Commits · v2021.5 · Timothy Bergstresser / gnome-gromacs

Browse files

Jan 14, 2022
- GROMACS 2021.5 release · 7ba9b7d6
  Sebastian Wingbermühle authored Jan 14, 2022
  View commits for tag v2021.5 v2021.5
  7ba9b7d6
Jan 12, 2022
- Do not cast to int when making int64_t out of real · f02983b9
  Artem Zhmurov authored Jan 12, 2022
  f02983b9
Jan 10, 2022
- Add LYSN to residuetype.dat · 71de6596
  Eliane Briand authored Jan 10, 2022 and Paul Bauer committed Jan 10, 2022
  71de6596
Jan 09, 2022
- Fix CUDA version substitution in docs · 31cc3b37
  Andrey Alekseenko authored Jan 09, 2022 and Paul Bauer committed Jan 09, 2022
  31cc3b37
Dec 20, 2021
- Do not update coordinates of frozen atoms in Parrinello Rahman barostat · d45f01b6
  Berk Hess authored Dec 20, 2021 and Andrey Alekseenko committed Dec 20, 2021
  d45f01b6
Dec 18, 2021
- Unroll middle jm loop in the nbnxm kernels on Ampere · d18f6a85
  Szilárd Páll authored Dec 18, 2021 and Andrey Alekseenko committed Dec 18, 2021
  d18f6a85
Dec 17, 2021
- Fix gmxapi dependency checks. · b02f5272
  M. Eric Irrgang authored Dec 17, 2021
  b02f5272
Dec 14, 2021
- Don't use a broken LC_ID_DYLIB · f4239cfe
  M. Eric Irrgang authored Dec 14, 2021 and Sebastian Wingbermühle committed Dec 14, 2021
  f4239cfe
- Fix error message · 2121ad0c
  Mark Abraham authored Dec 14, 2021 and Andrey Alekseenko committed Dec 14, 2021
  2121ad0c
Dec 01, 2021
- Fix out-of-bounds, overflow and incorrect outputs in gmx spatial · 30df1ab1
  Artem Zhmurov authored Dec 01, 2021 and Joe Jordan committed Dec 01, 2021
  30df1ab1
Nov 30, 2021
- Wait for PME results if running AWH with FEP · 6ef3976c
  Magnus Lundborg authored Nov 30, 2021 and Szilárd Páll committed Nov 30, 2021
  6ef3976c
Nov 25, 2021
- Increase allowed range for AWH user PMF reading · 906ff486
  Berk Hess authored Nov 25, 2021 and Magnus Lundborg committed Nov 25, 2021
  906ff486
Nov 19, 2021
- gmx_make_edi: do close the edi file after writing it. · 9cc90dea
  Gilles Gouaillardet authored Nov 19, 2021 and Mark Abraham committed Nov 19, 2021
  
  9cc90dea
Nov 18, 2021
- Resolve "sample_restraint CMake scripting breaks with current googletest source." for release-2021 · 2888de1a
  M. Eric Irrgang authored Nov 18, 2021 and Roland Schulz committed Nov 18, 2021
  
  2888de1a
Nov 08, 2021
- Widen tolerance for gamma distribution tests · 98832b02
  Mark Abraham authored Nov 08, 2021 and Erik Lindahl committed Nov 08, 2021
  
  98832b02
Nov 04, 2021
- Prepare branch for 2021.5 point release · 49ab4670
  Sebastian Wingbermühle authored Nov 04, 2021
  
  49ab4670
- 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