Commits · main · Oliver Stueker / GROMACS

Browse files

Jul 17, 2023
- SYCL/CMake: remove check for HIPSYCL_SYCLCC_EXTRA_COMPILE_OPTIONS · 298403cc
  Andrey Alekseenko authored Jul 17, 2023
  298403cc
- Update bundled GoogleTest to 1.13.0 · 9589a3f6
  Andrey Alekseenko authored Jul 17, 2023 and Sebastian Wingbermühle committed Jul 17, 2023
  9589a3f6
- Small fix for hbond2 to remove potential undefined behavior · 47412411
  Sergey Gorelov authored Jul 17, 2023 and Sebastian Wingbermühle committed Jul 17, 2023
  47412411
Jul 13, 2023
- Suppress `sprintf` deprecation warnings on macOS Ventura · ac97efeb
  Philip Turner authored Jul 13, 2023 and Andrey Alekseenko committed Jul 13, 2023
  ac97efeb
- SYCL: Rename dbFFT to BBFFT · 419a3803
  Andrey Alekseenko authored May 17, 2023 and Sebastian Wingbermühle committed Jul 13, 2023
  419a3803
- Remove redundant nullptr check · 47a13f79
  Andrey Alekseenko authored Jul 12, 2023 and Mark Abraham committed Jul 13, 2023
  47a13f79
Jul 12, 2023
- Merge release-2023 into main · ee35801f
  Sebastian Wingbermühle authored Jul 12, 2023
  
  ee35801f
- Prepare branch for 2023.3 point release · f53ce270
  Sebastian Wingbermühle authored Jul 12, 2023
  f53ce270
- GROMACS 2023.2 release · a3d6917e
  Sebastian Wingbermühle authored Jul 12, 2023
  View commits for tag v2023.2 v2023.2
  a3d6917e
- Merge branch 'release-2023' into merge-r2023-into-main · c61c11f3
  Mark Abraham authored Jul 12, 2023
  c61c11f3
Jul 11, 2023
- gmx enemat: Fix output with -free and -eref · c7c576ea
  Andrey Alekseenko authored Jul 11, 2023
  c7c576ea
- 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
- Fix for MSVC error build caused by hbond2 tests · a20ffe22
  Sergey Gorelov authored Jul 10, 2023 and Sebastian Wingbermühle committed Jul 10, 2023
  a20ffe22
Jul 07, 2023
- Extract NBNxM generateAndFill2DGrid() · 9c7ac8bf
  Berk Hess authored Jun 08, 2023 and Andrey Alekseenko committed Jul 07, 2023
  
  9c7ac8bf
- Fix DD bonded links creation · 10e383b6
  Berk Hess authored Jul 07, 2023 and Andrey Alekseenko committed Jul 07, 2023
  10e383b6
Jul 06, 2023
- Reimplementation of gmx hbond module in TAF · 232913c5
  Sergey Gorelov authored Jul 06, 2023 and Andrey Alekseenko committed Jul 06, 2023
  232913c5
- Add environment variables to select HeFFTe plan options · 0d35ab03
  Mark Abraham authored Jul 06, 2023
  0d35ab03
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
- Make AWH growth factor an mdp parameter with default 2 · 2579e495
  Berk Hess authored Jun 22, 2023 and Andrey Alekseenko committed Jun 22, 2023
  2579e495
- Allow convert-tpr to regenerate velocities · 644f5358
  Erik Lindahl authored Jun 22, 2023 and Sebastian Wingbermühle committed Jun 22, 2023
  644f5358
Jun 21, 2023
- Fix all the cuda memory leaks discovered with stmv run · 495c9115
  Mahesh Doijade authored Jun 21, 2023 and Szilárd Páll committed Jun 21, 2023
  495c9115
- Add include guard · 7d7f7922
  Mark Abraham authored Jun 21, 2023
  
  7d7f7922
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
- Add Xeon Phi deprecation notice · 6cdc9fc7
  Andrey Alekseenko authored Jun 19, 2023 and Sebastian Wingbermühle committed Jun 20, 2023
  6cdc9fc7
Jun 19, 2023
- OpenCL: Fix resource leak in clearDeviceBufferAsync · 74ce945a
  Andrey Alekseenko authored Jun 16, 2023 and Szilárd Páll committed Jun 19, 2023
  74ce945a
- Add tests for free energy kernel and small r · 86ddf8fc
  Berk Hess authored May 17, 2023
  86ddf8fc
Jun 18, 2023
- Un-deprecate gmx chi · 31881a51
  Andrey Alekseenko authored Jun 18, 2023
  31881a51
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
- Merge release-2023 into main · 2b6683db
  Andrey Alekseenko authored Jun 16, 2023
  2b6683db
- Add MDModulesAtomsRedistributedSignal · 5322a98d
  Berk Hess authored Jun 16, 2023 and Andrey Alekseenko committed Jun 16, 2023
  5322a98d