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alexxy/gromacs.git
2023-03-01 Sergey GorelovNow it's just works but .ndx formatting is awful. hbond commit | commitdiff | tree | snapshot
2023-03-01 Alexey ShvetsovApply clang-format commit | commitdiff | tree | snapshot
2023-03-01 Alexey ShvetsovFix styling and minor tidy warnings commit | commitdiff | tree | snapshot
2023-03-01 Sergey GorelovNow it's kinda works for files with several frames. commit | commitdiff | tree | snapshot
2023-02-28 Alexey ShvetsovSilence warning commit | commitdiff | tree | snapshot
2023-02-28 Alexey ShvetsovMerge branch 'main' into hbond commit | commitdiff | tree | snapshot
2023-02-28 Alexey ShvetsovMinor changes commit | commitdiff | tree | snapshot
2023-02-22 M. Eric IrrgangAdjust logging output for pytest test fixture commit | commitdiff | tree | snapshot
2023-02-21 M. Eric IrrgangUpdate file conf.cmakein.py commit | commitdiff | tree | snapshot
2023-02-21 Andrey AlekseenkoCStringUtil: fix edge-case in rtrim, add tests commit | commitdiff | tree | snapshot
2023-02-20 Sergey GorelovWell, now it's kinda working for a single frame. Still... commit | commitdiff | tree | snapshot
2023-02-19 Sergey GorelovThis version almost works! commit | commitdiff | tree | snapshot
2023-02-14 Andrey AlekseenkoAdd one lost mdrun test to CMake, delete another commit | commitdiff | tree | snapshot
2023-02-14 Andrey AlekseenkoMerge release-2023 into main commit | commitdiff | tree | snapshot
2023-02-14 Andrey AlekseenkoSYCL listed forces: optimize parameter passing commit | commitdiff | tree | snapshot
2023-02-10 Andrey Alekseenkogmx solvate: Fix crash on PDB solvent files commit | commitdiff | tree | snapshot
2023-02-07 Mark AbrahamPermit expanded ensemble to restart from checkpoint... commit | commitdiff | tree | snapshot
2023-02-07 Vedran MiletićRenamed global index type to Index to avoid shadowing commit | commitdiff | tree | snapshot
2023-02-07 Vedran MiletićRenamed Index enum to AtomIndex to avoid shadowing commit | commitdiff | tree | snapshot
2023-02-07 Vedran MiletićRenamed real enum to realnum to avoid shadowing commit | commitdiff | tree | snapshot
2023-02-07 Andrey AlekseenkoDocs: fix a few formatting issues commit | commitdiff | tree | snapshot
2023-02-06 Sebastian WingbermuehleMerge release-2023 into main commit | commitdiff | tree | snapshot
2023-02-06 Sebastian WingbermühlePrepare branch for 2023.1 point release commit | commitdiff | tree | snapshot
2023-02-06 Sebastian WingbermühleGROMACS 2023 release commit | commitdiff | tree | snapshot
2023-02-06 Szilárd PállUpdate outdated content in the install guide commit | commitdiff | tree | snapshot
2023-02-06 Sergey GorelovSmol Stuff that I made while pooping inside of the... commit | commitdiff | tree | snapshot
2023-02-06 Sebastian WingbermuehleMerge release-2022 into release-2023 commit | commitdiff | tree | snapshot
2023-02-06 Alan GrayRevert "Disable CUDA graph earlier whenever possible" commit | commitdiff | tree | snapshot
2023-02-06 Szilárd PállAdd binary portablity info related to GPUs commit | commitdiff | tree | snapshot
2023-02-06 Alan GrayAdd subcounter for CPU constraints communication timing commit | commitdiff | tree | snapshot
2023-02-06 Andrey AlekseenkooneAPI/IntelLLVM + vkFFT support commit | commitdiff | tree | snapshot
2023-02-06 Szilárd PállDisable CUDA graph earlier whenever possible commit | commitdiff | tree | snapshot
2023-02-06 Andrey AlekseenkoDocs: Remove outdated formatting helpers commit | commitdiff | tree | snapshot
