Commits · v2023.2 · jooooow / GROMACS

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Jul 12, 2023
- GROMACS 2023.2 release · a3d6917e
  Sebastian Wingbermühle authored Jul 12, 2023
  View commits for tag v2023.2 v2023.2
  a3d6917e
Jul 11, 2023
- Fix communication for buffers with 2M+ elements · 8f3207d9
  Erik Lindahl authored Jul 11, 2023 and Sebastian Wingbermühle committed Jul 11, 2023
  8f3207d9
- Merge release-2022 into release-2023 · 4febd7be
  Andrey Alekseenko authored Jul 11, 2023
  4febd7be
- Fix SIMD detection/recommendation on AMD Zen 4 · f3433281
  Erik Lindahl authored Jul 11, 2023 and Sebastian Wingbermühle committed Jul 11, 2023
  f3433281
- Remove FindFilesystem.cmake · 6a8dbfde
  Mark Abraham authored Jul 11, 2023 and M. Eric Irrgang committed Jul 11, 2023
  6a8dbfde
- Make mdrun -noddcheck work correctly · abc5bc5f
  Berk Hess authored Jul 11, 2023 and Mark Abraham committed Jul 11, 2023
  abc5bc5f
- GROMACS 2022.6 release · 4d72d1bc
  Sebastian Wingbermühle authored Jul 11, 2023
  View commits for tag v2022.6 v2022.6
  4d72d1bc
Jul 10, 2023
- Don't add __pycache__ directories to release tarball · c815efc9
  Andrey Alekseenko authored Jul 10, 2023
  c815efc9
- Fix DD missing interaction print with posres · 44e2ed33
  Berk Hess authored Jul 10, 2023 and Sebastian Wingbermühle committed Jul 10, 2023
  44e2ed33
Jul 07, 2023
- Fix DD bonded links creation · 10e383b6
  Berk Hess authored Jul 07, 2023 and Andrey Alekseenko committed Jul 07, 2023
  10e383b6
Jul 04, 2023
- Enable XTC support for >715M atoms in double prec · ea6e49a3
  Erik Lindahl authored Jul 03, 2023 and Andrey Alekseenko committed Jul 04, 2023
  ea6e49a3
Jul 03, 2023
- Fix remaining bugs for very large system IO · cbdbe095
  Erik Lindahl authored Jun 28, 2023 and Erik Lindahl committed Jul 03, 2023
  cbdbe095
Jun 28, 2023
- Return a string instead of u8string when adding file argument · 8ecb509d
  Magnus Lundborg authored Jun 28, 2023 and Sebastian Wingbermühle committed Jun 28, 2023
  8ecb509d
- #4695 Fix docs, NoseHoover description · 0192dda5
  Tatiana Shugaeva authored Jun 28, 2023 and Cathrine Bergh committed Jun 28, 2023
  0192dda5
Jun 22, 2023
- Allow convert-tpr to regenerate velocities · 644f5358
  Erik Lindahl authored Jun 22, 2023 and Sebastian Wingbermühle committed Jun 22, 2023
  644f5358
Jun 20, 2023
- Restore the old behavior of gmx_file_copy · 6792b02d
  Andrey Alekseenko authored Jun 20, 2023 and Sebastian Wingbermühle committed Jun 20, 2023
  6792b02d
Jun 19, 2023
- OpenCL: Fix resource leak in clearDeviceBufferAsync · 74ce945a
  Andrey Alekseenko authored Jun 16, 2023 and Szilárd Páll committed Jun 19, 2023
  74ce945a
Jun 16, 2023
- Fix mdrun segfault when perturbing only LJ-14 parameters · d7908244
  Berk Hess authored Jun 16, 2023 and Magnus Lundborg committed Jun 16, 2023
  d7908244
- Fix the formatting of 2023.2 release notes · d7f37892
  Andrey Alekseenko authored Jun 16, 2023
  
  d7f37892
- Improve new and old XTC safety and testability · 1f154515
  Erik Lindahl authored Jun 16, 2023 and Andrey Alekseenko committed Jun 16, 2023
  1f154515
Jun 15, 2023
- Increase and check for limits of mdrun output files · 0376266a
  Berk Hess authored Jun 15, 2023 and Andrey Alekseenko committed Jun 15, 2023
  0376266a
- Support and test client build against hipSYCL installation. · 1473db32
  M. Eric Irrgang authored Jun 15, 2023 and Andrey Alekseenko committed Jun 15, 2023
  1473db32
Jun 12, 2023
- Fix ensemble temperature with annealing and mult. T-groups · 561ed465
  Berk Hess authored Jun 12, 2023
  561ed465
- Initialize memory in gmx hbond · cbe77cc5
  Berk Hess authored Jun 12, 2023 and Sebastian Wingbermühle committed Jun 12, 2023
  cbe77cc5
Jun 07, 2023
- Fix XTC support for gigantic systems (300M atoms) · 48083061
  Erik Lindahl authored Jun 07, 2023 and Magnus Lundborg committed Jun 07, 2023
  48083061
Jun 06, 2023
- Fix for crash when CUDA Graphs are enabled on multi-GPU · 202567ba
  Alan Gray authored Jun 06, 2023 and Andrey Alekseenko committed Jun 06, 2023
  202567ba
Jun 01, 2023
- Refine mdrun.py make_uid(). · 0797fe53
  M. Eric Irrgang authored May 28, 2023
  0797fe53
- Fix a formatted string logic error. · 58d5da77
  M. Eric Irrgang authored May 31, 2023
  58d5da77
- Test for issue #4795. · 3f05d2e6
  M. Eric Irrgang authored May 27, 2023
  
  3f05d2e6
- Update outdated pcouple docs · 08b9c00c
  Berk Hess authored May 03, 2023 and Andrey Alekseenko committed Jun 01, 2023
  
  08b9c00c
May 30, 2023
- Fix overflow in getDDGridSetup() · 70660252
  Berk Hess authored May 30, 2023 and Andrey Alekseenko committed May 30, 2023
  70660252
- Remove test on v in read_tpx · fe54283b
  Berk Hess authored May 30, 2023 and Sebastian Wingbermühle committed May 30, 2023
  fe54283b
May 24, 2023
- Fix large rounding errors with FE and LJ-PME · 6d434599
  Berk Hess authored May 24, 2023 and Magnus Lundborg committed May 24, 2023
  6d434599
May 23, 2023
- Don't log reasons for using CPU update in CPU-only runs · 08d8a2c7
  Andrey Alekseenko authored May 23, 2023
  08d8a2c7
- Clarify Python package version in documentation · b15d391f
  M. Eric Irrgang authored May 23, 2023 and Sebastian Wingbermühle committed May 23, 2023
  b15d391f
May 17, 2023
- Improve conversions for `gmxapi._gmxapi.MDArgs` values. · c5218630
  M. Eric Irrgang authored May 12, 2023
  c5218630
- Be more careful with build-dependent CLI args. · 0b5a70a4
  M. Eric Irrgang authored May 10, 2023
  0b5a70a4
- Provide a more carefully filtered environment for subprocesses. · 17b2d845
  M. Eric Irrgang authored May 09, 2023
  17b2d845
May 16, 2023
- Correct pme-order documentation · ecc28180
  Berk Hess authored May 16, 2023 and Magnus Lundborg committed May 16, 2023
  
  ecc28180
May 09, 2023
- Fix Clang-CUDA build · 2ea3d2aa
  Andrey Alekseenko authored May 09, 2023
  2ea3d2aa