Commits · main · HJA Bird / GROMACS

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Jul 17, 2024
- Compute LJ parameters inside DispersionCorrection · bb187c77
  Berk Hess authored Jul 17, 2024 and Andrey Alekseenko committed Jul 17, 2024
  bb187c77
Jul 16, 2024
- More use of gmx::divideRoundUp · 3a47d5a3
  Andrey Alekseenko authored Jul 16, 2024 and Mark Abraham committed Jul 16, 2024
  3a47d5a3
Jul 13, 2024
- Refactor DD function applyPbcAndSetMoveFlags() · 2b9bd743
  Berk Hess authored Jul 13, 2024 and Andrey Alekseenko committed Jul 13, 2024
  2b9bd743
- clang-tidy: modernize-use-emplace · fc6e107d
  Andrey Alekseenko authored Jul 08, 2024 and Mark Abraham committed Jul 13, 2024
  
  fc6e107d
- clang-tidy: readability-avoid-return-with-void-value · 9dab6e35
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  9dab6e35
- clang-tidy: performance-inefficient-vector-operation · 2613c24a
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  2613c24a
- clang-tidy: readability-static-definition-in-anonymous-namespace · 8e2a6d56
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  8e2a6d56
- clang-tidy: readability-redundant-inline-specifier · 6d4ea6a2
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  6d4ea6a2
- clang-tidy: readability-container-size-empty · 264c82b4
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  264c82b4
- clang-tidy: bugprone-redundant-branch-condition · d9dafe37
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  d9dafe37
- clang-tidy: bugprone-casting-through-void · 44c4dde8
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  44c4dde8
- clang-tidy: bugprone-unused-local-non-trivial-variable · 89fe5fca
  Andrey Alekseenko authored May 30, 2024 and Mark Abraham committed Jul 13, 2024
  
  89fe5fca
- Introduce shims for index-group handling that use std::filesystem::path · ed3ab563
  Mark Abraham authored Jul 13, 2024
  ed3ab563
Jul 10, 2024
- Add OpenMP threading for dd_set_atominfo() · afbd73dc
  Berk Hess authored Jul 10, 2024
  afbd73dc
- Minor refactoring in do_index · 28628431
  Mark Abraham authored Jul 10, 2024 and Berk Hess committed Jul 10, 2024
  28628431
Jul 08, 2024
- Introduce opt2path_optional and ftp2path_optional · 633423cb
  Mark Abraham authored Jul 08, 2024 and Paul Bauer committed Jul 08, 2024
  633423cb
Jul 05, 2024
- Change number of DD domains from ivec to gmx::IVec · bff874e9
  Berk Hess authored Jul 05, 2024 and Szilárd Páll committed Jul 05, 2024
  bff874e9
- Update CI to test oneAPI 2024.2 · a0185fbe
  Andrey Alekseenko authored Jul 05, 2024 and Mark Abraham committed Jul 05, 2024
  a0185fbe
- Simplify NBNxm bounding box work array handling · 91e2bdf1
  Berk Hess authored Jul 05, 2024
  
  91e2bdf1
Jul 02, 2024
- GMX DSSP: Add DSSP v.2 supporting mode · 55dc97a6
  Sergey Gorelov authored Jul 02, 2024 and Magnus Lundborg committed Jul 02, 2024
  55dc97a6
- Add FFT infrastructure for HIP · eae14f9a
  Paul Bauer authored Jul 02, 2024 and Mark Abraham committed Jul 02, 2024
  eae14f9a
Jul 01, 2024
- Improve handling of FE init-lambda · 314d67fc
  Berk Hess authored Jul 01, 2024 and Magnus Lundborg committed Jul 01, 2024
  314d67fc
Jun 28, 2024
- Change struct gpu_plist to class GpuPairList · f0930c0e
  Paul Bauer authored Jun 28, 2024 and Mark Abraham committed Jun 28, 2024
  f0930c0e
- Add omp parallelisation to atom group index step · 98c12c8b
  Ania Brown authored Jun 28, 2024 and Berk Hess committed Jun 28, 2024
  98c12c8b
- Add a link to CHARMM force field download in pdb2gmx and x2top. · 761be98a
  Magnus Lundborg authored Jun 28, 2024 and Mark Abraham committed Jun 28, 2024
  761be98a
Jun 27, 2024
- amber*.ff rtp consistency clean-ups · 3a5f8210
  Vedran Miletić authored Jun 27, 2024 and Magnus Lundborg committed Jun 27, 2024
  3a5f8210
Jun 26, 2024
- Use std::any_of in tpi.cpp · 474b4be8
  Berk Hess authored Jun 25, 2024
  474b4be8
- SYCL: Optimizations to nbnxm kernel for Nvidia - unroll and &&->* · ebeccd28
  HJA Bird authored Jun 26, 2024 and Magnus Lundborg committed Jun 26, 2024
  ebeccd28
Jun 25, 2024
- Add TestParticleInsertion class · 2774fb50
  Berk Hess authored Jun 25, 2024
  2774fb50
- CI: Enable direct GPU comms for a job testing them · c5093e6f
  Andrey Alekseenko authored Jun 25, 2024 and Paul Bauer committed Jun 25, 2024
  c5093e6f
Jun 24, 2024
- Deprecate MTTK pressure coupling · 7f3625f1
  Berk Hess authored Jun 17, 2024 and Paul Bauer committed Jun 24, 2024
  7f3625f1
- Add matrix matrix multiplication for Matrix3x3 · 9dd4307e
  Alexey Shvetsov authored Jun 24, 2024 and Paul Bauer committed Jun 24, 2024
  9dd4307e
- Add doi to please_cite output · 2ac94f7e
  Alexey Shvetsov authored Jun 24, 2024 and Paul Bauer committed Jun 24, 2024
  2ac94f7e
- Fixed RPC XDR compilation errors on Mac and Windows · 8a3cc40e
  Magnus Lundborg authored Jun 24, 2024 and Berk Hess committed Jun 24, 2024
  8a3cc40e
Jun 20, 2024
- Replace pointers by ArrayRef in dd_gatherv() · 0018eb61
  Berk Hess authored Nov 15, 2023
  
  0018eb61
- Fix clang tidy build · 216b90d4
  Paul Bauer authored Jun 20, 2024 and Andrey Alekseenko committed Jun 20, 2024
  216b90d4
- Use RPC XDR as external library, based on a recent official version. · 1f4a152a
  Magnus Lundborg authored Jun 20, 2024 and Mark Abraham committed Jun 20, 2024
  1f4a152a
Jun 19, 2024
- Add hip version information to gmx --version output · 7846e617
  Paul Bauer authored Jun 19, 2024
  7846e617
Jun 18, 2024
- Minor cleanup in nbnxn_make_pairlist_part() · 51e7c08b
  Berk Hess authored Jun 18, 2024 and Magnus Lundborg committed Jun 18, 2024
  
  51e7c08b
- SYCL: Simplify includes · cb742fb0
  Andrey Alekseenko authored Jun 18, 2024 and Magnus Lundborg committed Jun 18, 2024
  cb742fb0