Commits · v2023-rc1 · jooooow / GROMACS

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Dec 16, 2022
- 2023 release candidate 1 · 310ce3a8
  Sebastian Wingbermühle authored Dec 16, 2022
  View commits for tag v2023-rc1 v2023-rc1
  310ce3a8
Dec 15, 2022
- Revert the change to the GPU FFT selection logic from d595fd16 · e6dbe9ef
  Andrey Alekseenko authored Dec 15, 2022
  e6dbe9ef
- Also use a cut-off for FEP lists with CPU kernels · 83772bfa
  Berk Hess authored Dec 15, 2022 and Sebastian Wingbermühle committed Dec 15, 2022
  83772bfa
Dec 14, 2022
- Suppress clang-tidy warnings (part 2) · 40c524a6
  Sebastian Wingbermühle authored Dec 14, 2022
  40c524a6
- Suppress clang-tidy warnings · 2197bfb5
  Mark Abraham authored Dec 14, 2022
  
  2197bfb5
- Support double-batched FFT library · b5b2d512
  Mark Abraham authored Dec 14, 2022 and Sebastian Wingbermühle committed Dec 14, 2022
  b5b2d512
- Merge release-2022 into release-2023 · 2aa12618
  Mark Abraham authored Dec 14, 2022
  
  2aa12618
- Fix clang-tidy · 754274d3
  Mark Abraham authored Dec 14, 2022 and Andrey Alekseenko committed Dec 14, 2022
  
  754274d3
- Add a known issue about Clang and C++ standard library · dc550340
  Andrey Alekseenko authored Dec 09, 2022 and Mark Abraham committed Dec 14, 2022
  dc550340
Dec 13, 2022
- Add new AUTHORS · 277b24b5
  Andrey Alekseenko authored Dec 13, 2022 and Mark Abraham committed Dec 13, 2022
  277b24b5
- Support HeFFTe in SYCL build · d595fd16
  Mark Abraham authored Dec 13, 2022
  d595fd16
- CMake: Add support for external VkFFT · 8510e4c2
  Andrey Alekseenko authored Dec 13, 2022
  8510e4c2
- Change mdrun -update auto to default to GPU · 543bdaf3
  Berk Hess authored Dec 13, 2022 and Mark Abraham committed Dec 13, 2022
  543bdaf3
- Fix clang-tidy warning by avoiding unnecessary copy · 6777de4b
  Mark Abraham authored Dec 13, 2022
  
  6777de4b
- Suppress OpenMP thread count warning for DD GPU runs · 1135284a
  Alan Gray authored Dec 13, 2022 and Andrey Alekseenko committed Dec 13, 2022
  1135284a
- Update CUDA profiler env variable detection for new tools · de85bf37
  Alan Gray authored Dec 13, 2022 and Mark Abraham committed Dec 13, 2022
  
  de85bf37
- Improve muParser detection and bumped internal version to v2.3.4 · 854835c4
  Christoph Junghans authored Dec 13, 2022 and M. Eric Irrgang committed Dec 13, 2022
  854835c4
- Updated version of dssp tool (dssp v.4) · d547b63f
  Sergey Gorelov authored Dec 13, 2022 and Magnus Lundborg committed Dec 13, 2022
  d547b63f
- SYCL: update install guide · 2d5b9966
  Andrey Alekseenko authored Dec 13, 2022 and Magnus Lundborg committed Dec 13, 2022
  2d5b9966
Dec 12, 2022
- Fix cmake issue on Cray with amdclang · a2d22544
  Szilárd Páll authored Dec 12, 2022 and Mark Abraham committed Dec 12, 2022
  a2d22544
- Update Intel GPU architecture list · a899d99f
  Andrey Alekseenko authored Dec 06, 2022 and Sebastian Wingbermühle committed Dec 12, 2022
  a899d99f
- Make MPI build support conditional on user choices. · 3ef01d3e
  M. Eric Irrgang authored Dec 12, 2022 and Andrey Alekseenko committed Dec 12, 2022
  3ef01d3e
Dec 11, 2022
- Update highlights in documentation · ccf2a64f
  Sebastian Wingbermühle authored Dec 11, 2022 and Mark Abraham committed Dec 11, 2022
  ccf2a64f
Dec 10, 2022
- Activate PME decomposition in gromacs:gcc-9-cuda-11.0.3:testMPI job · 2acdb61c
  Andrey Alekseenko authored Dec 10, 2022 and Mark Abraham committed Dec 10, 2022
  2acdb61c
Dec 09, 2022
- Remove parenthesis for pragma unroll · 0a3e24d4
  Andrey Alekseenko authored Dec 09, 2022 and Szilárd Páll committed Dec 09, 2022
  0a3e24d4
- Fix Clang-CUDA build · f4ca8db3
  Andrey Alekseenko authored Dec 08, 2022
  f4ca8db3
Dec 08, 2022
- CMake: mark some options as "advanced" · aee63f35
  Andrey Alekseenko authored Dec 08, 2022 and Mark Abraham committed Dec 08, 2022
  aee63f35
- Enable unit tests using cuFFTMp · b1040e25
  Alan Gray authored Dec 08, 2022 and Mark Abraham committed Dec 08, 2022
  b1040e25
- Update Clang-CUDA compatibility warning · 2c3b2404
  Andrey Alekseenko authored Dec 08, 2022 and Mark Abraham committed Dec 08, 2022
  2c3b2404
Dec 07, 2022
- Implement copyBetweenDeviceBuffers for SYCL · c757ce4b
  Mark Abraham authored Dec 07, 2022 and Szilárd Páll committed Dec 07, 2022
  c757ce4b
Dec 06, 2022
- Switch CUDA Sanitizer job to native CUDA build · 74c54310
  Andrey Alekseenko authored Dec 06, 2022 and Mark Abraham committed Dec 06, 2022
  74c54310
- Fix a few minor check-source notes/warnings · 1144ee3c
  Andrey Alekseenko authored Dec 06, 2022 and Mark Abraham committed Dec 06, 2022
  
  1144ee3c
- Merge release-2021 into release-2022 · e3097146
  Andrey Alekseenko authored Dec 06, 2022
  e3097146
- Fix CMake "set" error · fecc87e1
  Andrey Alekseenko authored Dec 06, 2022
  fecc87e1
- Add missing Ewald charge term with PME on GPU · 54bfe6ff
  Andrey Alekseenko authored Dec 06, 2022 and Mark Abraham committed Dec 06, 2022
  54bfe6ff
- Describe origin of linear algebra routines more clearly · baf1f8f4
  Mark Abraham authored Dec 02, 2022
  baf1f8f4
- Reasonably subdivide MPI resources for gmxapi simulations. · f3816587
  M. Eric Irrgang authored Dec 06, 2022 and Mark Abraham committed Dec 06, 2022
  f3816587
Dec 05, 2022
- Prepare branch for 2021.7 point release · 2d86fb23
  Andrey Alekseenko authored Dec 05, 2022
  2d86fb23
- CMake: Warn when hipSYCL is used with non-Clang compiler · 80e7ea9f
  Andrey Alekseenko authored Dec 04, 2022
  80e7ea9f
- Report the GPU FFT selection only on the first CMake pass · a9f7f521
  Mark Abraham authored Dec 02, 2022
  
  a9f7f521