Commits · main · Amruthesh Thirumalaiswamy / GROMACS

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Mar 25, 2025
- imdsocket done; v2 funcs verified; v3 needs work · 3d63c814
  Amruthesh Thirumalaiswamy authored Mar 24, 2025
  
  3d63c814
Mar 16, 2025
- imd files v2 almost done; v3 needs more work; imdsocket yet to be done · 66620135
  Amruthesh Thirumalaiswamy authored Mar 16, 2025
  
  66620135
Mar 13, 2025
- imd gtests; not working, prelim · 6ae9ef01
  Amruthesh Thirumalaiswamy authored Mar 12, 2025
  
  6ae9ef01
Jan 25, 2025
- imdv3-changes init · 9e8f4e9f
  Amruthesh Thirumalaiswamy authored Jan 25, 2025
  
  9e8f4e9f
Jan 24, 2025
- Add new quote · 25bab3d2
  Paul Bauer authored Jan 24, 2025
  25bab3d2
Jan 23, 2025
- Avoid negating function types in grompp for vsites · 1eb81f76
  Berk Hess authored Jan 23, 2025
  
  1eb81f76
- 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
  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
- Remove charge group processing from grompp · fa3fd9db
  Berk Hess authored Dec 04, 2024 and Alexey Shvetsov committed Jan 16, 2025
  fa3fd9db
- 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
- Restored xstart_ member of AbstractAnalysisArrayData · 1a1a8db2
  Mark Abraham authored Jan 09, 2025 and Magnus Lundborg committed Jan 13, 2025
  1a1a8db2
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