Commits · main · Joris Dalderup / GROMACS

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Jan 16, 2023
- Add test timeout factor · 53deabee
  Andrey Alekseenko authored Jan 16, 2023 and Mark Abraham committed Jan 16, 2023
  53deabee
Dec 27, 2022
- Merge release-2023 into main · 70b6999d
  Andrey Alekseenko authored Dec 27, 2022
  70b6999d
- Barrier after stream fork in graph capture · 3bce9446
  Alan Gray authored Dec 27, 2022 and M. Eric Irrgang committed Dec 27, 2022
  3bce9446
- Simplify a problematic CMake expression. · 498ae779
  M. Eric Irrgang authored Dec 27, 2022
  498ae779
- Bump ci-ubuntu-20.04-gcc-11 to ci-ubuntu-22.04-gcc-12 · 4d66e14a
  Andrey Alekseenko authored Dec 27, 2022 and M. Eric Irrgang committed Dec 27, 2022
  4d66e14a
Dec 20, 2022
- Fix Doxygen for iframeconverter.h · bb36deea
  Andrey Alekseenko authored Dec 20, 2022
  bb36deea
Dec 19, 2022
- Fix multiple minor typos in docs and messages · 90b585a8
  Andrey Alekseenko authored Dec 19, 2022 and Mark Abraham committed Dec 19, 2022
  90b585a8
- Update gmxapi Python version suffix · a66f7d69
  M. Eric Irrgang authored Dec 19, 2022 and Mark Abraham committed Dec 19, 2022
  a66f7d69
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
- Initial change of energyanalysis framework · e7e04a33
  Paul Bauer authored Dec 13, 2022 and Magnus Lundborg committed Dec 13, 2022
  e7e04a33
- 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
- Enable plantuml diagrams in automated doc builds. · 83d2c8b7
  M. Eric Irrgang authored Dec 11, 2022 and Mark Abraham committed Dec 11, 2022
  83d2c8b7
- 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
- Update eigensolver documentation in header file · 71ad796f
  Cathrine Bergh authored Dec 07, 2022 and Andrey Alekseenko committed Dec 07, 2022
  71ad796f