Commits · main · Benson Muite / GROMACS

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Aug 09, 2022
- Update Python coverage 1/2 · 67e80bdf
  M. Eric Irrgang authored Aug 08, 2022 and Paul Bauer committed Aug 09, 2022
  67e80bdf
- Add weekly tests with hipSYCL on NVIDIA GPUs · 1c4b87c3
  Andrey Alekseenko authored Aug 09, 2022 and Paul Bauer committed Aug 09, 2022
  1c4b87c3
- Web style fix. · e80c745f
  M. Eric Irrgang authored Aug 08, 2022 and Paul Bauer committed Aug 09, 2022
  e80c745f
- Docs: update some links, remove some references to 4.5 · 48cf761a
  Andrey Alekseenko authored Aug 09, 2022 and Paul Bauer committed Aug 09, 2022
  48cf761a
- Fixes and improvements in PME cycle counters · 54cade2b
  Gaurav Garg authored Aug 09, 2022 and Paul Bauer committed Aug 09, 2022
  54cade2b
- Use furo theme for sphinx docs. · a080a06d
  M. Eric Irrgang authored Aug 09, 2022 and Andrey Alekseenko committed Aug 09, 2022
  a080a06d
Aug 08, 2022
- CI/webpage: Catch more Sphinx errors · 0fc7e64a
  Andrey Alekseenko authored Aug 08, 2022
  0fc7e64a
- Get rid of includesorter.py · 50c1b967
  Andrey Alekseenko authored Aug 08, 2022 and Paul Bauer committed Aug 08, 2022
  50c1b967
- oneAPI: Add -fsycl-device-code-split to linker · 9377b8dd
  Andrey Alekseenko authored Aug 08, 2022 and Paul Bauer committed Aug 08, 2022
  9377b8dd
- Resolve "Missing logic in `get_cp2k_packages()` helper." · 30240e25
  M. Eric Irrgang authored Aug 08, 2022 and Paul Bauer committed Aug 08, 2022
  30240e25
- List the 2022 patch release notes in the right place. · e7da1659
  M. Eric Irrgang authored Aug 08, 2022
  e7da1659
- Fix the distinction in doctrees for sphinx build types. · 876a35a0
  M. Eric Irrgang authored Aug 08, 2022
  876a35a0
- Remove outdated nstcalcenergy value automation · 1d0bce7a
  Berk Hess authored Aug 08, 2022 and Paul Bauer committed Aug 08, 2022
  1d0bce7a
Aug 06, 2022
- Minor install doc update. · 97efa755
  M. Eric Irrgang authored Aug 05, 2022 and Andrey Alekseenko committed Aug 06, 2022
  97efa755
- Normalize references to the release notes. · cd5333e1
  M. Eric Irrgang authored Aug 06, 2022 and Andrey Alekseenko committed Aug 06, 2022
  cd5333e1
Aug 05, 2022
- Merge hwe-release-2022 into main · 232b98e0
  Paul Bauer authored Aug 05, 2022
  
  232b98e0
Aug 04, 2022
- Resolve "Add `directory` output to `gmxapi.mdrun` to publish working directory path." · 6848d11e
  M. Eric Irrgang authored Aug 04, 2022 and Paul Bauer committed Aug 04, 2022
  6848d11e
- Merge release-2022 into hwe-release-2022 · 92777b88
  Paul Bauer authored Aug 04, 2022
  
  92777b88
- Fix broken labels. · 3a8bf751
  M. Eric Irrgang authored Aug 04, 2022 and Andrey Alekseenko committed Aug 04, 2022
  3a8bf751
- Modernize legend writing for xvg files · 30731788
  Paul Bauer authored Aug 04, 2022 and Mark Abraham committed Aug 04, 2022
  30731788
Aug 03, 2022
- Fix a few issues discovered by GCC 12.1 · 42761670
  Andrey Alekseenko authored Aug 03, 2022 and Paul Bauer committed Aug 03, 2022
  42761670
- Use Matrix3x3 in BoxDeformation · 4914fc78
  Mark Abraham authored Aug 03, 2022 and Paul Bauer committed Aug 03, 2022
  4914fc78
- Remove some dead code · 93a6ab4f
  Andrey Alekseenko authored Aug 03, 2022 and Paul Bauer committed Aug 03, 2022
  93a6ab4f
- Resolve some deprecation warnings for gmxapi 0.4+. · 0fa12fab
  M. Eric Irrgang authored Aug 03, 2022 and Paul Bauer committed Aug 03, 2022
  0fa12fab
- CI: Allow merging without CUDA tests · 61e9a17d
  Andrey Alekseenko authored Aug 03, 2022 and Paul Bauer committed Aug 03, 2022
  61e9a17d
Aug 02, 2022
- Add missing "#include". · 615280ce
  M. Eric Irrgang authored Aug 01, 2022
  615280ce
Jul 29, 2022
- Allow clang-tidy job to time out · aa0da387
  Paul Bauer authored Jul 29, 2022 and Mark Abraham committed Jul 29, 2022
  aa0da387
- Fix the extlinks caption string. · b99ded57
  M. Eric Irrgang authored Jul 29, 2022 and Mark Abraham committed Jul 29, 2022
  b99ded57
- Modify rules for running nightly builds · bf43e329
  Paul Bauer authored Jul 29, 2022
  bf43e329
- Improved SYCL flag handling · dea311aa
  Mark Abraham authored Jul 29, 2022 and Paul Bauer committed Jul 29, 2022
  dea311aa
- Update output of webpage test job. · 9c87c799
  M. Eric Irrgang authored Jul 29, 2022 and Andrey Alekseenko committed Jul 29, 2022
  9c87c799
- SYCL: detect and report NVIDIA and AMD compute architecture · 5395a2c6
  Andrey Alekseenko authored Jul 29, 2022 and Paul Bauer committed Jul 29, 2022
  5395a2c6
Jul 28, 2022
- Merge hwe-release-2022' into main · bc256825
  Andrey Alekseenko authored Jul 28, 2022
  bc256825
- Don't specify html_static_path. · 35157f90
  M. Eric Irrgang authored Jul 28, 2022 and Paul Bauer committed Jul 28, 2022
  35157f90
- Update oneAPI container to 2022.1 · 36acd5d9
  Mark Abraham authored Jul 28, 2022 and Paul Bauer committed Jul 28, 2022
  36acd5d9
- GPU F Halo: don't wait for local force copy when there is none · 410f029d
  Andrey Alekseenko authored Jul 28, 2022
  410f029d
- Disable LevelZero tests · b982cd3e
  Andrey Alekseenko authored Jul 27, 2022 and Mark Abraham committed Jul 28, 2022
  b982cd3e
- Fix clang -Winvalid-noreturn warning · 7d6c0d67
  Andrey Alekseenko authored Jul 27, 2022 and Mark Abraham committed Jul 28, 2022
  7d6c0d67
- SYCL: fix HostAllocator test · fc29cb48
  Andrey Alekseenko authored Jul 28, 2022
  fc29cb48
- SYCL: Fix ROCFFT crash · b3a36909
  Andrey Alekseenko authored Jul 28, 2022 and Paul Bauer committed Jul 28, 2022
  b3a36909