Commits · v2022.5 · Brian Andrews / GROMACS

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Feb 03, 2023
- GROMACS 2022.5 release · f4e9bf68
  Sebastian Wingbermühle authored Feb 03, 2023 and Erik Lindahl committed Feb 03, 2023
  View commits for tag v2022.5 v2022.5
  f4e9bf68
Feb 02, 2023
- Disable legacy-simulator checkpointing for expanded ensemble · ffe5ae78
  Mark Abraham authored Feb 02, 2023
  ffe5ae78
- Correct AWH initial update size in manual · a5236d24
  Berk Hess authored Feb 02, 2023
  a5236d24
- Disable expanded ensemble exact continuation test for legacy code path · 217fde47
  Pascal Merz authored Feb 01, 2023
  217fde47
Feb 01, 2023
- Note radian units in pull transformation coordinate · e126ffa6
  Berk Hess authored Feb 01, 2023 and Andrey Alekseenko committed Feb 01, 2023
  
  e126ffa6
- Fix modular simulator expanded ensemble checkpointing · eb8163b1
  Pascal Merz authored Feb 01, 2023 and Magnus Lundborg committed Feb 01, 2023
  eb8163b1
Jan 31, 2023
- Merge release-2021 into release-2022 · c8db5a63
  Andrey Alekseenko authored Jan 31, 2023
  c8db5a63
- GROMACS 2021.7 release · 37a43240
  Sebastian Wingbermühle authored Jan 31, 2023
  View commits for tag v2021.7 v2021.7
  37a43240
Jan 30, 2023
- Add CITATION.cff file · 7561e1b9
  Szilárd Páll authored Jan 30, 2023 and Sebastian Wingbermühle committed Jan 30, 2023
  7561e1b9
Jan 24, 2023
- Add missing foreign energy different with Gapsys soft-core · 493bb6dc
  Berk Hess authored Jan 24, 2023
  493bb6dc
Dec 13, 2022
- Avoid incorrect FEP exclusions · aafe6400
  Berk Hess authored Dec 13, 2022 and Sebastian Wingbermühle committed Dec 13, 2022
  aafe6400
- Improve muParser detection and bumped internal version to v2.3.4 · 854835c4
  Christoph Junghans authored Dec 13, 2022 and M. Eric Irrgang committed Dec 13, 2022
  854835c4
Dec 06, 2022
- Merge release-2021 into release-2022 · e3097146
  Andrey Alekseenko authored Dec 06, 2022
  e3097146
- Add missing Ewald charge term with PME on GPU · 54bfe6ff
  Andrey Alekseenko authored Dec 06, 2022 and Mark Abraham committed Dec 06, 2022
  54bfe6ff
Dec 05, 2022
- Prepare branch for 2021.7 point release · 2d86fb23
  Andrey Alekseenko authored Dec 05, 2022
  2d86fb23
Nov 28, 2022
- Add missing Ewald charge term with PME on GPU · 55231153
  Berk Hess authored Nov 28, 2022
  55231153
Nov 24, 2022
- Add deform issue to known issues · e2586c66
  Berk Hess authored Nov 24, 2022 and Mark Abraham committed Nov 24, 2022
  e2586c66
Nov 16, 2022
- Prepare branch for 2022.5 point release · 6ea083ca
  Sebastian Wingbermühle authored Nov 16, 2022
  6ea083ca
- 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