Commits · v2022-rc1 · jooooow / GROMACS

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Jan 25, 2022
- First 2022 release candidate · bd63e3f6
  Sebastian Wingbermühle authored Jan 25, 2022
  View commits for tag v2022-rc1 v2022-rc1
  bd63e3f6
- Fix bug in syncing with remote coordinate availability in X GPU Halo · 2ca35eab
  Alan Gray authored Jan 21, 2022 and Szilárd Páll committed Jan 25, 2022
  2ca35eab
- Merge release-2021 into release-2022 · 10246580
  Andrey Alekseenko authored Jan 25, 2022
  10246580
- Fix icx+AVX512 compiler warning · aca48ef7
  Roland Schulz authored Jan 25, 2022 and Joe Jordan committed Jan 25, 2022
  
  aca48ef7
Jan 24, 2022
- Fix two compiler warnings detected on the latest OS X version · ff233230
  Erik Lindahl authored Jan 24, 2022
  ff233230
Jan 23, 2022
- Deprecate atom mass guessing, especially in gmx rms · 19a10820
  Andrey Alekseenko authored Jan 24, 2022
  19a10820
Jan 22, 2022
- Python access to some simulation artifacts as files. · 31f6f1ea
  M. Eric Irrgang authored Jan 22, 2022 and Mark Abraham committed Jan 22, 2022
  31f6f1ea
Jan 20, 2022
- Move all jobs from "push" to "merge" pipeline · b63fe065
  Andrey Alekseenko authored Jan 20, 2022 and Joe Jordan committed Jan 20, 2022
  b63fe065
Jan 18, 2022
- Fix CMake logic error in sample_restraint. · 52b5a88d
  M. Eric Irrgang authored Jan 18, 2022 and Joe Jordan committed Jan 18, 2022
  52b5a88d
Jan 17, 2022
- Complete -nt warning change · 2411ac74
  Berk Hess authored Jan 17, 2022
  2411ac74
- Run copyrights and clang-format pre merge · b3ef828c
  Andrey Alekseenko authored Jan 17, 2022
  b3ef828c
- Do not use ObservablesReducer in constraints if running in one rank · 05356dc5
  Artem Zhmurov authored Jan 17, 2022 and Joe Jordan committed Jan 17, 2022
  05356dc5
Jan 14, 2022
- Update copyrights · 92f1d751
  Andrey Alekseenko authored Jan 14, 2022 and Paul Bauer committed Jan 14, 2022
  92f1d751
- Prepare branch for 2021.6 point release · 08bd8e90
  Sebastian Wingbermühle authored Jan 14, 2022 and Paul Bauer committed Jan 14, 2022
  08bd8e90
- GROMACS 2021.5 release · 7ba9b7d6
  Sebastian Wingbermühle authored Jan 14, 2022
  View commits for tag v2021.5 v2021.5
  7ba9b7d6
Jan 12, 2022
- Do not cast to int when making int64_t out of real · f02983b9
  Artem Zhmurov authored Jan 12, 2022
  f02983b9
Jan 11, 2022
- Improved Futures handling wrt containers. · e7da946d
  M. Eric Irrgang authored Jan 11, 2022 and Paul Bauer committed Jan 11, 2022
  e7da946d
- Use HostVector for PME CPU Force Buffer · 4e99fdaf
  Alan Gray authored Jan 11, 2022 and Paul Bauer committed Jan 11, 2022
  4e99fdaf
Jan 10, 2022
- Use persistent working buffer for rocFFT calls · 2022dafa
  Andrey Alekseenko authored Jan 10, 2022 and Mark Abraham committed Jan 10, 2022
  2022dafa
- Add brief docs on using SYCL for AMD and NVIDIA devices · f77962b4
  Andrey Alekseenko authored Jan 10, 2022 and Paul Bauer committed Jan 10, 2022
  
  f77962b4
- Fix deprecation warning with Intel oneAPI 2022.0 · 79a51bb7
  Andrey Alekseenko authored Jan 09, 2022 and Paul Bauer committed Jan 10, 2022
  
