Commits · main · Dmytro Dudariev / GROMACS

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May 22, 2024
- Allowed overriding of CXX_STANDARD · e0c89b35
  Vedran Miletić authored May 21, 2024 and Andrey Alekseenko committed May 22, 2024
  e0c89b35
- Move NBNxM TestSystem to its own files · 75fbe2e5
  Berk Hess authored May 22, 2024 and Magnus Lundborg committed May 22, 2024
  75fbe2e5
- Make HostAllocationPolicy more flexible · 364f67f5
  Mark Abraham authored Apr 05, 2024
  364f67f5
May 21, 2024
- Documented UBSAN build · 8c7dff38
  Vedran Miletić authored Mar 06, 2024
  
  8c7dff38
- Fix running gpu tests when no GPU present · d408a235
  Paul Bauer authored May 21, 2024 and Andrey Alekseenko committed May 21, 2024
  d408a235
- Correct naming and docs of NBNxM kernel test input · d3d77ce1
  Berk Hess authored May 21, 2024 and Andrey Alekseenko committed May 21, 2024
  d3d77ce1
May 20, 2024
- Merge release-2024 into main · 4bf9b456
  Andrey Alekseenko authored May 20, 2024
  4bf9b456
May 16, 2024
- Cherrypick of !4295: Fix convert-tpr segfault when no velocities [...] · 46ce888a
  Eliane Briand authored May 16, 2024 and Magnus Lundborg committed May 16, 2024
  46ce888a
May 15, 2024
- Avoid static analyzer warning · 59b79e4d
  Mark Abraham authored May 13, 2024
  
  59b79e4d
- Fix some MSVC warnings · 8c425dc7
  Mark Abraham authored May 03, 2024
  
  8c425dc7
May 14, 2024
- Improve docs around LSAN-with-ASAN usage · e1335f7e
  Mark Abraham authored May 14, 2024
  e1335f7e
- 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
- Add HIP implementation of device typecasts · 74276851
  Paul Bauer authored May 10, 2024
  74276851
- 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
- Localize variables in do_tpi() · edcda2c4
  Berk Hess authored May 10, 2024 and Mark Abraham committed May 10, 2024
  edcda2c4
- Replaced u8string() calls with string() · 76c99e37
  Vedran Miletić authored May 09, 2024 and Mark Abraham committed May 10, 2024
  76c99e37
- Simplify filename creation in gmx analyze · 56d53359
  Mark Abraham authored May 10, 2024 and Paul Bauer committed May 10, 2024
  56d53359
- Simplify filename creation in gmx cluster · e40267fa
  Mark Abraham authored May 10, 2024 and Paul Bauer committed May 10, 2024
  e40267fa
May 08, 2024
- Add HIP implementation for device event and event synchronizer · 5d2129b5
  Paul Bauer authored May 08, 2024 and Andrey Alekseenko committed May 08, 2024
  5d2129b5
- 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
- Avoid constraining velocities with MTS virial calculation · f580e248
  Berk Hess authored May 08, 2024 and Paul Bauer committed May 08, 2024
  f580e248
- Add primary citation for DSSP implementation in GROMACS · f560679d
  Alexey Shvetsov authored Apr 24, 2024
  f560679d
- Grompp check for dihedral type 3 (RB or Fourier) coefficients summing to zero · 3a6c08da
  Eliane Briand authored May 08, 2024 and Mark Abraham committed May 08, 2024
  3a6c08da
- Replace FindCUDA usage with FindCUDAToolkit CMake module · 1367fcea
  Mahesh Doijade authored May 08, 2024 and Andrey Alekseenko committed May 08, 2024
  1367fcea
May 07, 2024
- Simplify strategy for re-using reference data in nbnxm kernel test · e8058f13
  Mark Abraham authored May 07, 2024
  e8058f13
- 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
- Simplify filename creation in gmx anaeig · 15f04e8a
  Mark Abraham authored May 07, 2024
  15f04e8a
May 06, 2024
- Prepare branch for 2023.6 point release · e4f4e15f
  Lukas Müllender authored May 06, 2024 and Magnus Lundborg committed May 06, 2024
  e4f4e15f
May 03, 2024
- GROMACS 2023.5 release · c3d027b7
  Lukas Müllender authored May 03, 2024
  View commits for tag v2023.5 v2023.5
  c3d027b7
May 02, 2024
- Add HIP device buffer implementation · 0c5c98a7
  Paul Bauer authored May 02, 2024 and Mark Abraham committed May 02, 2024
  0c5c98a7
- gmx msd: throw error if -trestart is not divisible by -dt and moved check for dt_ > trestart · 73b83352
  Brian Andrews authored May 02, 2024 and Magnus Lundborg committed May 02, 2024
  73b83352
- Add new FileNameOptionsManager test case · 64ec5ffc
  Mark Abraham authored Apr 25, 2024 and Magnus Lundborg committed May 02, 2024
  64ec5ffc
- Correct errors in useful box types in manual · 7da9c8b2
  Berk Hess authored May 02, 2024 and Mark Abraham committed May 02, 2024
  
  7da9c8b2
May 01, 2024
- Docs: Fix typos in 2024 release notes · 777103da
  Andrey Alekseenko authored May 01, 2024
  
  777103da
- Docs: Fix typos in 2023 release notes · 467eabf1
  Andrey Alekseenko authored May 01, 2024
  
  467eabf1