2023-02-06 Andrey AlekseenkoFix device detection messages commit | commitdiff | tree | snapshot
2023-02-05 Sergey GorelovSome changes commit | commitdiff | tree | snapshot
2023-02-05 Andrey AlekseenkoDocs: remove mentions of GMX_XML commit | commitdiff | tree | snapshot
2023-02-03 Andrey AlekseenkoAdd MKL 2023 FFT to known issues commit | commitdiff | tree | snapshot
2023-02-03 Andrey AlekseenkoDocs: expand and update sections on SYCL commit | commitdiff | tree | snapshot
2023-02-03 Mark AbrahamRefer users to the install guide commit | commitdiff | tree | snapshot
2023-02-03 Sebastian WingbermühlePrepare branch for 2022.6 point release commit | commitdiff | tree | snapshot
2023-02-03 Mark AbrahamRevert "Move expanded ensemble history copy to trajecto... commit | commitdiff | tree | snapshot
2023-02-03 Andrey AlekseenkoDocs: Remove outdated "known issues" commit | commitdiff | tree | snapshot
2023-02-03 Sebastian WingbermühleGROMACS 2022.5 release commit | commitdiff | tree | snapshot
2023-02-03 Mark AbrahamFind HeFFTe quietly on subsequent passes commit | commitdiff | tree | snapshot
2023-02-02 Szilárd PállUpdate "Reducing overheads..." section and mention... commit | commitdiff | tree | snapshot
2023-02-02 Mark AbrahamDisable legacy-simulator checkpointing for expanded... commit | commitdiff | tree | snapshot
2023-02-02 Andrey AlekseenkoRelax default tolerance on pressure comparisons commit | commitdiff | tree | snapshot
2023-02-02 Berk HessCorrect AWH initial update size in manual commit | commitdiff | tree | snapshot
2023-02-02 Szilárd PállExtend the multi-simulation documentation commit | commitdiff | tree | snapshot
2023-02-02 Szilárd PállAdd "Using VkFFT" section to the install guide commit | commitdiff | tree | snapshot
2023-02-02 Sebastian WingbermühleConsistent use of special characters in AUTHORS file commit | commitdiff | tree | snapshot
2023-02-02 Mark AbrahamDocument supported version of Intel MPI for GPU awareness commit | commitdiff | tree | snapshot
2023-02-02 Pascal MerzDisable expanded ensemble exact continuation test for... commit | commitdiff | tree | snapshot
2023-02-01 Berk HessNote radian units in pull transformation coordinate commit | commitdiff | tree | snapshot
2023-02-01 Pascal MerzFix modular simulator expanded ensemble checkpointing commit | commitdiff | tree | snapshot
2023-02-01 Gilles Gouaillardetimpl_arm_sve_util_float.h: fix include path commit | commitdiff | tree | snapshot
2023-01-31 Andrey AlekseenkoMerge release-2021 into release-2022 commit | commitdiff | tree | snapshot
2023-01-31 Szilárd PállExtensions, updates and fixes to mdrun-performance.rst commit | commitdiff | tree | snapshot
2023-01-31 Andrey AlekseenkoDocs: fix dead links commit | commitdiff | tree | snapshot
2023-01-31 Berk HessMove expanded ensemble history copy to trajectory writing commit | commitdiff | tree | snapshot
2023-01-31 Sebastian WingbermühleGROMACS 2021.7 release commit | commitdiff | tree | snapshot
2023-01-31 Andrey AlekseenkoDocs: Add known issue Ryckaert-Bell on Gen9 Intel GPUs commit | commitdiff | tree | snapshot
2023-01-30 Szilárd PállAdd CITATION.cff file commit | commitdiff | tree | snapshot
2023-01-30 Sebastian WingbermühleUpdate AUTHORS file commit | commitdiff | tree | snapshot
2023-01-30 Sergey GorelovUpdated hbond commit | commitdiff | tree | snapshot
2023-01-29 Sergey GorelovFirst prototype of new hbond commit | commitdiff | tree | snapshot
2023-01-27 Roland SchulzFix SYCL MKL FFT on Windows commit | commitdiff | tree | snapshot
