Commits · v2022.2 · Brian Andrews / GROMACS

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Jun 16, 2022
- GROMACS 2022.2 patch release · 4ff81217
  Paul Bauer authored Jun 16, 2022 and Andrey Alekseenko committed Jun 16, 2022
  View commits for tag v2022.2 v2022.2
  4ff81217
- Avoid GPU direct comm limitation check with nstlist tuning · ac5d1f49
  Szilárd Páll authored Jun 16, 2022 and Paul Bauer committed Jun 16, 2022
  ac5d1f49
- Document issues with Verlet buffer estimation · a8a93524
  Berk Hess authored Jun 16, 2022 and Paul Bauer committed Jun 16, 2022
  a8a93524
Jun 15, 2022
- Fix nightly SYCL build by switching to OpenCL. · e22a3b23
  Andrey Alekseenko authored Jun 14, 2022 and Paul Bauer committed Jun 15, 2022
  e22a3b23
- Change reference from master to release branch · 4e2e5429
  Paul Bauer authored Jun 13, 2022
  4e2e5429
- Fix OpenCL buils with 3.0 without subgroup support · 11204e6f
  Szilárd Páll authored Jun 15, 2022 and Paul Bauer committed Jun 15, 2022
  11204e6f
Jun 14, 2022
- Improve handling of nvcc flags when using gcc 7 · ba3cc13f
  Mark Abraham authored Jun 14, 2022 and Paul Bauer committed Jun 14, 2022
  ba3cc13f
Jun 13, 2022
- Remove broken charge zeroing in convert-tpr · b249fde0
  Paul Bauer authored Jun 13, 2022 and Berk Hess committed Jun 13, 2022
  b249fde0
Jun 10, 2022
- Fix Windows SYCL options · dbb4b11e
  Roland Schulz authored May 24, 2022 and Mark Abraham committed Jun 10, 2022
  
  dbb4b11e
Jun 09, 2022
- Wait for PME coordinate padding clearing to complete on search steps · 4d824ba8
  Alan Gray authored Jun 09, 2022 and Paul Bauer committed Jun 09, 2022
  4d824ba8
- Fix external tinyXML to below version 7 · 9143deed
  Paul Bauer authored Jun 09, 2022 and Andrey Alekseenko committed Jun 09, 2022
  9143deed
- Fix syntax in 2022.2 release notes · fbf40f3b
  Andrey Alekseenko authored Jun 09, 2022
  
  fbf40f3b
- Revert "Replace static trajectoryanalysismoduledata methods with instance methods" · 612648f8
  Paul Bauer authored Jun 09, 2022
  612648f8
Jun 08, 2022
- Document the output data proxies for gmxapi.simulation operations. · 75ad68c9
  M. Eric Irrgang authored Jun 08, 2022 and Paul Bauer committed Jun 08, 2022
  75ad68c9
- Fix mismatch and overflow in creating OpenMP thread-count env variable warnings · 20728f9f
  Mark Abraham authored Jun 08, 2022 and Paul Bauer committed Jun 08, 2022
  20728f9f
- Fix correctness issues with free-energy regression tests · 166ade5d
  Gaurav Garg authored Jun 08, 2022 and Paul Bauer committed Jun 08, 2022
  166ade5d
Jun 07, 2022
- Move up too late fatal error in gmx bar · ab7915af
  Berk Hess authored Jun 07, 2022 and Paul Bauer committed Jun 07, 2022
  
  ab7915af
Jun 06, 2022
- Use OpenMP CMake target for muparser. · 642acdeb
  M. Eric Irrgang authored May 31, 2022
  642acdeb
Jun 03, 2022
- Add troubleshooting note for gmxapi Python package · a6971a2b
  M. Eric Irrgang authored Jun 03, 2022 and Paul Bauer committed Jun 03, 2022
  a6971a2b
- Fix shared lib build on Windows · 38f367a4
  Roland Schulz authored Jun 03, 2022 and Paul Bauer committed Jun 03, 2022
  
  38f367a4
Jun 02, 2022
- Don't print warning about GPU Direct usage for MTS runs · bf167551
  Andrey Alekseenko authored May 25, 2022 and Christian Blau committed Jun 02, 2022
  bf167551
May 31, 2022
- Remove OS X related overrides in Python package CMake config. · 537fce4e
  M. Eric Irrgang authored May 30, 2022
  537fce4e
May 26, 2022
- Other minor reference-manual fixes · f3e81fd2
  Mark Abraham authored May 25, 2022
  
  f3e81fd2
May 25, 2022
- Fix Parrinello-Rahaman reference manual documentation · 4ae18e63
  Mark Abraham authored May 24, 2022 and Andrey Alekseenko committed May 25, 2022
  
  4ae18e63
May 24, 2022
- Fix external TinyXML2 detection · 1e2b6d2d
  Andrey Alekseenko authored May 24, 2022 and Mark Abraham committed May 24, 2022
  1e2b6d2d
- Correctly assign periodic cmap torsion · cc6e0c68
  Erik Lindahl authored May 24, 2022 and Paul Bauer committed May 24, 2022
  cc6e0c68
- Fix minCellSizeForAtomDisplacement for GPU PME halo calculation · 4f7a8cd9
  Szilárd Páll authored May 24, 2022 and Paul Bauer committed May 24, 2022
  4f7a8cd9
May 21, 2022
- Add post-merge CUDA Compute Sanitizer job · a373191a
  Andrey Alekseenko authored May 21, 2022
  a373191a
May 16, 2022
- Change severity of grompp exclusion warnings with EM · 08e90e3c
  Berk Hess authored May 16, 2022 and Paul Bauer committed May 16, 2022
  08e90e3c
May 13, 2022
- Add dvdl for separate PME rank with GPU · b1117b7a
  Berk Hess authored May 13, 2022
  b1117b7a
May 12, 2022
- Fixed unit for time in output string · 900ac61f
  Carsten authored May 12, 2022 and Paul Bauer committed May 12, 2022
  
  900ac61f
- Add clearing of LINCS indices · 201c215f
  Berk Hess authored May 12, 2022 and Andrey Alekseenko committed May 12, 2022
  201c215f
May 11, 2022
- Remove output size note and warning from rerun · 209a6c7b
  Berk Hess authored May 11, 2022 and Paul Bauer committed May 11, 2022
  209a6c7b
May 10, 2022
- Clarify pdb2gmx error message for undefined atom type in tdb · 8333783e
  Berk Hess authored May 09, 2022
  8333783e
May 06, 2022
- Add field to actually extract code coverage · 21a41f4e
  Paul Bauer authored May 06, 2022
  21a41f4e
- Fix coverage report CI · 672b1cb5
  Paul Bauer authored May 06, 2022
  672b1cb5
Apr 25, 2022
- cmake: only install pkg-config and cmake target files when library is installed · 7f80f91c
  Christoph Junghans authored Apr 25, 2022
  
  7f80f91c
Apr 22, 2022
- Prepare repo for 2022.2 release · 9ff5c75c
  Paul Bauer authored Apr 22, 2022
  9ff5c75c
- GROMACS 2022.1 patch release · 2a0f92a8
  Paul Bauer authored Apr 22, 2022
  View commits for tag v2022.1 v2022.1
  2a0f92a8
- Update reference data for Replica Exchange Equivalence tests · 6b90f0e4
  Paul Bauer authored Apr 22, 2022 and Andrey Alekseenko committed Apr 22, 2022
  6b90f0e4