Commits · adff01bb0d0dd4e7529024fd69041607a4e2b690 · GROMACS / GROMACS · GitLab

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Mar 23, 2023
- Reduce heading size by inserting a "Deprecated functionality" super-section. · adff01bb
  Vedran Miletić authored 2 years ago and M. Eric Irrgang committed 2 years ago
  adff01bb
Mar 22, 2023
- Eliminate spurious warning with Cray Clang and MPI on · a8f35639
  Joe Jordan authored 2 years ago and Andrey Alekseenko committed 2 years ago
  a8f35639
- Make exact continuation test check binary exact · d5798816
  Berk Hess authored 2 years ago
  d5798816
Mar 21, 2023
- Make flags in t_state private · fb448bdf
  Berk Hess authored 2 years ago
  
  fb448bdf
- Properly set compilation flags for energyanalysis · 83add107
  Andrey Alekseenko authored 2 years ago
  83add107
Mar 20, 2023
- Make numAtoms in t_state private · 4d3d0f7d
  Berk Hess authored 2 years ago
  
  4d3d0f7d
Mar 16, 2023
- Further clean-up CCMake view · 1e995270
  Andrey Alekseenko authored 2 years ago
  1e995270
- CI: Add tests with oneAPI on AMD devices · 75b32981
  Andrey Alekseenko authored 2 years ago
  75b32981
Mar 14, 2023
- Merge release-2023 into main · fc3f969e
  Andrey Alekseenko authored 2 years ago
  fc3f969e
Mar 13, 2023
- OpenCL: add limited support for AMD RDNA devices · d0ff1f08
  Andrey Alekseenko authored 2 years ago
  d0ff1f08
Mar 03, 2023
- Merge release-2023 into main · edb93761
  Andrey Alekseenko authored 2 years ago
  
  edb93761
- SYCL: Fix pipelining support in the PME spread kernel · e27166a8
  Andrey Alekseenko authored 2 years ago and Mark Abraham committed 2 years ago
  e27166a8
- Allow selection of energy term by full name · d6c35717
  Eliane Briand authored 2 years ago and Andrey Alekseenko committed 2 years ago
  d6c35717
Mar 01, 2023
- Cleaned up docs to use |Gromacs| substitution consistently and where appropriate · 18d347fb
  Vedran Miletić authored 2 years ago and Andrey Alekseenko committed 2 years ago
  18d347fb
- Remove unneeded gmxapi install dependency. · 41e27ced
  M. Eric Irrgang authored 2 years ago and Andrey Alekseenko committed 2 years ago
  41e27ced
- Update documentation for source tree and header locations. · 4de09ad3
  M. Eric Irrgang authored 2 years ago and Joe Jordan committed 2 years ago
  4de09ad3
- MKL CPU FFT: explicitly specify layout · 8086fa43
  Andrey Alekseenko authored 2 years ago and Mark Abraham committed 2 years ago
  8086fa43
Feb 28, 2023
- Merge branch release-2022 into release-2023 · 74b58ea6
  Andrey Alekseenko authored 2 years ago
  74b58ea6
- GPU PME Pipelining: wait for grid zeroing · 164e43b8
  Andrey Alekseenko authored 2 years ago
  164e43b8
- Renamed lambda parameters to avoid shadowing · 8cadd7d2
  Vedran Miletić authored 2 years ago
  
  8cadd7d2
- Renamed type parameter of SelectionTreeElement class constructor to elemType to avoid shadowing · 98a23396
  Vedran Miletić authored 2 years ago
  
  98a23396
- Renamed gmx_hw_info_t struct constructor parameters to avoid shadowing · 3655b81c
  Vedran Miletić authored 2 years ago
  
  3655b81c
- Renamed tMPI_Thread_start function to avoid shadowing the struct · 32255f4f
  Vedran Miletić authored 2 years ago
  
  32255f4f
- Renamed gmx_rmpbc function to avoid shadowing the struct · 92aa6639
  Vedran Miletić authored 2 years ago
  
  92aa6639
Feb 24, 2023
- Fix HeFFTe MKL · c1fe01e3
  Roland Schulz authored 2 years ago
  
  c1fe01e3
Feb 22, 2023
- Adjust logging output for pytest test fixture · fffbf296
  M. Eric Irrgang authored 2 years ago and Andrey Alekseenko committed 2 years ago
  fffbf296
- Fix indexing in pipelined PME spread · 0a3073d5
  Szilárd Páll authored 2 years ago and Andrey Alekseenko committed 2 years ago
  0a3073d5
Feb 21, 2023
- Update file conf.cmakein.py · 2147902e
  M. Eric Irrgang authored 2 years ago and Paul Bauer committed 2 years ago
  2147902e
- CStringUtil: fix edge-case in rtrim, add tests · 632c7417
  Andrey Alekseenko authored 2 years ago and Mark Abraham committed 2 years ago
  632c7417
Feb 17, 2023
- Hardware detection: correct sign of nProcessingUnits_min · f1e3cf90
  Andrey Alekseenko authored 2 years ago
  f1e3cf90
Feb 15, 2023
- Reinstate make_ndx test and fix leak · 99ab8659
  Eliane Briand authored 2 years ago and Mark Abraham committed 2 years ago
  99ab8659
- Fix segfault on calling `make_ndx` without structure file · 62a43ed6
  Eliane Briand authored 2 years ago and Mark Abraham committed 2 years ago
  62a43ed6
Feb 14, 2023
- Add one lost mdrun test to CMake, delete another · c33e63ef
  Andrey Alekseenko authored 2 years ago and Paul Bauer committed 2 years ago
  c33e63ef
- Use std::filesystem::equivalent more robustly · ac22cff3
  Mark Abraham authored 2 years ago and Paul Bauer committed 2 years ago
  ac22cff3
- Merge release-2023 into main · 2e9e6c5a
  Andrey Alekseenko authored 2 years ago
  
  2e9e6c5a
- SYCL listed forces: optimize parameter passing · 28283d27
  Andrey Alekseenko authored 2 years ago
  28283d27
Feb 10, 2023
- gmx solvate: Fix crash on PDB solvent files · af85056e
  Andrey Alekseenko authored 2 years ago
  af85056e
Feb 07, 2023
- Permit expanded ensemble to restart from checkpoint with DD · 62c6111c
  Mark Abraham authored 2 years ago and Sebastian Wingbermühle committed 2 years ago
  62c6111c
- Renamed global index type to Index to avoid shadowing · 1b9e69bb
  Vedran Miletić authored 2 years ago
  
  1b9e69bb
- Renamed Index enum to AtomIndex to avoid shadowing · 0c9d3ec5
  Vedran Miletić authored 2 years ago
  
  0c9d3ec5