Commits · main · Hugo MacDermott-Opeskin / GROMACS

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May 22, 2025
- Gather interaction_const_t members into sub-structs · 0e52bd60
  Berk Hess authored May 22, 2025 and Paul Bauer committed May 22, 2025
  0e52bd60
- Enable HeFFTe backend for HIP rocfft · 9bb05735
  Paul Bauer authored May 22, 2025
  9bb05735
May 21, 2025
- Include windows.h in threadMPI tests · b45d23e1
  Vedran Miletić authored May 21, 2025 and Paul Bauer committed May 21, 2025
  b45d23e1
- Change const parameters of NBNxM kernels to references · 78d10abb
  Berk Hess authored May 21, 2025 and Paul Bauer committed May 21, 2025
  78d10abb
- Fix issue with HIP teardown and HIP aware MPI · 3cdcf248
  Paul Bauer authored May 21, 2025
  3cdcf248
- Separate initial behaviours related to log file · 8c054383
  Mark Abraham authored May 21, 2025 and Andrey Alekseenko committed May 21, 2025
  8c054383
May 20, 2025
- Add IMPI to oneapi images and bump to 2025.0 and 2025.1 · 4d8d7fd9
  Mark Abraham authored May 20, 2025
  4d8d7fd9
- Update parameters in h5md_read.h to be consistent with h5md_write.h · 154f2b92
  Petter Johansson authored May 20, 2025 and Mark Abraham committed May 20, 2025
  154f2b92
- Remove fine-grained locking around XDR I/O · cefa450b
  Mark Abraham authored May 16, 2025
  cefa450b
- Add hostname output to gitlab-runner builds · be7c74d8
  Erik Lindahl authored May 20, 2025 and Andrey Alekseenko committed May 20, 2025
  be7c74d8
- Add unit tests for more analysis tools · b2c478ea
  Petter Johansson authored May 20, 2025 and Paul Bauer committed May 20, 2025
  b2c478ea
May 19, 2025
- Change canEmbedBuffers to constexpr · aa55fd33
  Paul Bauer authored May 14, 2025
  aa55fd33
- H5md: Write primitives to data sets · 343e4968
  Petter Johansson authored May 19, 2025 and Mark Abraham committed May 19, 2025
  343e4968
- Fixed MVSC and MinGW builds · 91d5ab79
  Vedran Miletić authored May 19, 2025 and Mark Abraham committed May 19, 2025
  91d5ab79
- Fix separate PME rank with multiple PP ranks with thread-MPI · bc7ff337
  Mark Abraham authored May 19, 2025 and Andrey Alekseenko committed May 19, 2025
  bc7ff337
- Show GoogleTest skip messages also with library MPI · b2c5c12d
  Mark Abraham authored Mar 17, 2025
  b2c5c12d
May 18, 2025
- Add extra tests for pdb2gmx handling of cyclic peptides · bfab4c82
  Mark Abraham authored May 18, 2025 and Andrey Alekseenko committed May 19, 2025
  bfab4c82
May 16, 2025
- Change position restraint COM buffers to be per thread · 6ea4e95e
  Berk Hess authored Apr 25, 2025
  6ea4e95e
- Cover 3PP-1PME configurations with mdrun pme tests · 0a711012
  Mark Abraham authored May 16, 2025 and Andrey Alekseenko committed May 16, 2025
  0a711012
- Fix type issue in QuadricSplineTable · 5afd4a50
  Berk Hess authored May 15, 2025 and Petter Johansson committed May 16, 2025
  
  5afd4a50
- Make NBNxM SIMD kernels.h consistent · dba407df
  Berk Hess authored May 16, 2025 and Muhammad Umair Sadiq committed May 16, 2025
  
  dba407df
- Use H5Iis_valid to check that HDF5 handles are valid · f31ad38f
  YANG Zhang authored May 16, 2025 and Mark Abraham committed May 16, 2025
  f31ad38f
May 15, 2025
- Post-merge clang-tidy should do less work · 6afa2c77
  Mark Abraham authored May 15, 2025 and Andrey Alekseenko committed May 16, 2025
  6afa2c77
May 13, 2025
- Make use of SDMA variable consistent · d7b6e03f
  Mark Abraham authored May 13, 2025 and Paul Bauer committed May 13, 2025
  d7b6e03f
- Improve container-building script documentation · f2e1960b
  Mark Abraham authored May 13, 2025 and Andrey Alekseenko committed May 13, 2025
  
  f2e1960b
- Add SDMA workaround to new HIP test configuration · e476c48b
  Mark Abraham authored May 13, 2025
  e476c48b
- Merge branch release-2025 into main · cd92f0d8
  Mark Abraham authored May 13, 2025
  cd92f0d8
- CI: Work around timeouts on AMD GPUs · ae1179d8
  Andrey Alekseenko authored May 13, 2025 and Mark Abraham committed May 13, 2025
  ae1179d8
- Prepare branch for 2025.3 point release · 817bd75b
  Muhammad Umair Sadiq authored May 13, 2025
  817bd75b
May 12, 2025
- Fix MSVC build · 1d35ac41
  Andrey Alekseenko authored May 12, 2025
  1d35ac41
- GROMACS 2025.2 release · 0eaa0351
  Muhammad Umair Sadiq authored May 12, 2025
  View commits for tag v2025.2 v2025.2
  0eaa0351
May 10, 2025
- Use Level Zero for SYCL backend on Intel GPUs in CI · 519b03c9
  Mark Abraham authored May 10, 2025
  519b03c9
May 09, 2025
- Fixed formating of release notes · 14ff78f3
  Vedran Miletić authored May 08, 2025 and Petter Johansson committed May 09, 2025
  
  14ff78f3
- Fix launch bounds for cuda arch 121 · c2e18235
  Alan Gray authored May 06, 2025 and Petter Johansson committed May 09, 2025
  
  c2e18235
- Avoid CMake warning with newer ROCm · 59a5b784
  Paul Bauer authored May 09, 2025
  59a5b784
May 07, 2025
- docs: Improve install docs for ACpp · b19370a7
  Andrey Alekseenko authored May 07, 2025
  b19370a7
- Use new containers in CI · 186efc5f
  Paul Bauer authored May 07, 2025
  
  186efc5f
May 06, 2025
- H5md: Read primitives from data sets · 45bf773b
  Petter Johansson authored May 06, 2025 and Paul Bauer committed May 06, 2025
  45bf773b
May 05, 2025
- Add missing headers to fix MSVC 2022 build · da1c92b7
  Andrey Alekseenko authored May 03, 2025 and Paul Bauer committed May 05, 2025
  
  da1c92b7
- Add threadMPI tests · 51de424e
  Andrey Alekseenko authored May 05, 2025 and Paul Bauer committed May 05, 2025
  51de424e