Commits · main · Koen Dejonghe / GROMACS

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Feb 15, 2025
- add cmake script · b6d2eac3
  Koen Dejonghe authored Feb 15, 2025
  
  b6d2eac3
Feb 14, 2025
- Renamed inpIndices and inpAtoms · 7b4ebd16
  Lukas Müllender authored Feb 14, 2025 and Andrey Alekseenko committed Feb 14, 2025
  7b4ebd16
- Resolving multiple Doxygen warnings · 1ef35721
  M-Jafarkhani authored Feb 14, 2025 and Mark Abraham committed Feb 14, 2025
  1ef35721
- Adding missing defgroups for doxygen · e95a4541
  M-Jafarkhani authored Feb 14, 2025 and Mark Abraham committed Feb 14, 2025
  e95a4541
Feb 13, 2025
- Remove unused files from share/top · 22ebfa86
  Andrey Alekseenko authored Feb 13, 2025 and Paul Bauer committed Feb 13, 2025
  22ebfa86
Feb 12, 2025
- Remove outdated CMake comment · fa7af90d
  Andrey Alekseenko authored Feb 12, 2025
  fa7af90d
- Merge release-2025 into main · 43526066
  Andrey Alekseenko authored Feb 12, 2025
  43526066
- Remove questionable quotes · 5c640f27
  Paul Bauer authored Feb 12, 2025 and Andrey Alekseenko committed Feb 12, 2025
  5c640f27
- Prepare branch for 2025.1 point release · ab283a4d
  Muhammad Umair Sadiq authored Feb 12, 2025 and Andrey Alekseenko committed Feb 12, 2025
  ab283a4d
Feb 11, 2025
- Add overload operator* for matrix-vector multiply · a8616f90
  Alexey Shvetsov authored Feb 11, 2025 and Andrey Alekseenko committed Feb 11, 2025
  a8616f90
- Remove gmx prefix from free energy kernel · 9670429f
  Berk Hess authored Feb 11, 2025 and Andrey Alekseenko committed Feb 11, 2025
  
  9670429f
Feb 10, 2025
- GROMACS 2025.0 release · 69496154
  Muhammad Umair Sadiq authored Feb 10, 2025
  View commit 69496154 2 tags
  69496154
- Disable GPU direct between PP and PME ranks for thread MPI builds · 9f2a79c8
  Paul Bauer authored Feb 10, 2025 and Berk Hess committed Feb 10, 2025
  9f2a79c8
- Merge release-2024 into release-2025 · 449e2448
  Andrey Alekseenko authored Feb 10, 2025
  449e2448
- docs: Add known issue about CUDA + tMPI + sep. PME rank · 5ac76e18
  Andrey Alekseenko authored Feb 10, 2025
  5ac76e18
- doc: Add a note about nvshmem enabled PP haloexchange support to release notes 2025 and highlights · b98c38f2
  Mahesh Doijade authored Feb 10, 2025 and Andrey Alekseenko committed Feb 10, 2025
  b98c38f2
- Require MPI 3.0 · 0d8ce2b6
  Andrey Alekseenko authored Feb 10, 2025
  0d8ce2b6
Feb 07, 2025
- Remove the "new" residues database untouched since 2002 · 8469bad5
  Andrey Alekseenko authored Feb 07, 2025
  8469bad5
- Update grace build docs · b5f17ad7
  Ania Brown authored Feb 07, 2025 and Andrey Alekseenko committed Feb 07, 2025
  b5f17ad7
- Move free energy kernel to the NBNxM module · de0714ff
  Berk Hess authored Feb 07, 2025 and Andrey Alekseenko committed Feb 07, 2025
  de0714ff
Feb 05, 2025
- CMake: Fix PTX code generation · cd6b7b14
  Andrey Alekseenko authored Feb 05, 2025
  cd6b7b14
Feb 04, 2025
- Merge release-2025 into main · beca834f
  Berk Hess authored Feb 04, 2025
  
  beca834f
- Enable update groups again with energy minimization · 738f6b87
  Berk Hess authored Feb 04, 2025
  738f6b87
- CI: Re-enable CUDA initcheck sanitizer for DomDecMpiTests · 61a59d74
  Andrey Alekseenko authored Feb 04, 2025 and Mark Abraham committed Feb 04, 2025
  61a59d74
- Plumed now configures a communicator under correct conditions · 0749b357
  Daniele authored Feb 04, 2025 and Mark Abraham committed Feb 04, 2025
  0749b357
- Add known issue about NbnxmTest and oneAPI 2024.1 · 77d8d806
  Andrey Alekseenko authored Feb 03, 2025 and Mark Abraham committed Feb 04, 2025
  77d8d806
Feb 03, 2025
- Correct cycle print for PME load balancing · 2c0ba4b4
  Berk Hess authored Feb 03, 2025
  2c0ba4b4
- Restrict inline fallback to gcc 13 · b1dbdfa2
  Szilárd Páll authored Feb 03, 2025 and Mark Abraham committed Feb 03, 2025
  b1dbdfa2
- docs: deprecated/removed functionality in 2025 · 2e9af47b
  Andrey Alekseenko authored Feb 03, 2025 and Mark Abraham committed Feb 03, 2025
  2e9af47b
Feb 01, 2025
- ci: add config with ACPP_FORCE_INSTANT_SUBMISSION · ee8a2fdd
  Andrey Alekseenko authored Feb 01, 2025 and Mark Abraham committed Feb 01, 2025
  ee8a2fdd
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