Commits · main · BFedder / GROMACS

Browse files

Oct 20, 2022
- Introduce a new CI job that runs the build and tests on Linux ARM64 · 7c075b89
  Martin Grigorov authored Oct 20, 2022 and Mark Abraham committed Oct 20, 2022
  7c075b89
- Allow client software to inspect the CMake version used for GROMACS. · fec8364f
  M. Eric Irrgang authored Oct 20, 2022 and Andrey Alekseenko committed Oct 20, 2022
  fec8364f
- CMake hints file fix-ups. · e687229c
  M. Eric Irrgang authored Oct 20, 2022 and Paul Bauer committed Oct 20, 2022
  e687229c
- Remove enable_language for CUDA graphs enablement mechanism · 98be23ed
  Alan Gray authored Oct 20, 2022 and Andrey Alekseenko committed Oct 20, 2022
  98be23ed
Oct 19, 2022
- Unify GPU sub-group/warp size reporting · 5efa6802
  Andrey Alekseenko authored Oct 19, 2022 and Szilárd Páll committed Oct 19, 2022
  5efa6802
- Apply `black` Python reformatting. · 5b15b54b
  M. Eric Irrgang authored Oct 19, 2022 and Andrey Alekseenko committed Oct 19, 2022
  5b15b54b
- Use type-traits instead of PP for c_canSerializeDeviceInformation · 8710b109
  Andrey Alekseenko authored Oct 19, 2022 and Mark Abraham committed Oct 19, 2022
  8710b109
- SYCL: Remove some sycl::buffer legacy · 2fc0cbf1
  Andrey Alekseenko authored Oct 12, 2022
  2fc0cbf1
Oct 18, 2022
- Avoid int overflow in NBNxM gridding code · 70585a96
  Berk Hess authored Oct 18, 2022
  70585a96
Oct 17, 2022
- SYCL: Don't return an event when it's later discarded · 40e886b1
  Andrey Alekseenko authored Oct 13, 2022 and Szilárd Páll committed Oct 17, 2022
  40e886b1
- SYCL: Split fcibuf · fb3e0b96
  Roland Schulz authored Sep 13, 2022 and Szilárd Páll committed Oct 17, 2022
  fb3e0b96
Oct 15, 2022
- Keep inputrec const in minimize.cpp · a9dfb58d
  Berk Hess authored Oct 15, 2022 and Mark Abraham committed Oct 15, 2022
  a9dfb58d
Oct 14, 2022
- Show GitLab CI variables in the web interface · 1ec5a99c
  Andrey Alekseenko authored Oct 14, 2022 and Mark Abraham committed Oct 14, 2022
  1ec5a99c
- SYCL: Use early-return for all subgroup-size-dependent kernels · 5dea497b
  Andrey Alekseenko authored Oct 14, 2022
  5dea497b
- Remove clang format suppression from CUDA Graphs patch · 33761baa
  Alan Gray authored Oct 14, 2022 and Andrey Alekseenko committed Oct 14, 2022
  33761baa
Oct 13, 2022
- CUDA Graph support for GPU-resident steps · 1fdbafbc
  Alan Gray authored Oct 13, 2022 and Szilárd Páll committed Oct 13, 2022
  1fdbafbc
- Add GitHub Pull Request template asking to go to GitLab · 0e415a1d
  Andrey Alekseenko authored Oct 13, 2022 and Paul Bauer committed Oct 13, 2022
  0e415a1d
- 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