Commits · main · Erik Lindahl / GROMACS7 · GitLab

Aug 15, 2023
- Move derived software licenses to source locations · 269e93de
  Erik Lindahl authored Aug 15, 2023
  269e93de
- Separate derived work licensing description · 05f945c0
  Erik Lindahl authored Aug 15, 2023 and Erik Lindahl committed Aug 15, 2023
  05f945c0
Aug 14, 2023
- Avoid deprecated declaration of user-defined string literal · b318e385
  Mark Abraham authored Aug 14, 2023
  b318e385
- Give gmx_pme_pp a proper constructor · 395b7b72
  Mark Abraham authored Aug 14, 2023
  395b7b72
- Make min particle count for spline recalculation a variable · 6feaf349
  Mark Abraham authored Aug 14, 2023 and Szilárd Páll committed Aug 14, 2023
  6feaf349
Aug 12, 2023
- grompp: Fix error message for non-existent -rb file · ab336138
  Andrey Alekseenko authored Aug 11, 2023 and Mark Abraham committed Aug 12, 2023
  
  ab336138
- SYCL: Simplify RB dihedral force calculation · bd718afe
  Andrey Alekseenko authored Aug 12, 2023 and Mark Abraham committed Aug 12, 2023
  bd718afe
Aug 11, 2023
- Remove useless conversions between std::fs::path and const char* · 0e705db5
  Andrey Alekseenko authored Aug 11, 2023 and Mark Abraham committed Aug 11, 2023
  0e705db5
- gitattributes: Recognize *.hpp files as source · cddacce8
  Andrey Alekseenko authored Aug 02, 2023
  
  cddacce8
- Minor improvements to gmx_wallcycle · 0c940e6a
  Mark Abraham authored Aug 11, 2023
  0c940e6a
- Use structured bindings in for-loops in cmdlinehelpmodule.cpp · 1618ebd8
  Andrey Alekseenko authored Aug 11, 2023 and Mark Abraham committed Aug 11, 2023
  1618ebd8
- Update VkFFT to 1.3.1 · 39a721c1
  Andrey Alekseenko authored Aug 11, 2023 and Mark Abraham committed Aug 11, 2023
  39a721c1
- Remove workaround for a Pathscale compiler bug · 1dddc185
  Andrey Alekseenko authored Aug 11, 2023
  1dddc185
Aug 05, 2023
- Apply clang-format to nblib *.hpp files · 0c5644d8
  Andrey Alekseenko authored Aug 02, 2023
  
  0c5644d8
- Refactor range functions in atomdata.cpp · 7cc67718
  Berk Hess authored Aug 05, 2023 and Andrey Alekseenko committed Aug 05, 2023
  
  7cc67718
Aug 04, 2023
- Replaced (const_)iterators with range-based for loops · 16368766
  Vedran Miletić authored Aug 04, 2023
  
  16368766
Aug 01, 2023
- Add .git-blame-ignore-revs · bd598e3a
  Andrey Alekseenko authored Aug 01, 2023
  bd598e3a
Jul 28, 2023
- Fixed source formatting artifacts/leftovers · cd348c8a
  Vedran Miletić authored Jul 28, 2023 and Andrey Alekseenko committed Jul 28, 2023
  cd348c8a
Jul 26, 2023
- CUDA Graphs: Use local variable for error codes · f8f9f413
  Andrey Alekseenko authored Jul 26, 2023
  f8f9f413
Jul 25, 2023
- CI: Generate a patch for clang-format and black · 7983586b
  Andrey Alekseenko authored Jul 25, 2023
  
  7983586b
- CI: Bump oneAPI+ROCm image · b0cbd7b2
  Andrey Alekseenko authored Jul 20, 2023 and Szilárd Páll committed Jul 25, 2023
  b0cbd7b2
Jul 24, 2023
- CMake: remove code related to unsupported versions · ce19e97c
  Andrey Alekseenko authored Jul 24, 2023
  ce19e97c
Jul 18, 2023
- Tell users how to work around lacking OpenMP support on Apple · df726b87
  Erik Lindahl authored Jul 18, 2023 and Sebastian Wingbermühle committed Jul 18, 2023
  df726b87
- Update TinyXML2 requirements · fb0cb4e4
  Andrey Alekseenko authored Jul 18, 2023 and Sebastian Wingbermühle committed Jul 18, 2023
  fb0cb4e4
- gmxana: Properly hide hidden options · dd20e394
  Andrey Alekseenko authored Jul 18, 2023
  dd20e394
- gmx dssp: document all the symbols used · 0d963d67
  Sergey Gorelov authored Jul 18, 2023 and Sebastian Wingbermühle committed Jul 18, 2023
  0d963d67
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