Commits · main · Danila Iakovlev / GROMACS

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Sep 27, 2025
- Fix freeDeviceBuffer for CUDA, HIP, and OpenCL · 347ad68e
  Mark Abraham authored Sep 27, 2025 and Andrey Alekseenko committed Sep 27, 2025
  347ad68e
Sep 26, 2025
- Merge release-2025 into main · f979d73c
  Berk Hess authored Sep 26, 2025
  
  f979d73c
- Avoid concatenation of numbers in expanded RE output · cddc5f54
  Berk Hess authored Sep 26, 2025
  cddc5f54
Sep 25, 2025
- Set minimum steps per tau_p to 25 for C-rescale · 1df34cc6
  Berk Hess authored Sep 25, 2025 and Paul Bauer committed Sep 25, 2025
  1df34cc6
- Rearrange performance guide · 8701f03c
  Berk Hess authored Sep 25, 2025 and Paul Bauer committed Sep 25, 2025
  8701f03c
- Clarify and assert cluster sizes in NBNxM SIMD kernel · dde919e1
  Berk Hess authored Aug 19, 2025 and Andrey Alekseenko committed Sep 25, 2025
  dde919e1
Sep 24, 2025
- Fix MSVC issue with GPU build · 404db587
  Dmitry Morozov authored Sep 24, 2025 and Andrey Alekseenko committed Sep 24, 2025
  404db587
- Fix HIP build with gcc-15 · d612524f
  Paul Bauer authored Sep 24, 2025
  d612524f
Sep 23, 2025
- Set minimum steps per tau_p to 200 for Parrinello-Rahman · 9e1c8263
  Berk Hess authored Sep 23, 2025 and Paul Bauer committed Sep 23, 2025
  9e1c8263
Sep 22, 2025
- Remove obsolete H5md data set headers · 74e8183b
  Petter Johansson authored Sep 22, 2025 and Andrey Alekseenko committed Sep 22, 2025
  74e8183b
- Make PME grids reallocatable · b2ba2145
  Berk Hess authored Sep 22, 2025 and Paul Bauer committed Sep 22, 2025
  b2ba2145
Sep 17, 2025
- Fix newline print with mdrun -v and lib-MPI · 14f3421e
  Berk Hess authored Sep 17, 2025
  
  14f3421e
Sep 16, 2025
- Add style guidelines for gmx:: and std:: namespace prefixes · 95614295
  Petter Johansson authored Sep 16, 2025 and Berk Hess committed Sep 16, 2025
  95614295
- Apply change to analytic nbnxm kernel also for gfx950 · 15c9ec94
  Paul Bauer authored Sep 16, 2025
  15c9ec94
- Only select cells in range with direct halo comms for CPU · 40069f09
  Berk Hess authored Sep 16, 2025 and Szilárd Páll committed Sep 16, 2025
  40069f09
Sep 15, 2025
- Correct direct halo communication with multiple pulses · 8a9f34cd
  Berk Hess authored Sep 15, 2025 and Paul Bauer committed Sep 15, 2025
  8a9f34cd
- H5MD: Added the support of string data type for normal and frame dataset builder · f4df5068
  YANG Zhang authored Sep 15, 2025 and Mark Abraham committed Sep 15, 2025
  f4df5068
- Fix unused-variable warning in h5md_framedataset.cpp · 1e492c61
  Petter Johansson authored Sep 15, 2025
  1e492c61
- Fix H5mdFrameDataSet::numFrames() docstring · eaa82ebd
  Petter Johansson authored Sep 15, 2025 and Paul Bauer committed Sep 15, 2025
  eaa82ebd
Sep 12, 2025
- H5md: Add H5mdFrameDataSet class · 9e7743ed
  Petter Johansson authored Sep 12, 2025
  
  9e7743ed
Sep 11, 2025
- Fix nullptr access with PME tuning and PME ranks · bdce0e7e
  Berk Hess authored Sep 11, 2025 and Szilárd Páll committed Sep 11, 2025
  bdce0e7e
- Tidy up threadaffinity.cpp · abf3f671
  Andrey Alekseenko authored Sep 11, 2025 and Berk Hess committed Sep 11, 2025
  abf3f671
Sep 10, 2025
- Adjust conditional for ROCm unsupported device workaround · 48f2bac3
  Paul Bauer authored Sep 10, 2025
  48f2bac3
Sep 09, 2025
- Use optional in computing multi-body cutoffs · 41c471ec
  Mark Abraham authored Sep 09, 2025
  41c471ec
- Clean up vsite-cleaning preprocessing code · 16a65dce
  Mark Abraham authored Sep 09, 2025
  16a65dce
- Fix typo in release note · 87d92538
  Berk Hess authored Sep 09, 2025
  
  87d92538
- Use std::optional in bonded-table handling · 988fc376
  Mark Abraham authored Sep 09, 2025
  988fc376
- Merge release-2025 into main · e19b18e4
  Berk Hess authored Sep 09, 2025
  
  e19b18e4
Sep 08, 2025
- Fix MPI receive size in direct halo setup · 1c332802
  Berk Hess authored Sep 08, 2025
  1c332802
Sep 05, 2025
- Change topology preprocessing tests to check the log · 2d1643fe
  Lukas Müllender authored Sep 05, 2025
  2d1643fe
- Modernize multisim.cpp · b75d1bf1
  Berk Hess authored Sep 05, 2025
  b75d1bf1
Sep 04, 2025
- Document developer guideline to use ``gmx::ArrayRef`` · f326d8ca
  Mark Abraham authored Sep 04, 2025
  
  f326d8ca
- Merge release-2025 into main · b0076cbf
  Andrey Alekseenko authored Sep 04, 2025
  b0076cbf
- Backport bugfixes for Colvars library onto GROMACS 2025 release · c8c72d6f
  Giacomo Fiorin authored Sep 04, 2025
  c8c72d6f
- Remove outdated comment on CG and constraints in manual · f063b114
  Berk Hess authored Sep 04, 2025
  f063b114
- DSSP: change legend · 18bbae4f
  Sergey Gorelov authored Sep 04, 2025
  18bbae4f
Sep 03, 2025
- Move logging of topology modifications · 72eab00d
  Lukas Müllender authored Sep 03, 2025 and Mark Abraham committed Sep 03, 2025
  72eab00d
- Limit CI parallelism to one for tests using AMD cards · 1778b3b8
  Paul Bauer authored Sep 03, 2025 and Andrey Alekseenko committed Sep 03, 2025
  
  1778b3b8
Sep 02, 2025
- Rework QMMMTopologyPreprocessor to ease extraction · a3a98a61
  Lukas Müllender authored Sep 02, 2025
  a3a98a61
Sep 01, 2025
- Pass cmake compiler to fftw3 configure command · 7912cbc6
  Brian Andrews authored Sep 01, 2025 and Andrey Alekseenko committed Sep 01, 2025
  7912cbc6