2023-01-26 Mark AbrahamFix some typos commit | commitdiff | tree | snapshot
2023-01-26 Andrey AlekseenkoUpdate CI image to hipSYCL 0.9.4 commit | commitdiff | tree | snapshot
2023-01-26 Roland SchulzFix bug in exception handling commit | commitdiff | tree | snapshot
2023-01-25 Andrey AlekseenkoRemove admin/gitlab-ci/api-client.matrix/gromacs-gitlab... commit | commitdiff | tree | snapshot
2023-01-25 Andrey AlekseenkoBump tolerances in Parrinello-Rahman unit tests commit | commitdiff | tree | snapshot
2023-01-24 Berk HessAdd missing foreign energy different with Gapsys soft... commit | commitdiff | tree | snapshot
2023-01-23 Andrey AlekseenkoAdjust tolerance in TabulatedNormalDistributionTableTest commit | commitdiff | tree | snapshot
2023-01-18 Andrey AlekseenkoAdd missing gmxpre.h header commit | commitdiff | tree | snapshot
2023-01-16 Andrey AlekseenkoAdd test timeout factor commit | commitdiff | tree | snapshot
2023-01-13 M. Eric IrrgangFix test packaging in gmxapi sdist. commit | commitdiff | tree | snapshot
2023-01-13 Mark AbrahamPut environment variable docs back in alphabetical... commit | commitdiff | tree | snapshot
2023-01-13 Mahesh DoijadeFix pinning performance issue with with PME decomp... commit | commitdiff | tree | snapshot
2023-01-12 M. Eric IrrgangMove some logic from type creation to run time. commit | commitdiff | tree | snapshot
2023-01-11 M. Eric IrrgangDelay import of `mpi4py.MPI` in `gmxapi.operation`. commit | commitdiff | tree | snapshot
2023-01-11 M. Eric IrrgangDelay import of `mpi4py.MPI` in `gmxapi.runtime`. commit | commitdiff | tree | snapshot
2023-01-11 M. Eric Irrganggmxapi.logger tidying. commit | commitdiff | tree | snapshot
2023-01-11 Andrey AlekseenkoCMake: Silence irritating remark from Intel oneAPI... commit | commitdiff | tree | snapshot
2023-01-11 Roland SchulzDisable Wunsafe-buffer-usage commit | commitdiff | tree | snapshot
2023-01-11 Andrey AlekseenkoAdd GMX_GPU_PME_DECOMPOSITION to docs/user-guide/enviro... commit | commitdiff | tree | snapshot
2023-01-11 Roland SchulzApply MKL w/a only if needed. Only warn for linker... commit | commitdiff | tree | snapshot
2023-01-11 Andrey AlekseenkoSYCL: Enable support for 64-wide devices with oneAPI commit | commitdiff | tree | snapshot
2023-01-11 Berk HessAdd upper limit on the number of points in a AWH grid commit | commitdiff | tree | snapshot
2023-01-09 Szilárd PállAdd VkFFT release notes commit | commitdiff | tree | snapshot
2023-01-03 Sergey GorelovUpdate dssp-related docs commit | commitdiff | tree | snapshot
2022-12-27 Andrey AlekseenkoMerge release-2023 into main main commit | commitdiff | tree | snapshot
2022-12-27 Alan GrayBarrier after stream fork in graph capture commit | commitdiff | tree | snapshot
2022-12-27 M. Eric IrrgangSimplify a problematic CMake expression. commit | commitdiff | tree | snapshot
2022-12-27 Andrey AlekseenkoBump ci-ubuntu-20.04-gcc-11 to ci-ubuntu-22.04-gcc-12 commit | commitdiff | tree | snapshot
2022-12-20 Andrey AlekseenkoFix Doxygen for iframeconverter.h commit | commitdiff | tree | snapshot
2022-12-19 Andrey AlekseenkoFix multiple minor typos in docs and messages commit | commitdiff | tree | snapshot
2022-12-19 M. Eric IrrgangUpdate gmxapi Python version suffix commit | commitdiff | tree | snapshot
2022-12-16 Sebastian Wingbermühle2023 release candidate 1 commit | commitdiff | tree | snapshot
2022-12-15 Andrey AlekseenkoRevert the change to the GPU FFT selection logic from... commit | commitdiff | tree | snapshot
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