Commits · v2021.4 · Brian Andrews / GROMACS

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Nov 04, 2021
- GROMACS 2021.4 release · 8a43d865
  Sebastian Wingbermühle authored Nov 04, 2021
  
  View commits for tag v2021.4 v2021.4
  8a43d865
- Fix copyright in nblib CMake file · 97a73534
  Joe Jordan authored Nov 04, 2021
  
  97a73534
- Install necessary nblib headers · f6ba2b3c
  Joe Jordan authored Nov 04, 2021 and Magnus Lundborg committed Nov 04, 2021
  f6ba2b3c
Nov 03, 2021
- Allow checkpoint recovery. · 1af2acf7
  M. Eric Irrgang authored Nov 03, 2021
  1af2acf7
- Replace gamma_distribution to fix FP exceptions · 789f6b1a
  Erik Lindahl authored Nov 03, 2021 and Artem Zhmurov committed Nov 03, 2021
  
  789f6b1a
- Made mdrun work without MPI · 8355b44d
  Berk Hess authored Nov 03, 2021 and Mark Abraham committed Nov 03, 2021
  
  8355b44d
- Handle failure to initialize std::random_device · 1ca44a96
  Andrey Alekseenko authored Nov 02, 2021 and Artem Zhmurov committed Nov 03, 2021
  1ca44a96
Nov 02, 2021
- Raise error when setting PBC with no box · 4c53fd81
  Andrey Alekseenko authored Nov 02, 2021 and Mark Abraham committed Nov 02, 2021
  
  4c53fd81
- Fix clang-format · 28467c09
  Mark Abraham authored Nov 02, 2021
  
  28467c09
Nov 01, 2021
- Avoid log(0) when calculating AWH PMF · d1813a2e
  Magnus Lundborg authored Nov 01, 2021 and Mark Abraham committed Nov 01, 2021
  
  d1813a2e
Oct 30, 2021
- Fix selections of static groups with repeated indices · 004b8008
  Mark Abraham authored Sep 15, 2021 and Artem Zhmurov committed Oct 30, 2021
  004b8008
Oct 29, 2021
- Added bonded atom types to reference manual · 05de2bcb
  Berk Hess authored Oct 29, 2021 and Mark Abraham committed Oct 29, 2021
  
  05de2bcb
Oct 28, 2021
- Clarify text about support lifetimes · f87f3720
  Mark Abraham authored Oct 28, 2021
  
  f87f3720
Oct 26, 2021
- Improve stability of ContinuationIsExact tests · 62ada4e1
  Andrey Alekseenko authored Oct 13, 2021
  62ada4e1
- Update docs related to xtc reading · 3d0048c1
  Mark Abraham authored Oct 26, 2021
  3d0048c1
Oct 22, 2021
- Fix CMAKE_PREFIX_PATH provided by toolchain case · 5b5641a1
  Roland Schulz authored Oct 22, 2021 and Joe Jordan committed Oct 22, 2021
  
  5b5641a1
- Fix convert-tpr segfaulting when no index file provided · a112cb69
  Eliane Briand authored Oct 22, 2021 and Joe Jordan committed Oct 22, 2021
  
  a112cb69
Oct 21, 2021
- Use correct level of heading in release note · 846f8f7a
  Artem Zhmurov authored Oct 21, 2021
  846f8f7a
- Add missing synchronizations to CUDA version of LINCS · 7ff2ce5f
  Artem Zhmurov authored Oct 21, 2021
  7ff2ce5f
Oct 20, 2021
- On systems without python3 available, we would add an -UNCHECKED suffix · 4d0b3d3b
  Paul Bauer authored Oct 20, 2021 and Erik Lindahl committed Oct 20, 2021
  4d0b3d3b
Oct 18, 2021
- Disable PME Mixed mode with FEP · 2f224c73
  Andrey Alekseenko authored Oct 15, 2021
  2f224c73
Oct 13, 2021
- Fix typos regarding FindPython3 CMake module hint. · c7d30ad9
  M. Eric Irrgang authored Oct 13, 2021
  c7d30ad9
Sep 28, 2021
- Fix bug with vsites, DD, OpenMP and large systems · 42a41d99
  Berk Hess authored Sep 28, 2021 and Magnus Lundborg committed Sep 28, 2021
  
  42a41d99
Sep 15, 2021
- Make static selections of large index groups work. · 4d608f1f
  Mark Abraham authored Sep 15, 2021
  4d608f1f
Sep 14, 2021
- Revert "Temporarily lift requirement to detect GPUs in CI" · 3a78d26f
  Paul Bauer authored Jun 07, 2021 and Mark Abraham committed Sep 14, 2021
  3a78d26f
- Clang-format · f675df53
  Mark Abraham authored Sep 13, 2021 and Andrey Alekseenko committed Sep 14, 2021
  
  f675df53
Sep 13, 2021
- Calculate FEP (GPU) splines for all atoms. · a2084d82
  Magnus Lundborg authored Sep 13, 2021
  a2084d82
- Fix issues from downstream patches and suppressions · 20b30397
  Mark Abraham authored Sep 10, 2021 and Szilárd Páll committed Sep 13, 2021
  
  20b30397
Sep 10, 2021
- Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD · 85e6c815
  Mark Abraham authored Sep 10, 2021
  85e6c815
- Word SIMD report better · 83c1864b
  Mark Abraham authored Sep 10, 2021 and Andrey Alekseenko committed Sep 10, 2021
  83c1864b
Sep 09, 2021
- Fix typo in selectSpreadKernelPtr causing wrong kernel to be selected · abfc37d3
  Andrey Alekseenko authored Sep 09, 2021
  abfc37d3
- Enable GPU PME unit tests · 0e7d0872
  Andrey Alekseenko authored Sep 09, 2021 and Mark Abraham committed Sep 09, 2021
  
  0e7d0872
Aug 30, 2021
- Fix grompp note on comm removal with posres · 10719f58
  Berk Hess authored Aug 30, 2021
  10719f58
Aug 18, 2021
- Prepares for the branch GROMACS 2021.4 · c62c4994
  Sebastian Wingbermühle authored Aug 17, 2021 and Mark Abraham committed Aug 18, 2021
  
  c62c4994
- Prepares for the GROMACS 2021.3 release · 11266ae7
  Sebastian Wingbermühle authored Aug 17, 2021 and Mark Abraham committed Aug 18, 2021
  
  View commits for tag v2021.3 v2021.3
  11266ae7
- Ensure restart with update groups always works · cec56078
  Mark Abraham authored Aug 18, 2021
  
  cec56078
- Fix mdrun -ddorder pp_pme · 81327ca7
  Berk Hess authored Aug 18, 2021 and Mark Abraham committed Aug 18, 2021
  
  81327ca7
Aug 17, 2021
- Make ExpfitTest.EffnERREST well defined · f3adc2fa
  Andrey Alekseenko authored Jul 01, 2021 and Artem Zhmurov committed Aug 17, 2021
  f3adc2fa
Aug 12, 2021
- Fix bugs in gmx chi and gmx angle · 1ba341e0
  Mark Abraham authored Aug 12, 2021 and Andrey Alekseenko committed Aug 12, 2021
  1ba341e0
Aug 11, 2021
- Allow gmxapi Python package to build with all 2021 releases. · 1894e04d
  M. Eric Irrgang authored Aug 11, 2021
  
  1894e04d