Commits · main · Stoorx Osipov / GROMACS

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Jun 04, 2025
- Handle 1x1 kernels more consistently · 8a52f59f
  Andrey Alekseenko authored Jun 04, 2025 and Berk Hess committed Jun 04, 2025
  8a52f59f
Jun 03, 2025
- Close checkpoint file also on fast return path · 16787e9e
  Mark Abraham authored Jun 03, 2025
  16787e9e
- Refactor CPU kernel selection logic · ae73463b
  Andrey Alekseenko authored Jun 03, 2025 and Mark Abraham committed Jun 03, 2025
  ae73463b
- Make unusable `-nstlist` value a fatal error · 9d6cc4c7
  Andrey Alekseenko authored Jun 03, 2025
  9d6cc4c7
- Mark FFT MPI test as slow test · 728ca9cf
  Paul Bauer authored Jun 03, 2025 and Mark Abraham committed Jun 03, 2025
  
  728ca9cf
Jun 02, 2025
- SYCL: Refactor makeQueuePropertyList · 64bd9df2
  Andrey Alekseenko authored Jun 02, 2025
  64bd9df2
- Hide implementation details with checkpoint I/O · b233eeb6
  Mark Abraham authored Jun 02, 2025 and Paul Bauer committed Jun 02, 2025
  b233eeb6
May 30, 2025
- Test that gmx select handles atoms with `'` in name · c3aa22b2
  Andrey Alekseenko authored May 30, 2025
  c3aa22b2
May 29, 2025
- Fixed MVSC and MinGW builds · 52324360
  Vedran Miletić authored May 28, 2025 and Andrey Alekseenko committed May 29, 2025
  52324360
May 28, 2025
- Fixed linking of threadMPI tests to libpthread on FreeBSD · 9b6c6300
  Vedran Miletić authored May 28, 2025 and Andrey Alekseenko committed May 29, 2025
  
  9b6c6300
- Add definitions for shared GPU kernel types · cd21cd8d
  Paul Bauer authored May 28, 2025
  cd21cd8d
- Remove inclusion of h5md in its sub-modules · 91795447
  YANG Zhang authored May 28, 2025 and Petter Johansson committed May 28, 2025
  91795447
- Remove per-object locking from t_fileio · bdb44ba5
  Mark Abraham authored May 22, 2025 and Paul Bauer committed May 28, 2025
  bdb44ba5
- Add more tests for operations on checkpoint files · d4928261
  Mark Abraham authored May 28, 2025 and Andrey Alekseenko committed May 28, 2025
  d4928261
- Fix running threadMPI tests with crosscompiling emulator · 06f52ea1
  Andrey Alekseenko authored May 28, 2025 and Paul Bauer committed May 28, 2025
  06f52ea1
- Fix formatting of "Known issues" in gmx chi and gmx order · 0f780b0d
  Andrey Alekseenko authored May 28, 2025 and Paul Bauer committed May 28, 2025
  
  0f780b0d
May 27, 2025
- Silence a warning from FFTPack when using Clang 19+ · cccddc2a
  Andrey Alekseenko authored May 27, 2025 and Paul Bauer committed May 27, 2025
  cccddc2a
- Let t_trxstatus store the type of its file · 9c10408f
  Mark Abraham authored May 27, 2025 and Berk Hess committed May 27, 2025
  9c10408f
May 26, 2025
- Encapsulate NBNxM cell iterator in ThreadedCellIndexer · 986d89ad
  Berk Hess authored Mar 04, 2025 and Paul Bauer committed May 26, 2025
  
  986d89ad
- Add shared GPU math methods · 5df18aec
  Paul Bauer authored May 26, 2025
  5df18aec
- Add wrapper macros for device attribute to all backends · 51037572
  Paul Bauer authored Apr 14, 2025
  51037572
May 22, 2025
- Clean up pme_gather · fa5660ec
  Berk Hess authored May 22, 2025 and Paul Bauer committed May 22, 2025
  
  fa5660ec
- Gather interaction_const_t members into sub-structs · 0e52bd60
  Berk Hess authored May 22, 2025 and Paul Bauer committed May 22, 2025
  0e52bd60
- Enable HeFFTe backend for HIP rocfft · 9bb05735
  Paul Bauer authored May 22, 2025
  9bb05735
May 21, 2025
- Include windows.h in threadMPI tests · b45d23e1
  Vedran Miletić authored May 21, 2025 and Paul Bauer committed May 21, 2025
  b45d23e1
- Change const parameters of NBNxM kernels to references · 78d10abb
  Berk Hess authored May 21, 2025 and Paul Bauer committed May 21, 2025
  78d10abb
- Fix issue with HIP teardown and HIP aware MPI · 3cdcf248
  Paul Bauer authored May 21, 2025
  3cdcf248
- Separate initial behaviours related to log file · 8c054383
  Mark Abraham authored May 21, 2025 and Andrey Alekseenko committed May 21, 2025
  8c054383
May 20, 2025
- Add IMPI to oneapi images and bump to 2025.0 and 2025.1 · 4d8d7fd9
  Mark Abraham authored May 20, 2025
  4d8d7fd9
- Update parameters in h5md_read.h to be consistent with h5md_write.h · 154f2b92
  Petter Johansson authored May 20, 2025 and Mark Abraham committed May 20, 2025
  154f2b92
- Remove fine-grained locking around XDR I/O · cefa450b
  Mark Abraham authored May 16, 2025
  cefa450b
- Add hostname output to gitlab-runner builds · be7c74d8
  Erik Lindahl authored May 20, 2025 and Andrey Alekseenko committed May 20, 2025
  be7c74d8
- Add unit tests for more analysis tools · b2c478ea
  Petter Johansson authored May 20, 2025 and Paul Bauer committed May 20, 2025
  b2c478ea
May 19, 2025
- Change canEmbedBuffers to constexpr · aa55fd33
  Paul Bauer authored May 14, 2025
  aa55fd33
- H5md: Write primitives to data sets · 343e4968
  Petter Johansson authored May 19, 2025 and Mark Abraham committed May 19, 2025
  343e4968
- Fixed MVSC and MinGW builds · 91d5ab79
  Vedran Miletić authored May 19, 2025 and Mark Abraham committed May 19, 2025
  91d5ab79
- Fix separate PME rank with multiple PP ranks with thread-MPI · bc7ff337
  Mark Abraham authored May 19, 2025 and Andrey Alekseenko committed May 19, 2025
  bc7ff337
- Show GoogleTest skip messages also with library MPI · b2c5c12d
  Mark Abraham authored Mar 17, 2025
  b2c5c12d
May 18, 2025
- Add extra tests for pdb2gmx handling of cyclic peptides · bfab4c82
  Mark Abraham authored May 18, 2025 and Andrey Alekseenko committed May 19, 2025
  bfab4c82
May 16, 2025
- Change position restraint COM buffers to be per thread · 6ea4e95e
  Berk Hess authored Apr 25, 2025
  6ea4e95e