Commits · main · Guillaume Fraux / GROMACS

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Nov 06, 2024
- Merge release-2025 into main · 9ba7f4d8
  Andrey Alekseenko authored Nov 06, 2024
  9ba7f4d8
- Make CMake only print HDF5 module search on first invocation · 1cb261a9
  Petter Johansson authored Nov 06, 2024 and Mark Abraham committed Nov 06, 2024
  1cb261a9
Nov 05, 2024
- Prepare main for 2026 release · c8b684d4
  Magnus Lundborg authored Nov 05, 2024 and Mark Abraham committed Nov 05, 2024
  c8b684d4
- Fix typos and make minor corrections in the reference-manual · 22f0c8fb
  Magnus Lundborg authored Nov 05, 2024 and Mark Abraham committed Nov 05, 2024
  22f0c8fb
- DPC++ CMake: Better target detection · 73aed7f6
  Andrey Alekseenko authored Nov 05, 2024 and Paul Bauer committed Nov 05, 2024
  73aed7f6
- Fix issues in nightly clang-tidy build · f4280084
  Mark Abraham authored Nov 05, 2024
  
  f4280084
- Merge branch release-2024 into release-2025 · 2bce5b9f
  Mark Abraham authored Nov 05, 2024
  2bce5b9f
Nov 04, 2024
- Add release notes for AMD HIP · 44f90a88
  Paul Bauer authored Nov 04, 2024 and Andrey Alekseenko committed Nov 04, 2024
  44f90a88
- Deprecate TNG · 5fbd75a1
  Magnus Lundborg authored Nov 04, 2024 and Paul Bauer committed Nov 04, 2024
  5fbd75a1
- Replace intel::reqd_sub_group_size with sycl::reqd_sub_group_size · f336292b
  Andrey Alekseenko authored Nov 04, 2024 and Paul Bauer committed Nov 04, 2024
  f336292b
- Disable HDF5 in release 2025 · 2046c6a5
  Magnus Lundborg authored Nov 04, 2024 and Mark Abraham committed Nov 04, 2024
  2046c6a5
- Set up CI for release-2025 · 0a5aa4f9
  Magnus Lundborg authored Nov 04, 2024 and Mark Abraham committed Nov 04, 2024
  
  0a5aa4f9
- Bump clang-format to version 18 · 3d2a4c1a
  Mark Abraham authored Nov 04, 2024 and Paul Bauer committed Nov 04, 2024
  3d2a4c1a
- Declare SYCL queue priorities differently · e3b27e67
  Mark Abraham authored Nov 02, 2024 and Alexey Shvetsov committed Nov 04, 2024
  e3b27e67
- Revert "Move PME GPU force receiver reallocation" · 2aed2141
  Szilárd Páll authored Nov 04, 2024 and Paul Bauer committed Nov 04, 2024
  2aed2141
Nov 02, 2024
- Fix scope guard build with nvc++ compiler · 01126280
  Paul Bauer authored Nov 01, 2024 and Mark Abraham committed Nov 02, 2024
  01126280
- Define GMX_HWLOC_VERSION to avoid colliding with HWLOC_VERSION · 2a693716
  Mark Abraham authored Nov 02, 2024
  2a693716
- H5MD step 2, Write/Read basic attributes · 9a62f9b8
  Magnus Lundborg authored Nov 02, 2024
  9a62f9b8
Nov 01, 2024
- Prepare branch for 2024.5 point release · acfe7911
  Muhammad Umair Sadiq authored Nov 01, 2024 and Andrey Alekseenko committed Nov 01, 2024
  acfe7911
Oct 31, 2024
- Add pack/unpack kernels fused with data transfers enabled via nvshmem for PP haloexchange · 615c9ed5
  Mahesh Doijade authored Oct 31, 2024 and Szilárd Páll committed Oct 31, 2024
  615c9ed5
- Convert t_nblist to C++ · 62bb0630
  Berk Hess authored Oct 31, 2024 and Mark Abraham committed Oct 31, 2024
  62bb0630
- options: Better diagnostic for invalid enum value · 9bd82126
  Andrey Alekseenko authored Oct 31, 2024
  9bd82126
- Fix compiler reporting in gmx -version · 318cff77
  Andrey Alekseenko authored Oct 31, 2024
  318cff77
- GROMACS 2024.4 release · 55f3a10f
  Muhammad Umair Sadiq authored Oct 31, 2024 and Magnus Lundborg committed Oct 31, 2024
  55f3a10f
- Suppress warnings in MPI builds · 981eae76
  Mark Abraham authored Oct 31, 2024 and Paul Bauer committed Oct 31, 2024
  981eae76
- Fix typos and make minor corrections to the Developer guide · 0e6cd50f
  Magnus Lundborg authored Oct 31, 2024 and Mark Abraham committed Oct 31, 2024
  0e6cd50f
- Add external scope guard header to handle objects going out of scope · c42f5682
  Petter Johansson authored Oct 31, 2024 and Magnus Lundborg committed Oct 31, 2024
  
  c42f5682
- Use C++17 allocator trait is_always_equal with our allocation policies · 76c66271
  Mark Abraham authored Oct 31, 2024 and Paul Bauer committed Oct 31, 2024
  76c66271
Oct 30, 2024
- Add effect of perturbed masses to foreign Hamiltonian differences · 9b7f7ae6
  Berk Hess authored Oct 30, 2024 and Paul Bauer committed Oct 30, 2024
  9b7f7ae6
- groio: Speed-up parsing a bit · e63e2871
  Andrey Alekseenko authored Oct 30, 2024
  e63e2871
- Avoid zero invMass in Verlet buffer estimation · 1f9d025d
  Berk Hess authored Oct 30, 2024 and Andrey Alekseenko committed Oct 30, 2024
  1f9d025d
- Extract np_dlb from gmx_domdec_comm_dim_t · f1b8a04d
  Berk Hess authored Oct 30, 2024 and Andrey Alekseenko committed Oct 30, 2024
  f1b8a04d
- Enable nvcc flags checks for Windows · d123a126
  Hubert Santuz authored Oct 30, 2024 and Magnus Lundborg committed Oct 30, 2024
  d123a126
- Use correct counts for NBNxM FEP buffer reduction flagging · 708d38f9
  Berk Hess authored Oct 30, 2024 and Mark Abraham committed Oct 30, 2024
  708d38f9
- Assorted SYCL improvements · 23a4afe7
  Andrey Alekseenko authored Oct 30, 2024 and Mark Abraham committed Oct 30, 2024
  23a4afe7
- Symmetric alloc of buffers involved in PP haloex and signalling objs · 947c2abe
  Mahesh Doijade authored Oct 30, 2024 and Mark Abraham committed Oct 30, 2024
  947c2abe
Oct 29, 2024
- Fixed physicalvalidationtests/ens_argon_md_verlet_pme_vr_pr · 6a110efe
  Vedran Miletić authored Oct 29, 2024
  6a110efe
- Make naming consistent for HIP kernel choice based on register pool size · e106fce7
  Paul Bauer authored Oct 29, 2024
  e106fce7
- Disable CMake's support for C++20 modules · 622e5bf3
  Vedran Miletić authored Oct 29, 2024 and Andrey Alekseenko committed Oct 29, 2024
  622e5bf3
- Add a section on declaring variables with `auto` to the dev-guide · 6d2046bb
  Magnus Lundborg authored Oct 29, 2024 and Paul Bauer committed Oct 29, 2024
  6d2046bb