Commits · v2025-rc · GROMACS / GROMACS

Browse files

Jan 20, 2025
- 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
- Fix CUDA sanitizer check for NNPot tests · e073ea5c
  Lukas Müllender authored Jan 17, 2025 and Mark Abraham committed Jan 17, 2025
  e073ea5c
Jan 16, 2025
- Fixed checking for dlopen on FreeBSD · 463aec0b
  Vedran Miletić authored Jan 15, 2025
  463aec0b
- Add CI test for PLUMED · e3ecb122
  Daniele authored Jan 16, 2025 and Mark Abraham committed Jan 16, 2025
  e3ecb122
- ci: Add Visual Studio 2022 + OpenMP build · e4d238df
  Andrey Alekseenko authored Jan 16, 2025 and Mark Abraham committed Jan 16, 2025
  e4d238df
Jan 15, 2025
- Small fixes for Colvars library code · 4e32d507
  Giacomo Fiorin authored Jan 15, 2025 and Andrey Alekseenko committed Jan 15, 2025
  4e32d507
- Added printing of interaction lines in error messages · b0237f0e
  Vedran Miletić authored Dec 23, 2024 and Magnus Lundborg committed Jan 15, 2025
  b0237f0e
Jan 14, 2025
- Rename oneMKL interface library to oneMath · 1fae623d
  Andrey Alekseenko authored Jan 14, 2025 and Paul Bauer committed Jan 14, 2025
  1fae623d
- ACpp CMake: Disable deprecation warnings with ACpp 24.06+ · 88862ba8
  Andrey Alekseenko authored Jan 14, 2025
  
  88862ba8
- Add CI support for Libtorch · c1abeae1
  Lukas Müllender authored Jan 14, 2025
  c1abeae1
- Fix DPC++ compiler flag check · f5e3440c
  Andrey Alekseenko authored Jan 14, 2025 and Mark Abraham committed Jan 14, 2025
  f5e3440c
- Ensure rocfft plan data is only moved and not copied · 15318a55
  Paul Bauer authored Jan 14, 2025 and Andrey Alekseenko committed Jan 14, 2025
  15318a55
- Check Libtorch ABI version · b62f26d8
  Lukas Müllender authored Jan 14, 2025 and Mark Abraham committed Jan 14, 2025
  b62f26d8
- ci: Use -j1 for building tests in CP2K 9.1 job · 929cab2f
  Andrey Alekseenko authored Jan 13, 2025
  929cab2f
- ci: remove duplicated YaML key · b7c61840
  Andrey Alekseenko authored Jan 14, 2025 and Paul Bauer committed Jan 14, 2025
  b7c61840
- Forcefully set CMake variable GMX_USE_HDF5 to OFF · e07d5c68
  Vedran Miletić authored Jan 14, 2025
  e07d5c68
Jan 13, 2025
- Allow vectorization of the NBNxM reference kernel · c6908b23
  Berk Hess authored Jan 13, 2025 and Andrey Alekseenko committed Jan 13, 2025
  c6908b23
- Fix energy output for NNPot module · 152bde36
  Lukas Müllender authored Jan 13, 2025
  152bde36
Jan 12, 2025
- Ensure correct exclusion count with perturbed atoms · e66ed3ab
  Berk Hess authored Jan 12, 2025 and Andrey Alekseenko committed Jan 12, 2025
  e66ed3ab
Jan 10, 2025
- Only emit NBNxM non-SIMD warning on X86 and ARM · 22ac2e6c
  Berk Hess authored Jan 10, 2025 and Andrey Alekseenko committed Jan 10, 2025
  
  22ac2e6c
Jan 09, 2025
- Update SYCL install guide · d728bc57
  Andrey Alekseenko authored Jan 09, 2025
  d728bc57
- Remove duplicate call to gmx_omp_nthreads_get · e7c3de0b
  Andrey Alekseenko authored Jan 09, 2025 and Paul Bauer committed Jan 09, 2025
  
  e7c3de0b
- Make GPU direct communication default · af183b80
  Paul Bauer authored Jan 09, 2025 and Szilárd Páll committed Jan 09, 2025
  af183b80
- Fix NNPot model checks during preprocessing · 54b5000e
  Lukas Müllender authored Jan 09, 2025 and Magnus Lundborg committed Jan 09, 2025
  54b5000e
- Avoid launch bounds PTX error for new NVIDIA RTX Blackwell GPUs · fdfa9a11
  Alan Gray authored Jan 09, 2025 and Magnus Lundborg committed Jan 09, 2025
  
  fdfa9a11
- Fix wrong results with AMD HIP and wave32 on wave64 device · 54d0000f
  Paul Bauer authored Jan 09, 2025 and Mark Abraham committed Jan 09, 2025
  54d0000f
Jan 07, 2025
- Handle incorrect grompp intermolecular_interactions input · ce327705
  Berk Hess authored Jan 07, 2025 and Andrey Alekseenko committed Jan 07, 2025
  ce327705
Jan 05, 2025
- Merge release-2024 into release-2025 · 35c817c6
  Berk Hess authored Jan 05, 2025
  
  35c817c6
Jan 03, 2025
- Correctly account for frozen atoms in T-coupling groups · e757920f
  Berk Hess authored Jan 03, 2025 and Mark Abraham committed Jan 03, 2025
  e757920f
Jan 02, 2025
- Hide GTEST_HAS_ABSL from CMake UI · 8bf6372a
  Andrey Alekseenko authored Jan 02, 2025
  
  8bf6372a
Dec 23, 2024
- Update cmake min version to top level one for external · 6d3de1cc
  Alexey Shvetsov authored Dec 23, 2024 and Andrey Alekseenko committed Dec 23, 2024
  6d3de1cc
Dec 21, 2024
- Merge branch release-2024 into release-2025 · 843f08be
  Mark Abraham authored Dec 21, 2024
  
  843f08be