Commits · main · M-Jafarkhani / GROMACS

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Feb 07, 2025
- Remove the "new" residues database untouched since 2002 · 8469bad5
  Andrey Alekseenko authored Feb 07, 2025
  8469bad5
- Move free energy kernel to the NBNxM module · de0714ff
  Berk Hess authored Feb 07, 2025 and Andrey Alekseenko committed Feb 07, 2025
  de0714ff
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
- 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