Commits · v2024.3 · evetsso / GROMACS

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Aug 29, 2024
- GROMACS 2024.3 release · d0f934ab
  Lukas Müllender authored Aug 29, 2024
  View commits for tag v2024.3 v2024.3
  d0f934ab
Aug 27, 2024
- Implement LJ force-switch in NB FE kernel · c6d23227
  Berk Hess authored Aug 27, 2024 and Magnus Lundborg committed Aug 27, 2024
  c6d23227
Aug 26, 2024
- Remove regressiontests/freeenergy from make check · aeac447b
  Andrey Alekseenko authored Aug 26, 2024 and Mark Abraham committed Aug 26, 2024
  aeac447b
- Restructure LJ function handling in free energy kernel · 8ab78fd7
  Berk Hess authored Aug 19, 2024 and Mark Abraham committed Aug 26, 2024
  8ab78fd7
Aug 23, 2024
- Removed a release note line with a typo · 559880cc
  Magnus Lundborg authored Aug 23, 2024 and Berk Hess committed Aug 23, 2024
  559880cc
- Fix 'gmx dump' with options -sys and -orgir · e6f96814
  Magnus Lundborg authored Aug 23, 2024 and Andrey Alekseenko committed Aug 23, 2024
  e6f96814
- Fix too-weak Arm SVE SIMD alignment definition · 385f9c1c
  Erik Lindahl authored Aug 23, 2024 and Magnus Lundborg committed Aug 23, 2024
  385f9c1c
Aug 20, 2024
- Fix double precision SVE bug · 467f1838
  Erik Lindahl authored Aug 20, 2024 and Magnus Lundborg committed Aug 20, 2024
  467f1838
Aug 14, 2024
- Add cutoff radius check in grompp · bfd3e2b3
  Magnus Lundborg authored Aug 14, 2024 and Andrey Alekseenko committed Aug 14, 2024
  bfd3e2b3
Aug 13, 2024
- SYCL: Force small-GRF mode for NBNxM kernels · 5e0927a7
  Andrey Alekseenko authored Aug 13, 2024
  5e0927a7
Aug 07, 2024
- GoogleTest: change include order in CMake · 785bf882
  Andrey Alekseenko authored May 27, 2024
  785bf882
Aug 02, 2024
- Always compute scalar forces with Beutler soft-core · fce74ce9
  Berk Hess authored Jul 02, 2024 and Andrey Alekseenko committed Aug 02, 2024
  fce74ce9
Aug 01, 2024
- Bump macOS image in GitHub CI · 632440dd
  Andrey Alekseenko authored Aug 01, 2024 and Mark Abraham committed Aug 01, 2024
  632440dd
Jul 22, 2024
- Fix building with GPUs and GMX_THREAD_MPI=OFF · 0f7ac8c9
  Szilárd Páll authored Jul 22, 2024
  0f7ac8c9
Jul 17, 2024
- SYCL: Fix detection of rocFFT in non-standard locations · 593a0fc5
  Andrey Alekseenko authored Jul 17, 2024 and Mark Abraham committed Jul 17, 2024
  593a0fc5
Jul 10, 2024
- Fix energy group count passed to do_pairs() · b4ade9b7
  Berk Hess authored Jul 04, 2024
  b4ade9b7
Jul 03, 2024
- Clarify update groups and GPU in user guide · 52ecde68
  Berk Hess authored Jul 03, 2024
  
  52ecde68
- Add missing sqrt in Verlet buffer RMS inv.mass · ee5cd47b
  Berk Hess authored Jul 03, 2024 and Magnus Lundborg committed Jul 03, 2024
  ee5cd47b
Jul 02, 2024
- Allow a factor of 7 in PP decomposition · 57c0e939
  Szilárd Páll authored Jul 02, 2024 and Andrey Alekseenko committed Jul 02, 2024
  57c0e939
Jun 24, 2024
- Fix for stripExtension() usage in QMMM module · e78bcc0d
  Dmitry Morozov authored Jun 24, 2024 and Paul Bauer committed Jun 24, 2024
  e78bcc0d
- Fix double dispersion correction with MTTK · 93cfa874
  Berk Hess authored Jun 24, 2024 and Paul Bauer committed Jun 24, 2024
  93cfa874
- Docs: Fix typos in mdp-options.rst · e3005768
  Andrey Alekseenko authored Jun 24, 2024 and Magnus Lundborg committed Jun 24, 2024
  e3005768
- Fix grompp refusing to generate TPR for Andersen Massive with constraints · 9c72002b
  Paul Bauer authored Jun 12, 2024 and Magnus Lundborg committed Jun 24, 2024
  9c72002b
Jun 19, 2024
- Add grompp warning for AWH zero covering diameter · 3e5037ce
  Berk Hess authored Jun 19, 2024 and Magnus Lundborg committed Jun 19, 2024
  3e5037ce
Jun 18, 2024
- Check streams are valid before accessing them · 2d40eec7
  Gregory Lazarski (Golui) authored Jun 18, 2024 and Paul Bauer committed Jun 18, 2024
  2d40eec7
Jun 17, 2024
- Determine bonded distances with periodic molecules · 0adf39ca
  Berk Hess authored Jun 17, 2024 and Magnus Lundborg committed Jun 17, 2024
  0adf39ca
Jun 12, 2024
- GMX HBOND: extremely small fix · c7cf7c6a
  Sergey Gorelov authored Jun 12, 2024 and Paul Bauer committed Jun 12, 2024
  c7cf7c6a
- Fixed maths rendering · f8a8c584
  Mark Abraham authored Jun 04, 2024
  f8a8c584
- Change Gitlab CI to use new GPU config Gitlab-runners · 81b46c78
  Erik Lindahl authored Jun 12, 2024 and Mark Abraham committed Jun 12, 2024
  81b46c78
May 22, 2024
- tune_pme: fix MPI/GPU detection · 1820ba9a
  Gilles Gouaillardet authored May 22, 2024 and Szilárd Páll committed May 22, 2024
  1820ba9a
May 14, 2024
- Fix convert-tpr segfault when no velocities are present in the tpr file · 30951633
  Eliane Briand authored May 14, 2024 and Magnus Lundborg committed May 14, 2024
  30951633
May 10, 2024
- Prepare branch for 2024.3 point release · 25e323c9
  Lukas Müllender authored May 10, 2024
  25e323c9
- Release 2024.2 · 5faf1185
  Lukas Müllender authored May 10, 2024 and Magnus Lundborg committed May 10, 2024
  View commits for tag v2024.2 v2024.2
  5faf1185
- Revert "GROMACS 2024.2 release" · cf9a19d9
  Lukas Müllender authored May 10, 2024
  cf9a19d9
- GROMACS 2024.2 release · 3f8552eb
  Lukas Müllender authored May 10, 2024 and Magnus Lundborg committed May 10, 2024
  3f8552eb
May 08, 2024
- Revert addition to authors list · f03ad731
  Paul Bauer authored May 02, 2024 and Magnus Lundborg committed May 08, 2024
  f03ad731
- Add missing synchronization before buffer reallocation · c15cf20c
  Andrey Alekseenko authored May 08, 2024 and Magnus Lundborg committed May 08, 2024
  c15cf20c
- Add primary citation for DSSP implementation in GROMACS · f560679d
  Alexey Shvetsov authored Apr 24, 2024
  f560679d
May 07, 2024
- Merge release-2023 into release-2024 · 0af1a9cd
  Andrey Alekseenko authored May 07, 2024
  0af1a9cd
- Merge 2023 into 2024 · 2c94e868
  Andrey Alekseenko authored May 07, 2024
  2c94e868