Commits · v2022.3 · Brian Andrews / GROMACS

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Sep 02, 2022
- GROMACS 2022.3 patch release · 47c9856e
  Paul Bauer authored Sep 02, 2022
  View commits for tag v2022.3 v2022.3
  47c9856e
- tests: do not call set_tests_properties() when there is no test · f6a98158
  Gilles Gouaillardet authored Sep 02, 2022
  f6a98158
Sep 01, 2022
- Fix duplicate index group creation · 984dbcba
  Paul Bauer authored Aug 02, 2022
  984dbcba
- Disable incompatible combinations in gmx hbond · 7c071459
  Paul Bauer authored Sep 01, 2022 and Mark Abraham committed Sep 01, 2022
  7c071459
- Disable test case of NPH with C-rescale · 5d0be619
  Paul Bauer authored Sep 01, 2022
  5d0be619
- Update/extend user guide mdrun perf checklist · 7b22ae03
  Szilárd Páll authored Sep 01, 2022 and Paul Bauer committed Sep 01, 2022
  
  7b22ae03
Aug 31, 2022
- Update outdated user guide mdrun-performance page · 698e2c16
  Szilárd Páll authored Aug 31, 2022 and Paul Bauer committed Aug 31, 2022
  698e2c16
- Fix maximum number of coupled constraints tracking · 9ed5c735
  Alan Gray authored Aug 31, 2022 and Szilárd Páll committed Aug 31, 2022
  9ed5c735
- Disallow C-rescale without T-coupling · 11d421a6
  Berk Hess authored Aug 31, 2022 and Mark Abraham committed Aug 31, 2022
  11d421a6
- Adjust pdb2gmx vsite generation for 3 atom site · 55072c94
  Paul Bauer authored Aug 31, 2022
  55072c94
Aug 29, 2022
- Fix comparison of float numbers in function repl_quantity. · eeb15a10
  Shaochen Shi authored Aug 29, 2022 and Andrey Alekseenko committed Aug 29, 2022
  eeb15a10
Aug 24, 2022
- Document nvcc 11.6.1 and gcc-11 incompatibility · 6fd75c9b
  Paul Bauer authored Aug 24, 2022
  6fd75c9b
- Follow-up to 0c0ea26e (!2912): don't touch Clang · 48d72c45
  Andrey Alekseenko authored Aug 24, 2022
  48d72c45
- Add subsection on 1-4 interactions to ref manual · 38672b7b
  Berk Hess authored Aug 24, 2022
  38672b7b
Aug 22, 2022
- Use SIMD description strings consistently · 1d9297ef
  Mark Abraham authored Aug 22, 2022 and Paul Bauer committed Aug 22, 2022
  1d9297ef
- Improve SIMD detection and warnings · aeffe803
  Erik Lindahl authored Aug 22, 2022 and Paul Bauer committed Aug 22, 2022
  aeffe803
- Correct grompp cpt file option in user guide · b7e17c4b
  Berk Hess authored Aug 22, 2022
  b7e17c4b
Aug 20, 2022
- Workaround for bug in CMake 3.24.0 · c11b6fe5
  M. Eric Irrgang authored Aug 20, 2022
  c11b6fe5
- Allow gmxapi client packages to find GROMACS libraries with CMake 3.24.0. · f6c8f13a
  M. Eric Irrgang authored Aug 20, 2022
  f6c8f13a
Aug 18, 2022
- small fixs to solve broken link in documentation/README file · 98af5014
  alevil-gmx authored Aug 18, 2022 and Andrey Alekseenko committed Aug 18, 2022
  98af5014
Aug 15, 2022
- Fix bug with energy minimization with GPU without DD · f0104346
  Berk Hess authored Aug 15, 2022 and Paul Bauer committed Aug 15, 2022
  f0104346
Aug 12, 2022
- Fix contributor list in manual preface · 9e315978
  Paul Bauer authored Aug 12, 2022 and Andrey Alekseenko committed Aug 12, 2022
  9e315978
Aug 11, 2022
- Avoid misformatting mdrun log output · d77942f6
  Mark Abraham authored Aug 11, 2022 and Andrey Alekseenko committed Aug 11, 2022
  d77942f6
Aug 09, 2022
- Update broken link · 0104731c
  Benson Muite authored Aug 09, 2022 and M. Eric Irrgang committed Aug 09, 2022
  0104731c
- Finalize release-2022 Docker images for GitLab CI · 3c68018d
  M. Eric Irrgang authored Aug 09, 2022 and Andrey Alekseenko committed Aug 09, 2022
  3c68018d
Aug 05, 2022
- Avoid setting CUDA_HOST_COMPILER for older gcc versions · 0c0ea26e
  Alan Gray authored Aug 05, 2022 and Andrey Alekseenko committed Aug 05, 2022
  0c0ea26e
Aug 04, 2022
- Fix broken labels. · 3a8bf751
  M. Eric Irrgang authored Aug 04, 2022 and Andrey Alekseenko committed Aug 04, 2022
  3a8bf751
Aug 02, 2022
- Add missing "#include". · 615280ce
  M. Eric Irrgang authored Aug 01, 2022
  615280ce
Jul 21, 2022
- Minor wording improvement to install guide · 7d5b6342
  Mark Abraham authored Jul 21, 2022 and Andrey Alekseenko committed Jul 21, 2022
  7d5b6342
Jul 08, 2022
- Merge release-2021 into release-2022 · 42f27b8e
  Paul Bauer authored Jul 08, 2022
  42f27b8e
- GROMACS 2021.6 patch release · bb12b848
  Paul Bauer authored Jul 08, 2022
  View commits for tag v2021.6 v2021.6
  bb12b848
Jul 07, 2022
- Fixed default value in documentation to match the code · feccd7aa
  Mark Abraham authored Jul 07, 2022 and Pascal Merz committed Jul 07, 2022
  feccd7aa
Jun 26, 2022
- Add note to perf checklist on nstcalcenergy in GPU-resident runs · cfd12f30
  Szilárd Páll authored Jun 26, 2022 and Andrey Alekseenko committed Jun 26, 2022
  
  cfd12f30
Jun 22, 2022
- Docs: Update links to videos from GROMACS Workshop 2007 · da09f266
  Andrey Alekseenko authored Jun 17, 2022
  da09f266
- Fix Win static lib tests build · a5cf565a
  Roland Schulz authored Jun 22, 2022 and Paul Bauer committed Jun 22, 2022
  a5cf565a
Jun 16, 2022
- Prepare branch for 2022.3 patch release · 479760bd
  Paul Bauer authored Jun 16, 2022
  479760bd
- 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