  79a51bb7
- Fix build with SYCL/DPC++ and own FFTW3 · 0475c277
  Andrey Alekseenko authored Jan 10, 2022 and Paul Bauer committed Jan 10, 2022
  0475c277
- Add LYSN to residuetype.dat · 71de6596
  Eliane Briand authored Jan 10, 2022 and Paul Bauer committed Jan 10, 2022
  71de6596
Jan 09, 2022
- Bump minimum NVIDIA hardware support · 6f394cdc
  Szilárd Páll authored Jan 05, 2022 and Paul Bauer committed Jan 09, 2022
  6f394cdc
- Fix the nbnxm kernels with <8 clusters/super-cluster · ca94cddd
  Szilárd Páll authored Jan 09, 2022 and Paul Bauer committed Jan 09, 2022
  ca94cddd
- Fix CUDA version substitution in docs · 31cc3b37
  Andrey Alekseenko authored Jan 09, 2022 and Paul Bauer committed Jan 09, 2022
  31cc3b37
Jan 05, 2022
- Add warnings if halo exchange falls back from GPU to CPU unexpectedly · 33f951f2
  Alan Gray authored Jan 05, 2022 and Szilárd Páll committed Jan 05, 2022
  33f951f2
Jan 03, 2022
- Improve some gmxapi error messages. · 575cc9d0
  M. Eric Irrgang authored Jan 03, 2022
  575cc9d0
- Make post merge acceptance work again · 63f70c39
  Paul Bauer authored Jan 03, 2022
  63f70c39
Jan 02, 2022
- Update modular simulator doxygen · e7eb874e
  Pascal Merz authored Jan 02, 2022 and Andrey Alekseenko committed Jan 02, 2022
  e7eb874e
- Update links related to ACPYPE · 99967807
  Alan S authored Jan 02, 2022 and Paul Bauer committed Jan 02, 2022
  
  99967807
Dec 26, 2021
- Make ExponentialMovingAverage test more stable · 5cc59a27
  Andrey Alekseenko authored Dec 26, 2021 and Paul Bauer committed Dec 26, 2021
  5cc59a27
Dec 22, 2021
- Fix GMX_BUILD_OWN_FFTW on ARM CPUs · 38381679
  Andrey Alekseenko authored Dec 22, 2021 and Mark Abraham committed Dec 22, 2021
  38381679
Dec 21, 2021
- Tidying and minor bug fixes. · cfc4cb34
  M. Eric Irrgang authored Dec 21, 2021 and Pascal Merz committed Dec 21, 2021
  cfc4cb34
- Note caveats when building client software in the presence of overlapping GROMACS installations. · fdfdc895
  M. Eric Irrgang authored Dec 21, 2021
  fdfdc895
Dec 20, 2021
- Fix a lot of dead links in docs · 3cd5a719
  Andrey Alekseenko authored Dec 20, 2021 and Artem Zhmurov committed Dec 20, 2021
  3cd5a719
- Rename `gmxapi.exceptions.NotImplementedError`. · f30dbf44
  M. Eric Irrgang authored Dec 20, 2021 and Joe Jordan committed Dec 20, 2021
  f30dbf44
- Do not update coordinates of frozen atoms in Parrinello Rahman barostat · d45f01b6
  Berk Hess authored Dec 20, 2021 and Andrey Alekseenko committed Dec 20, 2021
  d45f01b6
- Multiple minor changes to docs and comments · 0d6d7c20
  Andrey Alekseenko authored Dec 20, 2021 and M. Eric Irrgang committed Dec 20, 2021
  0d6d7c20
Dec 18, 2021
- Unroll middle jm loop in the nbnxm kernels on Ampere · d18f6a85
  Szilárd Páll authored Dec 18, 2021 and Andrey Alekseenko committed Dec 18, 2021
  d18f6a85