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Oct 13, 2022
- Revert "Remove unnecessary if constexpr's from sycl nbnxmKernel" · c79e032b
  Andrey Alekseenko authored Oct 13, 2022 and Mark Abraham committed Oct 13, 2022
  c79e032b
- hipSYCL/CMake: Fix HIPSYCL_SYCLCC_EXTRA_COMPILE_OPTIONS detection · e74a3a84
  Andrey Alekseenko authored Oct 13, 2022
  e74a3a84
Oct 12, 2022
- Bump oneAPI container · 863f2676
  Andrey Alekseenko authored Oct 06, 2022 and Paul Bauer committed Oct 12, 2022
  863f2676
- Remove unnecessary if constexpr's from sycl nbnxmKernel · 41960487
  Joe Jordan authored Oct 12, 2022
  41960487
- Ensure only GPU tests are running on GPU test hosts · 9a7a891f
  Paul Bauer authored Oct 12, 2022 and Andrey Alekseenko committed Oct 12, 2022
  9a7a891f
- Remove second instance of IVec · d63e753a
  Alexey Shvetsov authored Oct 12, 2022
  d63e753a
Oct 11, 2022
- Check mkl_sycl compiles and links · e6a2a4f9
  Roland Schulz authored Oct 11, 2022 and Paul Bauer committed Oct 11, 2022
  
  e6a2a4f9
- Silence more ICPX warnings in debug mode · d4cff635
  Andrey Alekseenko authored Oct 07, 2022
  d4cff635
Oct 10, 2022
- hipSYCL: Set ffast-math and force inlining · b42e3b11
  Andrey Alekseenko authored Oct 10, 2022
  b42e3b11
- CI: Properly catch error code · 300c0763
  Andrey Alekseenko authored Oct 10, 2022 and Paul Bauer committed Oct 10, 2022
  300c0763
- hipSYCL: improve enqueueWaitEvent · 0e60fd80
  Andrey Alekseenko authored Oct 10, 2022 and Paul Bauer committed Oct 10, 2022
  0e60fd80
- Format and simplify CMakeLists · 2c307998
  Andrey Alekseenko authored Oct 10, 2022 and Paul Bauer committed Oct 10, 2022
  2c307998
Oct 09, 2022
- Fix clang-tidy · cac191bb
  Andrey Alekseenko authored Oct 09, 2022 and Sebastian Wingbermühle committed Oct 09, 2022
  cac191bb
Oct 07, 2022
- Update ci-ubuntu-20.04-gcc-11-cuda-11.4.1 container to CUDA 11.7 · df80755b
  Andrey Alekseenko authored Oct 07, 2022
  df80755b
- hipSYCL+vkFFT: Add NVIDIA support · 661d9237
  Andrey Alekseenko authored Oct 07, 2022 and Szilárd Páll committed Oct 07, 2022
  661d9237
- Update some notes in response to conversation and testing. · 80b7bd39
  M. Eric Irrgang authored Sep 30, 2022 and Andrey Alekseenko committed Oct 07, 2022
  80b7bd39
- Bump hipSYCL container · 09df5992
  Andrey Alekseenko authored Oct 07, 2022 and Szilárd Páll committed Oct 07, 2022
  09df5992
Oct 04, 2022
- Use filesystem in fileio · 97fe261c
  Paul Bauer authored Oct 04, 2022 and Andrey Alekseenko committed Oct 04, 2022
  
  97fe261c
Oct 02, 2022
- Add tests for filetype detection · cc8e1f0f
  Paul Bauer authored Oct 02, 2022 and Andrey Alekseenko committed Oct 02, 2022
  cc8e1f0f
Sep 30, 2022
- Fix typo in requirements.txt · 6574deb9
  M. Eric Irrgang authored Sep 30, 2022 and Andrey Alekseenko committed Sep 30, 2022
  6574deb9
Sep 29, 2022
- Add some suffix awareness to gmxapi. · caf523a9
  M. Eric Irrgang authored Sep 29, 2022 and Paul Bauer committed Sep 29, 2022
  caf523a9
- Enable event tracking in CUDA · 989c16ef
  Andrey Alekseenko authored Sep 29, 2022 and Paul Bauer committed Sep 29, 2022
  989c16ef
- Add VkFFT to hipSYCL HIP backend · 06df367f
  Bálint Soproni authored Sep 29, 2022 and Andrey Alekseenko committed Sep 29, 2022
  06df367f
- Merge hwe-release-2022 into main · ea3e7556
  Andrey Alekseenko authored Sep 29, 2022
  
  ea3e7556
- Silence ICPX warning in debug mode about lack of optimizations · 0e1f1e25
  Andrey Alekseenko authored Sep 29, 2022 and Paul Bauer committed Sep 29, 2022
  0e1f1e25
- Merge release-2022 into hwe-release-2022 · 080da015
  Paul Bauer authored Sep 29, 2022
  080da015
Sep 28, 2022
- Use filesystem::path for error handling · 799c685c
  Paul Bauer authored Sep 28, 2022 and Andrey Alekseenko committed Sep 28, 2022
  
  799c685c
- Properly release gmx_pme_t datastructures · bd0dfc99
  Andrey Alekseenko authored Sep 28, 2022
  bd0dfc99
- Update language and links re: gmxapi MPI integration. · 3c3fb9ec
  M. Eric Irrgang authored Sep 28, 2022 and Sebastian Wingbermühle committed Sep 28, 2022
  3c3fb9ec
- gmxapi clarifications and dependencies. · 082b70e1
  M. Eric Irrgang authored Sep 28, 2022
  082b70e1
- Make simple build use ci scripts · 03cc8ee5
  Paul Bauer authored Sep 28, 2022 and Andrey Alekseenko committed Sep 28, 2022
  03cc8ee5
Sep 27, 2022
- CI: Display full NVIDIA GPU name in the logs · e03e7e5c
  Andrey Alekseenko authored Sep 23, 2022
  e03e7e5c
- Merge release-2022 into main · 4b826f6c
  Paul Bauer authored Sep 27, 2022
  4b826f6c
Sep 26, 2022
- Use filesystem::path in testfile handling · 03297687
  Paul Bauer authored Sep 26, 2022
  
  03297687
- Use std::filesystem in preprocessing · fdaccbc8
  Paul Bauer authored Sep 26, 2022
  fdaccbc8
- SYCL: Pass ewaldLj_2 · 8619a625
  Roland Schulz authored Sep 26, 2022 and Andrey Alekseenko committed Sep 26, 2022
  8619a625
- Let gmxapi behave better when built without `mpi4py`. · 54cf1a35
  M. Eric Irrgang authored Sep 26, 2022 and Andrey Alekseenko committed Sep 26, 2022
  54cf1a35
- SYCL: Fix harmless indexing error in spline calculation · 49e1acc0
  Andrey Alekseenko authored Sep 26, 2022
  49e1acc0
- Fix nvcc args generation (again) · 88e79c5b
  Mark Abraham authored Sep 20, 2022 and Paul Bauer committed Sep 26, 2022
  88e79c5b
- Fix assertion with flexible constraints · aa5465af
  Berk Hess authored Sep 26, 2022 and Paul Bauer committed Sep 26, 2022
  aa5465af