Commits · main · Evelyn Mitchell / GROMACS

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Jul 02, 2024
- GMX DSSP: Add DSSP v.2 supporting mode · 55dc97a6
  Sergey Gorelov authored Jul 02, 2024 and Magnus Lundborg committed Jul 02, 2024
  55dc97a6
- Add FFT infrastructure for HIP · eae14f9a
  Paul Bauer authored Jul 02, 2024 and Mark Abraham committed Jul 02, 2024
  eae14f9a
Jul 01, 2024
- Improve handling of FE init-lambda · 314d67fc
  Berk Hess authored Jul 01, 2024 and Magnus Lundborg committed Jul 01, 2024
  314d67fc
Jun 28, 2024
- Change struct gpu_plist to class GpuPairList · f0930c0e
  Paul Bauer authored Jun 28, 2024 and Mark Abraham committed Jun 28, 2024
  f0930c0e
- Add omp parallelisation to atom group index step · 98c12c8b
  Ania Brown authored Jun 28, 2024 and Berk Hess committed Jun 28, 2024
  98c12c8b
- Add a link to CHARMM force field download in pdb2gmx and x2top. · 761be98a
  Magnus Lundborg authored Jun 28, 2024 and Mark Abraham committed Jun 28, 2024
  761be98a
Jun 27, 2024
- amber*.ff rtp consistency clean-ups · 3a5f8210
  Vedran Miletić authored Jun 27, 2024 and Magnus Lundborg committed Jun 27, 2024
  3a5f8210
Jun 26, 2024
- Use std::any_of in tpi.cpp · 474b4be8
  Berk Hess authored Jun 25, 2024
  474b4be8
- SYCL: Optimizations to nbnxm kernel for Nvidia - unroll and &&->* · ebeccd28
  HJA Bird authored Jun 26, 2024 and Magnus Lundborg committed Jun 26, 2024
  ebeccd28
Jun 25, 2024
- Add TestParticleInsertion class · 2774fb50
  Berk Hess authored Jun 25, 2024
  2774fb50
- CI: Enable direct GPU comms for a job testing them · c5093e6f
  Andrey Alekseenko authored Jun 25, 2024 and Paul Bauer committed Jun 25, 2024
  c5093e6f
Jun 24, 2024
- Deprecate MTTK pressure coupling · 7f3625f1
  Berk Hess authored Jun 17, 2024 and Paul Bauer committed Jun 24, 2024
  7f3625f1
- Add matrix matrix multiplication for Matrix3x3 · 9dd4307e
  Alexey Shvetsov authored Jun 24, 2024 and Paul Bauer committed Jun 24, 2024
  9dd4307e
- Add doi to please_cite output · 2ac94f7e
  Alexey Shvetsov authored Jun 24, 2024 and Paul Bauer committed Jun 24, 2024
  2ac94f7e
- Fixed RPC XDR compilation errors on Mac and Windows · 8a3cc40e
  Magnus Lundborg authored Jun 24, 2024 and Berk Hess committed Jun 24, 2024
  8a3cc40e
Jun 20, 2024
- Replace pointers by ArrayRef in dd_gatherv() · 0018eb61
  Berk Hess authored Nov 15, 2023
  
  0018eb61
- Fix clang tidy build · 216b90d4
  Paul Bauer authored Jun 20, 2024 and Andrey Alekseenko committed Jun 20, 2024
  216b90d4
- Use RPC XDR as external library, based on a recent official version. · 1f4a152a
  Magnus Lundborg authored Jun 20, 2024 and Mark Abraham committed Jun 20, 2024
  1f4a152a
Jun 19, 2024
- Add hip version information to gmx --version output · 7846e617
  Paul Bauer authored Jun 19, 2024
  7846e617
Jun 18, 2024
- Minor cleanup in nbnxn_make_pairlist_part() · 51e7c08b
  Berk Hess authored Jun 18, 2024 and Magnus Lundborg committed Jun 18, 2024
  
  51e7c08b
- SYCL: Simplify includes · cb742fb0
  Andrey Alekseenko authored Jun 18, 2024 and Magnus Lundborg committed Jun 18, 2024
  cb742fb0
Jun 16, 2024
- SYCL GPU Pairlist sorting · b3fb7f7a
  Andrey Alekseenko authored Jun 16, 2024
  b3fb7f7a
Jun 14, 2024
- Add basic device detection when using HIP · 602a366a
  Paul Bauer authored Jun 14, 2024 and Mark Abraham committed Jun 14, 2024
  602a366a
Jun 13, 2024
- Clean up gmx grompp · b88f907d
  Mark Abraham authored Jun 03, 2024 and Andrey Alekseenko committed Jun 13, 2024
  b88f907d
- Change logic of gmx anaeig · 5b7dde81
  Mark Abraham authored Jun 04, 2024 and Magnus Lundborg committed Jun 13, 2024
  5b7dde81
Jun 12, 2024
- Clean up logic of gmx xpm2ps · 37f85b43
  Mark Abraham authored May 19, 2024
  37f85b43
- Made developer build a bit more useful · 66cb22e4
  Vedran Miletić authored May 21, 2024 and Paul Bauer committed Jun 12, 2024
  66cb22e4
- Merge branch release-2024 into main · 9e0dc8b8
  Paul Bauer authored Jun 12, 2024
  9e0dc8b8
- Change Gitlab CI to use new GPU config Gitlab-runners · 81b46c78
  Erik Lindahl authored Jun 12, 2024 and Mark Abraham committed Jun 12, 2024
  81b46c78
May 22, 2024
- Allowed overriding of CXX_STANDARD · e0c89b35
  Vedran Miletić authored May 21, 2024 and Andrey Alekseenko committed May 22, 2024
  e0c89b35
- Move NBNxM TestSystem to its own files · 75fbe2e5
  Berk Hess authored May 22, 2024 and Magnus Lundborg committed May 22, 2024
  75fbe2e5
- Make HostAllocationPolicy more flexible · 364f67f5
  Mark Abraham authored Apr 05, 2024
  364f67f5
- tune_pme: fix MPI/GPU detection · 1820ba9a
  Gilles Gouaillardet authored May 22, 2024 and Szilárd Páll committed May 22, 2024
  1820ba9a
May 21, 2024
- Documented UBSAN build · 8c7dff38
  Vedran Miletić authored Mar 06, 2024
  
  8c7dff38
- Fix running gpu tests when no GPU present · d408a235
  Paul Bauer authored May 21, 2024 and Andrey Alekseenko committed May 21, 2024
  d408a235
- Correct naming and docs of NBNxM kernel test input · d3d77ce1
  Berk Hess authored May 21, 2024 and Andrey Alekseenko committed May 21, 2024
  d3d77ce1
May 20, 2024
- Merge release-2024 into main · 4bf9b456
  Andrey Alekseenko authored May 20, 2024
  4bf9b456
May 16, 2024
- Cherrypick of !4295: Fix convert-tpr segfault when no velocities [...] · 46ce888a
  Eliane Briand authored May 16, 2024 and Magnus Lundborg committed May 16, 2024
  46ce888a
May 15, 2024
- Avoid static analyzer warning · 59b79e4d
  Mark Abraham authored May 13, 2024
  
  59b79e4d
- Fix some MSVC warnings · 8c425dc7
  Mark Abraham authored May 03, 2024
  
  8c425dc7