Commits · main · Martin Grigorov / GROMACS

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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
- Add song lyrics cool quotes · 504fcfba
  Paul Bauer authored Sep 02, 2022
  
  504fcfba
- Make deform work in parallel · 1afa2a19
  Berk Hess authored Sep 26, 2022 and Paul Bauer committed Sep 26, 2022
  1afa2a19
Sep 23, 2022
- Use std::filesystem in more places · 6b4c0146
  Paul Bauer authored Sep 23, 2022 and Andrey Alekseenko committed Sep 23, 2022
  6b4c0146
- Optimize bonded force accumulation in SYCL kernels · 67052333
  Szilárd Páll authored Sep 23, 2022 and Paul Bauer committed Sep 23, 2022
  67052333
- SYCL: Remove support for buffers · 520676d6
  Andrey Alekseenko authored Sep 23, 2022 and Mark Abraham committed Sep 23, 2022
  520676d6
- SYCL: Remove deprecated is_host · f90417eb
  Andrey Alekseenko authored Sep 23, 2022 and Paul Bauer committed Sep 23, 2022
  f90417eb
- Avoid delayed hardware de-initialization in tests · a41c273e
  Andrey Alekseenko authored Sep 23, 2022 and M. Eric Irrgang committed Sep 23, 2022
  a41c273e
Sep 22, 2022
- Remove inappropriate `#include` · a421d1df
  M. Eric Irrgang authored Sep 22, 2022 and Paul Bauer committed Sep 22, 2022
  a421d1df
- Rename reference of master rank to main · 16f573e9
  Paul Bauer authored Sep 22, 2022 and Andrey Alekseenko committed Sep 22, 2022
  16f573e9
- Remove the deprecated ddSendrecv template · dd22262e
  Andrey Alekseenko authored Sep 22, 2022 and Mark Abraham committed Sep 22, 2022
  dd22262e
- Remove a duplicated export. · c40e470d
  M. Eric Irrgang authored Sep 22, 2022 and Andrey Alekseenko committed Sep 22, 2022
  c40e470d
- Add new cool quote · edc7e058
  Paul Bauer authored Sep 22, 2022 and Andrey Alekseenko committed Sep 22, 2022
  edc7e058
- Add missing __forceinline__ attribute in the bonded module · f7cc7c2f
  Szilárd Páll authored Sep 19, 2022 and Andrey Alekseenko committed Sep 22, 2022
  f7cc7c2f
- Fix nbnxm 2xMM energy group accumulation · b9f277e0
  Berk Hess authored Sep 20, 2022 and Paul Bauer committed Sep 22, 2022
  b9f277e0
- SYCL: Catch exception in isDeviceCompatible · 9eab63ba
  Roland Schulz authored Sep 22, 2022 and Szilárd Páll committed Sep 22, 2022
  
  9eab63ba
Sep 21, 2022
- Remove getIOpenEntry · b56a40e0
  Mark Abraham authored Sep 16, 2022 and Andrey Alekseenko committed Sep 21, 2022
  b56a40e0
- Flexible communicator management for tMPI or MPI. · bb89acc5
  M. Eric Irrgang authored Sep 21, 2022
  bb89acc5
Sep 20, 2022
- Replace t_blocka in index group handling by std containers · d7fca736
  Berk Hess authored Sep 20, 2022 and Paul Bauer committed Sep 20, 2022
  d7fca736