. Eric IrrgangClean up Sphinx interpreted text in the default role. commit | commitdiff | tree | snapshot
2019-12-24 Christoph Junghanscmake: fix missing header for legacy api commit | commitdiff | tree | snapshot
2019-12-23 Paul BauerAdd files for Gitlab CI commit | commitdiff | tree | snapshot
2019-12-23 Paul BauerPrepare for GROMACS 2019.6 commit | commitdiff | tree | snapshot
2019-12-23 Paul BauerGROMACS version 2019.5 commit | commitdiff | tree | snapshot
2019-12-23 Paul BauerRevert "Fix that tests intended for multiple ranks... commit | commitdiff | tree | snapshot
2019-12-22 Berk HessUse ListOfLists for atom to constraint mapping commit | commitdiff | tree | snapshot
2019-12-22 Berk HessMove nr_nonperturbed out of t_ilist commit | commitdiff | tree | snapshot
2019-12-20 Alan GrayAdd user guide doc for GPU buffer ops and comms env... commit | commitdiff | tree | snapshot
2019-12-20 Paul BauerFurther updates to Gitlab CI commit | commitdiff | tree | snapshot
2019-12-20 Paul BauerFix wrong header in release notes commit | commitdiff | tree | snapshot
2019-12-20 Christian BlauRemove problematic output of gmx angle commit | commitdiff | tree | snapshot
2019-12-20 Paul BauerGROMACS 2020 release candidate commit | commitdiff | tree | snapshot
2019-12-20 Szilárd PállEnable buffer ops when GMX_GPU_DD_COMMS is set commit | commitdiff | tree | snapshot
2019-12-19 Paul BauerFix regressiontests failing with ctest commit | commitdiff | tree | snapshot
2019-12-19 Alan GrayRelease note for GPU direct communications commit | commitdiff | tree | snapshot
2019-12-19 Alan GrayFix PME tuning issue when PME-PP communications are... commit | commitdiff | tree | snapshot
2019-12-19 Szilárd PállPP-PME load balancing improvements 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 M. Eric IrrgangAdd issue tracking for deprecations. commit | commitdiff | tree | snapshot
2019-12-19 Berk HessRemove exclusions from t_topology commit | commitdiff | tree | snapshot
2019-12-19 Berk HessFix mdrun appending invalidating energy files commit | commitdiff | tree | snapshot
2019-12-18 Alan GrayFix conditional on assertion for combining GPU Update... commit | commitdiff | tree | snapshot
2019-12-18 Szilárd PállAllow x D2H to overlap with GPU force compute commit | commitdiff | tree | snapshot
2019-12-18 M. Eric IrrgangUpdate reference to uncrustify and clang-format. commit | commitdiff | tree | snapshot
2019-12-18 Berk HessChange grompp decoupling SD warning to note commit | commitdiff | tree | snapshot
2019-12-18 Paul BauerAdd ability to set OMP and tMPI thread for ctest commit | commitdiff | tree | snapshot
2019-12-18 Paul BauerIgnore build host for CI builds commit | commitdiff | tree | snapshot
2019-12-18 Paul BauerAdd ability to set OMP and tMPI thread for ctest commit | commitdiff | tree | snapshot
2019-12-17 Berk HessAdd note for COM removal with position restraints commit | commitdiff | tree | snapshot
2019-12-17 Artem ZhmurovClean-up buffer-ops CUDA kernels commit | commitdiff | tree | snapshot
2019-12-17 Paul BauerTest parallel mpi only with openmp commit | commitdiff | tree | snapshot
2019-12-17 Szilárd PállComment the use of waitCoordinatesCopiedToDevice commit | commitdiff | tree | snapshot
2019-12-17 Paul BauerSet correct dependency for doc build on gmxapi commit | commitdiff | tree | snapshot
2019-12-17 Paul BauerFix compiler warning about extra ; commit | commitdiff | tree | snapshot
2019-12-17 Szilárd PállAdd wallcycle counting to StatePropagatorDataGpu commit | commitdiff | tree | snapshot
2019-12-17 M. Eric IrrgangBe more specific with clang-format suggestions. commit | commitdiff | tree | snapshot
2019-12-17 Paul BauerFix formatting error commit | commitdiff | tree | snapshot
2019-12-17 Mark AbrahamFix that tests intended for multiple ranks run that way commit | commitdiff | tree | snapshot
2019-12-17 Pascal MerzFix exact continuation modular simulator commit | commitdiff | tree | snapshot
2019-12-16 Szilárd PállFix the GPU bonded stream with 1 PP + 1 PME rank 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
2019-12-16 Paul BauerFix torsion angle calculation commit | commitdiff | tree | snapshot
2019-12-15 Christian BlauFix densityfitting stalling and energies commit | commitdiff | tree | snapshot
2019-12-15 Paul BauerIgnore build host for CI builds commit | commitdiff | tree | snapshot
2019-12-14 Mark AbrahamSimplify gmxapi RPATH handling 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
2019-12-13 Paul BauerCheck for using correct hwloc headers and runtime commit | commitdiff | tree | snapshot
2019-12-13 Artem ZhmurovClean up outdated comments in md.cpp commit | commitdiff | tree | snapshot
2019-12-12 Pascal MerzTest for expected output files commit | commitdiff | tree | snapshot
2019-12-12 Pascal MerzFix final configuration writing for modular simulator commit | commitdiff | tree | snapshot
2019-12-12 Szilárd PállAllow overlapping CPU force H2D with compute 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 Christian BlauDensityfitting - enforce similarity increase with adapt... commit | commitdiff | tree | snapshot
2019-12-12 Paul BauerMerge branch 'origin/release-2020' into master commit | commitdiff | tree | snapshot
2019-12-12 Artem ZhmurovAllow using GPU update with DD and update groups commit | commitdiff | tree | snapshot
2019-12-11 Artem ZhmurovEnable most of the pulling flavors with GPU update commit | commitdiff | tree | snapshot
2019-12-11 Mark AbrahamDocument DOMAINDECOMP(cr) correctly commit | commitdiff | tree | snapshot
2019-12-11 Artem ZhmurovClarify what setting zero to some output mdp options... commit | commitdiff | tree | snapshot
2019-12-11 M. Eric Irrganggmxapi landing page update. commit | commitdiff | tree | snapshot
2019-12-11 M. Eric Irrganggmxapi documentation readability improvements. commit | commitdiff | tree | snapshot
2019-12-11 M. Eric Irrganggmxapi documentation formatting improvements. 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
2019-12-10 Mark AbrahamSimplify gmxapi RPATH handling commit | commitdiff | tree | snapshot
2019-12-10 Artem ZhmurovSet GPU update to false in case of a rerun 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
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