Commits · v2025.1 · Hugo MacDermott-Opeskin / GROMACS

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Mar 11, 2025
- GROMACS 2025.1 release · 9b544f7b
  Lukas Müllender authored Mar 11, 2025
  View commits for tag v2025.1 v2025.1
  9b544f7b
- Correct run time log message to recommend NEON over SVE for CPU builds with Neoverse-v2 hardware · 9702f7d0
  Ania Brown authored Mar 11, 2025 and Szilárd Páll committed Mar 11, 2025
  9702f7d0
- Respect more OpenMP library attempts to manage thread affinity · 3ad97a05
  Mark Abraham authored Mar 11, 2025 and Paul Bauer committed Mar 11, 2025
  3ad97a05
Mar 10, 2025
- Fixed cross-compile with MinGW GCC on Linux · 53a27802
  Vedran Miletić authored Mar 10, 2025
  53a27802
Mar 07, 2025
- Fix segfault in NNPot with domain decomposition · fb118fa5
  Lukas Müllender authored Mar 07, 2025 and Paul Bauer committed Mar 07, 2025
  fb118fa5
- Fix conditional for buffer pinning in shellfc · d4cc124e
  Paul Bauer authored Mar 07, 2025
  d4cc124e
Mar 06, 2025
- Fix a hang with NVSHMEM with increasing and decreasing number of communication pulses · 379308b8
  Mahesh Doijade authored Mar 06, 2025 and Andrey Alekseenko committed Mar 06, 2025
  379308b8
- Fix build with ACpp and HeFFTe · 064528b2
  Andrey Alekseenko authored Mar 06, 2025 and Szilárd Páll committed Mar 06, 2025
  064528b2
- Further relax MdrunIOTest tolerance · 2587b5e0
  Mark Abraham authored Mar 06, 2025 and Paul Bauer committed Mar 06, 2025
  2587b5e0
Mar 05, 2025
- Fix parsing of CMAP types with extra whitespace · dc8cb58a
  Vedran Miletić authored Mar 05, 2025
  dc8cb58a
Mar 04, 2025
- Fix PME-PP direct GPU communication with threadMPI · e93b776d
  Andrey Alekseenko authored Mar 05, 2025
  e93b776d
- Fix build with GMX_USE_MUPARSER=None · 9aed24c4
  Andrey Alekseenko authored Mar 04, 2025 and Mark Abraham committed Mar 04, 2025
  9aed24c4
Feb 27, 2025
- Fix typo in user message · 96cc9515
  Mark Abraham authored Feb 26, 2025 and Carsten committed Feb 27, 2025
  
  96cc9515
Feb 26, 2025
- docs: improve 2025.1 release notes · 92c77c5a
  Andrey Alekseenko authored Feb 26, 2025 and Mark Abraham committed Feb 26, 2025
  92c77c5a
Feb 24, 2025
- cmake: Don't try to use an unset variable · e9b7b250
  Andrey Alekseenko authored Feb 24, 2025 and Mark Abraham committed Feb 24, 2025
  e9b7b250
- docs: Fix formatting of free-energy=expanded option · 282b860a
  Andrey Alekseenko authored Feb 19, 2025 and Mark Abraham committed Feb 24, 2025
  282b860a
Feb 19, 2025
- Fix affine transformation force correction in density fitting module · 3be4b49b
  Petter Johansson authored Feb 19, 2025 and Mark Abraham committed Feb 19, 2025
  3be4b49b
- Fix suggested CMake option in error message · 15ef74e0
  Lukas Müllender authored Feb 19, 2025
  15ef74e0
Feb 18, 2025
- Fixes to work with MSVC features and limitations · f72c92b3
  liuyujie714 authored Feb 18, 2025 and Mark Abraham committed Feb 18, 2025
  f72c92b3
- arm_sve: silence warnings · 1cbf3082
  Gilles Gouaillardet authored Feb 14, 2025 and Andrey Alekseenko committed Feb 18, 2025
  1cbf3082
- Activating plumed do not need an extra cached variable anymore · 348b2a1c
  Daniele authored Feb 18, 2025 and Lukas Müllender committed Feb 18, 2025
  348b2a1c
Feb 17, 2025
- Always set number of threads for gmx_ga2la_t() to 1 · 68be3885
  Berk Hess authored Feb 17, 2025
  68be3885
Feb 13, 2025
- CMake: fix linking with external muParser · 8b028120
  Andrey Alekseenko authored Feb 13, 2025 and Paul Bauer committed Feb 13, 2025
  8b028120
Feb 12, 2025
- docs: Fix clang-format and clang-tidy version in dev manual · 90b90e6a
  Andrey Alekseenko authored Feb 10, 2025 and Paul Bauer committed Feb 12, 2025
  90b90e6a
- 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 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
Feb 07, 2025
- Update grace build docs · b5f17ad7
  Ania Brown authored Feb 07, 2025 and Andrey Alekseenko committed Feb 07, 2025
  b5f17ad7
Feb 05, 2025
- CMake: Fix PTX code generation · cd6b7b14
  Andrey Alekseenko authored Feb 05, 2025
  cd6b7b14
Feb 04, 2025
- 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