Commits · v2022.4 · Brian Andrews / GROMACS

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Nov 16, 2022
- GROMACS 2022.4 release · 4fa28e87
  Sebastian Wingbermühle authored Nov 16, 2022
  View commits for tag v2022.4 v2022.4
  4fa28e87
- Revert "GROMACS 2022.4 release" · a35b891a
  Sebastian Wingbermühle authored Nov 16, 2022
  a35b891a
Nov 15, 2022
- Docs: Add 2021.6 release notes · 739109db
  Andrey Alekseenko authored Nov 15, 2022
  739109db
- GROMACS 2022.4 release · b41ab664
  Sebastian Wingbermühle authored Nov 15, 2022
  b41ab664
Nov 11, 2022
- OpenCL: Mark AMD RDNA devices as incompatible · 23732964
  Andrey Alekseenko authored Nov 11, 2022 and Mark Abraham committed Nov 11, 2022
  23732964
Nov 01, 2022
- CI: Pin macOS to 11 in "gcc with OpenCL" job · ab89370b
  Andrey Alekseenko authored Nov 01, 2022 and Mark Abraham committed Nov 01, 2022
  ab89370b
Oct 31, 2022
- Correct release note for #4636 · 25767e7e
  Berk Hess authored Oct 31, 2022 and Mark Abraham committed Oct 31, 2022
  25767e7e
Oct 30, 2022
- Fix checkpoint pull state flag · 2bfba23e
  Berk Hess authored Oct 30, 2022 and Mark Abraham committed Oct 30, 2022
  2bfba23e
Oct 27, 2022
- Better warning for unsupported GCC/NVCC in Ubuntu 22.04 · a7e76732
  Andrey Alekseenko authored Oct 27, 2022 and Paul Bauer committed Oct 27, 2022
  a7e76732
Oct 22, 2022
- Fix chunk offset for large xdr opaque data blocks · 3a2b5a63
  Berk Hess authored Oct 22, 2022 and Paul Bauer committed Oct 22, 2022
  3a2b5a63
Oct 18, 2022
- Prevent invalid use of -gputasks · 4d03729b
  Mark Abraham authored Oct 18, 2022 and Andrey Alekseenko committed Oct 18, 2022
  4d03729b
Oct 13, 2022
- Relax arbitrary test tolerances. · 0ccdf623
  Mark Abraham authored Oct 13, 2022 and Paul Bauer committed Oct 13, 2022
  0ccdf623
- Added codegen support for Ada Lovelace and Hopper · c30b446d
  Alan Gray authored Oct 13, 2022 and Andrey Alekseenko committed Oct 13, 2022
  c30b446d
Oct 12, 2022
- Fix clang tidy bugprone-use-after-move warning · 8a5ea9ce
  Sebastian Wingbermühle authored Oct 12, 2022 and Andrey Alekseenko committed Oct 12, 2022
  8a5ea9ce
Oct 11, 2022
- Correct 1-4 perturbed charge check without DD · 2b26a43c
  Berk Hess authored Oct 11, 2022 and Paul Bauer committed Oct 11, 2022
  2b26a43c
Sep 26, 2022
- SYCL: Fix harmless indexing error in spline calculation · 49e1acc0
  Andrey Alekseenko authored Sep 26, 2022
  49e1acc0
- Fix nvcc args generation (again) · 88e79c5b
  Mark Abraham authored Sep 20, 2022 and Paul Bauer committed Sep 26, 2022
  88e79c5b
- Fix assertion with flexible constraints · aa5465af
  Berk Hess authored Sep 26, 2022 and Paul Bauer committed Sep 26, 2022
  aa5465af
- Make deform work in parallel · 1afa2a19
  Berk Hess authored Sep 26, 2022 and Paul Bauer committed Sep 26, 2022
  1afa2a19
Sep 14, 2022
- Userguide minor improvements · 4ebda133
  Carsten authored Sep 14, 2022 and Paul Bauer committed Sep 14, 2022
  4ebda133
Sep 13, 2022
- Improve user guide mdrun performance section · 7c91c338
  Szilárd Páll authored Sep 13, 2022 and Paul Bauer committed Sep 13, 2022
  7c91c338
Sep 12, 2022
- Correct legend for friction in gmx awh -more · 384f6b97
  Berk Hess authored Sep 12, 2022
  384f6b97
Sep 02, 2022
- Prepare branch for 2022.4 release · e4bd9880
  Paul Bauer authored Sep 01, 2022
  e4bd9880
- 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