Commits · main · Dmitry Belyakov / GROMACS

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Jan 31, 2025
- Merge release-2025 into main · 184806b1
  Andrey Alekseenko authored Jan 31, 2025
  
  184806b1
- Add H5md::fileid() getter · 66a24d85
  Petter Johansson authored Jan 31, 2025 and Andrey Alekseenko committed Jan 31, 2025
  66a24d85
- Add test for H5md constructor when not compiling with HDF5 support · 0f476d4f
  Petter Johansson authored Jan 31, 2025 and Magnus Lundborg committed Jan 31, 2025
  0f476d4f
- Split H5md low level utils into separate files · f17bdc11
  Petter Johansson authored Jan 31, 2025 and Mark Abraham committed Jan 31, 2025
  f17bdc11
- ci: fix oneAPI/HIP device selection env. variable · 105a0f85
  Andrey Alekseenko authored Jan 31, 2025 and Mark Abraham committed Jan 31, 2025
  105a0f85
- Update CUDA messages and comments · 6bed63ab
  Andrey Alekseenko authored Jan 31, 2025 and Szilárd Páll committed Jan 31, 2025
  6bed63ab
- Fix and avoid bugs with energy minimization and DD · 3de25413
  Berk Hess authored Jan 30, 2025 and Paul Bauer committed Jan 31, 2025
  3de25413
- Move H5md into own submodule · 8552047e
  Petter Johansson authored Jan 31, 2025 and Magnus Lundborg committed Jan 31, 2025
  8552047e
Jan 30, 2025
- Use lowercase for all built-in CMake macros · 468d3299
  Vedran Miletić authored Jan 30, 2025 and Andrey Alekseenko committed Jan 30, 2025
  
  468d3299
- Simplify checks whether non-bondeds can run on GPUs · c3bcf6a0
  Andrey Alekseenko authored Jan 30, 2025
  c3bcf6a0
- SYCL: Add support SYCL_EXT_ONEAPI_ENQUEUE_FUNCTIONS · 960d4478
  Andrey Alekseenko authored Jan 30, 2025
  960d4478
- SYCL: codegen workaround for Ewald table lookup · 9db62634
  Szilárd Páll authored Jan 30, 2025 and Mark Abraham committed Jan 30, 2025
  9db62634
- Work around g++-13 issue with inline attributes · 01428ec2
  Berk Hess authored Jan 30, 2025
  01428ec2
Jan 29, 2025
- Add gmx_inline and use it in the nbnxm kernels · 1bc19d6b
  Szilárd Páll authored Jan 29, 2025 and Paul Bauer committed Jan 29, 2025
  1bc19d6b
- Use addressing workaround also in the SYCL AMD nbnxm kernels · f3297e3f
  Szilárd Páll authored Jan 29, 2025 and Paul Bauer committed Jan 29, 2025
  f3297e3f
Jan 28, 2025
- DPC++: Update docs/errors to use ONEAPI_DEVICE_SELECTOR · 85167213
  Andrey Alekseenko authored Jan 25, 2025
  85167213
- Remove dupicate line in gmx awh help text · 27d0736a
  Berk Hess authored Jan 28, 2025 and Andrey Alekseenko committed Jan 28, 2025
  
  27d0736a
- Add Highlights to the 2025 release notes · 56b75db5
  Magnus Lundborg authored Jan 28, 2025 and Mark Abraham committed Jan 28, 2025
  56b75db5
- Fix oneapi amd build · 0983b309
  Paul Bauer authored Jan 27, 2025 and Mark Abraham committed Jan 28, 2025
  0983b309
Jan 27, 2025
- Avoid division by zero when gridding empty domains · 4c80e069
  Berk Hess authored Jan 27, 2025 and Andrey Alekseenko committed Jan 27, 2025
  4c80e069
- docs: remove outdated known issues · b2da3d3d
  Andrey Alekseenko authored Jan 24, 2025 and Berk Hess committed Jan 27, 2025
  b2da3d3d
Jan 24, 2025
- Merge branch release-2024 into release-2025 · fd7e3cda
  Andrey Alekseenko authored Jan 24, 2025
  fd7e3cda
- Prepare branch for 2024.6 point release · 129cbee8
  Lukas Müllender authored Jan 24, 2025
  129cbee8
- Add new quote · 25bab3d2
  Paul Bauer authored Jan 24, 2025
  25bab3d2
- GROMACS 2024.5 release · 0a71641a
  Lukas Müllender authored Jan 24, 2025
  View commits for tag v2024.5 v2024.5
  0a71641a
Jan 23, 2025
- Avoid negating function types in grompp for vsites · 1eb81f76
  Berk Hess authored Jan 23, 2025
  
  1eb81f76
- Add information about HIP feature branch to GPU docs · 7e64991a
  Paul Bauer authored Jan 23, 2025 and Magnus Lundborg committed Jan 23, 2025
  
  7e64991a
- Fix comment about FPE handling on RISC-V · c40012be
  Andrey Alekseenko authored Jan 23, 2025 and Magnus Lundborg committed Jan 23, 2025
  c40012be
Jan 22, 2025
- Merge branch 'release-2025' into main · 8a2daf55
  Paul Bauer authored Jan 22, 2025
  8a2daf55
Jan 21, 2025
- Assorted minor documentation refinements · c24cf5a6
  Mark Abraham authored Jan 20, 2025 and Andrey Alekseenko committed Jan 21, 2025
  
  c24cf5a6
Jan 20, 2025
- 2025 release candidate 1 · 82044e73
  Muhammad Umair Sadiq authored Jan 20, 2025 and Magnus Lundborg committed Jan 20, 2025
  82044e73
- Fix clang-format config to use current parameter names · 3210a76a
  Andrey Alekseenko authored Jan 20, 2025 and Mark Abraham committed Jan 20, 2025
  View commits for tag v2025-rc v2025-rc
  3210a76a
- Resolve HIP performance regression in NBNxM kernels · b60a7aaa
  Paul Bauer authored Jan 20, 2025 and Mark Abraham committed Jan 20, 2025
  b60a7aaa
- Avoid UB in ArrayRefWithPadding move ctor · 84dc0b3d
  Andrey Alekseenko authored Jan 20, 2025 and Mark Abraham committed Jan 20, 2025
  84dc0b3d
- Add OpenMP parallelization for ga2la direct map clearing · 1ef48091
  Mark Abraham authored Jan 20, 2025
  1ef48091
Jan 18, 2025
- Fix gradient computation warning in NNPot · 7592c092
  Lukas Müllender authored Jan 18, 2025 and Mark Abraham committed Jan 18, 2025
  7592c092
Jan 17, 2025
- Update CITATION.cff from Zenodo · 894060ad
  Andrey Alekseenko authored Jan 17, 2025
  
  894060ad
- Refined NNPot implementation · 95d11631
  Lukas Müllender authored Jan 17, 2025 and Mark Abraham committed Jan 17, 2025
  95d11631
- Removed unused variables and extra blank lines · 71497e6e
  Mark Abraham authored Jan 17, 2025 and Lukas Müllender committed Jan 17, 2025
  
  71497e6e
- docs: Make "GPU support" part of install guide more actionable · 4689827c
  Andrey Alekseenko authored Jan 17, 2025 and Mark Abraham committed Jan 17, 2025
  
  4689827c