Commits · main · Kryštof Knapp / GROMACS

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Sep 12, 2024
- Add matrix substraction and negation · a1fd663a
  Alexey Shvetsov authored Jun 26, 2024
  a1fd663a
Sep 11, 2024
- Disable pdb output with missing bondeds with EM · 3975a03a
  Berk Hess authored Sep 11, 2024 and Paul Bauer committed Sep 11, 2024
  3975a03a
- SYCL HeFFTe: Improve compile-time specialization · f9b85120
  Andrey Alekseenko authored Sep 11, 2024 and Paul Bauer committed Sep 11, 2024
  f9b85120
Sep 10, 2024
- Remove hipfft wrapper again · a7e24217
  Paul Bauer authored Sep 10, 2024 and Magnus Lundborg committed Sep 10, 2024
  a7e24217
- Add separate rocfft backend for HIP · d1b9587d
  Paul Bauer authored Sep 10, 2024 and Mark Abraham committed Sep 10, 2024
  d1b9587d
Sep 09, 2024
- MDModules: passing plumed input filename from mdrun as a MDNotification · 6bf151ae
  Daniele authored Sep 09, 2024 and Mark Abraham committed Sep 09, 2024
  6bf151ae
Sep 06, 2024
- Fix fileio/HDF5 include syntax · b7d3419a
  Andrey Alekseenko authored Sep 06, 2024
  b7d3419a
- [oneMKL] Use oneMKL Interfaces runtime dispatch · d3c4fb99
  HJA Bird authored Sep 06, 2024 and Magnus Lundborg committed Sep 06, 2024
  d3c4fb99
- Update contribution guidelines · 0ed86226
  Magnus Lundborg authored Sep 06, 2024 and Paul Bauer committed Sep 06, 2024
  0ed86226
Sep 05, 2024
- Write UUID transformation more portably · 5b226eb5
  Mark Abraham authored Sep 05, 2024 and Paul Bauer committed Sep 05, 2024
  5b226eb5
- Update CP2K CI testing configurations · 463f1fa7
  Mark Abraham authored Sep 05, 2024 and Paul Bauer committed Sep 05, 2024
  463f1fa7
- Apply 1 suggestion(s) to 1 file(s) · 9c8c557b
  Mark Abraham authored Sep 05, 2024
  9c8c557b
- Update container-building scripts · 7dfc3f95
  Mark Abraham authored Sep 04, 2024
  7dfc3f95
- Separate non-local buffer ops and NS branches · 20d96fe4
  Andrey Alekseenko authored Sep 05, 2024
  20d96fe4
Sep 04, 2024
- Fix conditional for skipping DomDecSpecialCasesTest · b48a0e9b
  Andrey Alekseenko authored Sep 04, 2024 and Mark Abraham committed Sep 04, 2024
  b48a0e9b
- Fix DLB with IMPI + dpcpp + Intel GPUs · bddfe808
  Mark Abraham authored Sep 04, 2024
  bddfe808
- Use constexpr methods instead of hardcoded values for GPU pairlist layout · f05371c5
  Paul Bauer authored Sep 04, 2024 and Mark Abraham committed Sep 04, 2024
  f05371c5
Sep 03, 2024
- H5MD implementation step 1, HDF5 CMake · 6fce4d55
  Magnus Lundborg authored Sep 03, 2024 and Mark Abraham committed Sep 03, 2024
  6fce4d55
- Fix MSVC build · ecc96f0c
  Andrey Alekseenko authored Sep 03, 2024 and Paul Bauer committed Sep 03, 2024
  ecc96f0c
Sep 02, 2024
- Apply 2 suggestion(s) to 2 file(s) · de28a16f
  Mark Abraham authored Sep 02, 2024 and Andrey Alekseenko committed Sep 02, 2024
  de28a16f
- Update CI to use new image · 15a6603b
  Mark Abraham authored Sep 02, 2024 and Andrey Alekseenko committed Sep 02, 2024
  15a6603b
- Clean up grompp inputrec checking · d2ae963e
  Berk Hess authored Sep 02, 2024
  
  d2ae963e
- OpenMP parallelize NBNxM atomdata set routines · 2cc43f05
  Berk Hess authored Sep 02, 2024 and Mark Abraham committed Sep 02, 2024
  2cc43f05
- CI: Run tests in parallel · 51f96a79
  Andrey Alekseenko authored Sep 02, 2024 and Paul Bauer committed Sep 02, 2024
  51f96a79
Aug 30, 2024
- Added missing algorithm header for std::replace · c19189a7
  Vedran Miletić authored Aug 30, 2024 and Magnus Lundborg committed Aug 30, 2024
  
  c19189a7
- Used the new test-naming functionality in various code · a9cd88ba
  Mark Abraham authored Aug 30, 2024
  a9cd88ba
Aug 29, 2024
- Generalize and centralize helpers for naming tests and reference data · d13a6610
  Mark Abraham authored Aug 29, 2024 and Andrey Alekseenko committed Aug 29, 2024
  d13a6610
- Merge release-2024 into main · bd26d62f
  Andrey Alekseenko authored Aug 29, 2024
  bd26d62f
- Prepare branch for 2024.4 point release · 29afc4a4
  Lukas Müllender authored Aug 29, 2024
  29afc4a4
- Add manual setup and teardown of rocfft to hipfft · 17f3a77d
  Paul Bauer authored Aug 29, 2024
  17f3a77d
- GROMACS 2024.3 release · d0f934ab
  Lukas Müllender authored Aug 29, 2024
  View commits for tag v2024.3 v2024.3
  d0f934ab
- Replaced deprecated std::is_pod with std::is_standard_layout · 4170b99a
  Vedran Miletić authored Aug 14, 2024 and Mark Abraham committed Aug 29, 2024
  4170b99a
- Replaced deprecated unary operations on volatile ints · e457c336
  Vedran Miletić authored Aug 28, 2024 and Mark Abraham committed Aug 29, 2024
  e457c336
- Avoid -Wdeprecated if user specified -Wno-deprecated · 89873d5c
  Vedran Miletić authored Aug 14, 2024
  89873d5c
Aug 28, 2024
- Disable compilation of muparser tests · ca980873
  Mark Abraham authored May 13, 2024 and Andrey Alekseenko committed Aug 28, 2024
  ca980873
- Use external stream in initParamLookupTable · db704332
  Andrey Alekseenko authored Aug 28, 2024 and Mark Abraham committed Aug 28, 2024
  db704332
Aug 27, 2024
- Implement LJ force-switch in NB FE kernel · c6d23227
  Berk Hess authored Aug 27, 2024 and Magnus Lundborg committed Aug 27, 2024
  c6d23227
Aug 26, 2024
- Remove regressiontests/freeenergy from make check · aeac447b
  Andrey Alekseenko authored Aug 26, 2024 and Mark Abraham committed Aug 26, 2024
  aeac447b
- Restructure LJ function handling in free energy kernel · 8ab78fd7
  Berk Hess authored Aug 19, 2024 and Mark Abraham committed Aug 26, 2024
  8ab78fd7
- CI: Always use `reference` syntax for rules · a7e3ad94
  Andrey Alekseenko authored Aug 26, 2024 and Mark Abraham committed Aug 26, 2024
  a7e3ad94