Commits · main · Rohit Goswami / GROMACS

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Sep 15, 2025
- 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 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
- 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- Remove outdated comment on CG and constraints in manual · f063b114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
- Unified GPU bonded kernels · ffc52b0c
  Paul Bauer authored Sep 01, 2025
  ffc52b0c
- Reduce DD halo with direct communication and update groups · 72fbbce2
  Berk Hess authored Sep 01, 2025
  72fbbce2
- Fix empty domains with separate PME-on-GPU ranks · c0757d71
  Mark Abraham authored Sep 01, 2025 and Paul Bauer committed Sep 01, 2025
  c0757d71
Aug 29, 2025
- Prepare branch for 2025.4 point release · b0541dba
  Muhammad Umair Sadiq authored Aug 29, 2025
  b0541dba
- GROMACS 2025.3 release · 820db9e4
  Muhammad Umair Sadiq authored Aug 29, 2025
  View commits for tag v2025.3 v2025.3
  820db9e4
- Add missing header · 26bfca10
  Andrey Alekseenko authored Aug 29, 2025
  
  26bfca10
- Finish renaming hipSYCL to AdaptiveCpp · 3937faf1
  Andrey Alekseenko authored Aug 29, 2025
  3937faf1
Aug 28, 2025
- CI: Remove misleading comments · 345d6b0c
  Andrey Alekseenko authored Aug 28, 2025
  345d6b0c
- Use workload flags for F clearing on NS steps · 3c50a280
  Andrey Alekseenko authored Aug 28, 2025 and Mark Abraham committed Aug 28, 2025
  3c50a280
- Avoid FPE in calc_verletbuf debug print · ea09e4bd
  Berk Hess authored Aug 28, 2025 and Andrey Alekseenko committed Aug 28, 2025
  
  ea09e4bd
- Log reasons why modular simulator cannot be used · 005c22bb
  Mark Abraham authored Aug 28, 2025
  005c22bb
- Remove rank member from gmx_domdec_t · b45f47da
  Berk Hess authored Aug 28, 2025 and Mark Abraham committed Aug 28, 2025
  b45f47da
Aug 27, 2025
- Use MessageStringCollector in modular simulator compatibility checking · a1f768ee
  Mark Abraham authored Aug 27, 2025 and Paul Bauer committed Aug 27, 2025
  a1f768ee
- Make pme atom block selection run time · e1cfc953
  Paul Bauer authored Aug 27, 2025 and Andrey Alekseenko committed Aug 27, 2025
  e1cfc953
- Remove old review helpers · e859c946
  Andrey Alekseenko authored Aug 27, 2025
  e859c946
- Merge release-2025 into main · f20c465e
  Andrey Alekseenko authored Aug 27, 2025
  f20c465e
- Improve PME tuning documentation · e06846cb
  Mark Abraham authored Aug 27, 2025
  e06846cb
- Rename to use senderIndex in PME-PP GPU communication · 51a7c403
  Mark Abraham authored Mar 20, 2025
  51a7c403
- Throw when user required impossible modular simulator simulation · 3dbb490c
  Mark Abraham authored Aug 27, 2025 and Berk Hess committed Aug 27, 2025
  3dbb490c
Aug 26, 2025
- Declare gmxapi option before its first use · 98ec9936
  Mark Abraham authored Aug 26, 2025 and Paul Bauer committed Aug 26, 2025
  98ec9936