Commits · master · Bálint Soproni / GROMACS

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Apr 19, 2022
- Remove unnecessary includes of smalloc.h · 3519ca3d
  Berk Hess authored Apr 19, 2022 and M. Eric Irrgang committed Apr 19, 2022
  
  3519ca3d
Apr 12, 2022
- Initial support for RISC-V · 347bb478
  Erik Lindahl authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  347bb478
Apr 11, 2022
- Introduce gradient of affine transformation · 84767024
  Christian Blau authored Apr 11, 2022 and Paul Bauer committed Apr 11, 2022
  84767024
- Fix compiler warning · 24b8da52
  Andrey Alekseenko authored Apr 11, 2022 and Paul Bauer committed Apr 11, 2022
  24b8da52
Apr 08, 2022
- Specify the MPI scope of `gmx_check_thread_affinity_set()`. · f3036e25
  M. Eric Irrgang authored Apr 07, 2022 and Andrey Alekseenko committed Apr 08, 2022
  f3036e25
- Constrain `gmx_detect_hardware` to an appropriately scoped communicator. · 6f728ca1
  M. Eric Irrgang authored Apr 07, 2022 and Andrey Alekseenko committed Apr 08, 2022
  6f728ca1
Apr 07, 2022
- Remove `gmx_broadcast_world()` from `utility` module. · 5af09969
  M. Eric Irrgang authored Apr 07, 2022
  5af09969
Apr 06, 2022
- Removed debugging code in pull utilities · ddbea664
  Vedran Miletić authored Apr 06, 2022
  
  ddbea664
Apr 01, 2022
- Minimize toolchain specification in sample project. · aa9ad436
  M. Eric Irrgang authored Apr 01, 2022
  aa9ad436
- Update testing for client software. · 13351e85
  M. Eric Irrgang authored Apr 01, 2022
  13351e85
Mar 30, 2022
- Provide gmxapi package data file even for "editable installs" · d98d47a5
  M. Eric Irrgang authored Mar 30, 2022
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- Add pytest CLI options for pydevd. · df95f972
  M. Eric Irrgang authored Mar 30, 2022
  df95f972
Mar 17, 2022
- Apply clang-format to overlooked files. · cae8bfb0
  M. Eric Irrgang authored Mar 17, 2022
  cae8bfb0
- Fix MSVC build · 6c627036
  Andrey Alekseenko authored Mar 17, 2022 and Christian Blau committed Mar 17, 2022
  6c627036
- Use strncpy instead of strcpy. · bc44a6eb
  M. Eric Irrgang authored Mar 17, 2022
  bc44a6eb
- Apply clang-format with include sorting. · 21d738a6
  M. Eric Irrgang authored Mar 09, 2022 and Paul Bauer committed Mar 17, 2022
  21d738a6
- Let clang-format sort includes. · 3d1414df
  M. Eric Irrgang authored Mar 09, 2022 and Paul Bauer committed Mar 17, 2022
  3d1414df
- fix msvc build error densityfit test · 3407d124
  Christian Blau authored Mar 16, 2022 and Christian Blau committed Mar 17, 2022
  3407d124
Mar 16, 2022
- Fix MacOS Clang build: missing include · bb51cb31
  Andrey Alekseenko authored Mar 16, 2022 and Erik Lindahl committed Mar 16, 2022
  bb51cb31
- CUDA: Add compile-time error for FP64 instructions · a77bbb60
  Andrey Alekseenko authored Mar 16, 2022 and Magnus Lundborg committed Mar 16, 2022
  a77bbb60
- Use built-in pytest fixtures for temporary directories · 31ea1480
  M. Eric Irrgang authored Mar 16, 2022
  31ea1480
Mar 15, 2022
- density guided simulation normalisation fix: activation and release note · f8f4bec9
  Christian Blau authored Mar 15, 2022 and Joe Jordan committed Mar 15, 2022
  f8f4bec9
Mar 14, 2022
- Disentangle PME MPI buffer indices · d5372136
  Berk Hess authored Mar 11, 2022 and Andrey Alekseenko committed Mar 14, 2022
  d5372136
- density guided simulation normalisation fix: Introduce and test normalisation function · 52485920
  Christian Blau authored Mar 14, 2022 and Magnus Lundborg committed Mar 14, 2022
  52485920
Mar 11, 2022
- Add more empty domain tests to MdrunMpiTests · 5a5b1be1
  Andrey Alekseenko authored Mar 11, 2022
  5a5b1be1
- Add reference information for keywords in `gmxapi.version` · 3ef6ee3b
  M. Eric Irrgang authored Mar 11, 2022 and Christian Blau committed Mar 11, 2022
  3ef6ee3b
Mar 09, 2022
- Add missing headers. · a4b2e899
  M. Eric Irrgang authored Mar 09, 2022
  a4b2e899
- Implement repr for many more classes. · 7648c5d6
  M. Eric Irrgang authored Mar 09, 2022
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Mar 08, 2022
- Improve maintainability of `gmxapi.version` · 90737881
  M. Eric Irrgang authored Mar 08, 2022
  90737881
Mar 04, 2022
- Log hostname and SYCL driver version · 653d0b16
  Roland Schulz authored Mar 03, 2022 and Andrey Alekseenko committed Mar 04, 2022
  
  653d0b16
- Added libcp2k v9.1 testing into CI pipeline · 1cd6d80a
  Dmitry Morozov authored Mar 04, 2022 and Andrey Alekseenko committed Mar 04, 2022
  1cd6d80a
Mar 01, 2022
- Resolve "Consider making pipeline rules more robust across branches." · 2ebee7ea
  M. Eric Irrgang authored Mar 01, 2022 and Paul Bauer committed Mar 01, 2022
  2ebee7ea
Feb 28, 2022
- Fix GCC warning · fd63d5d3
  Roland Schulz authored Feb 28, 2022 and Paul Bauer committed Feb 28, 2022
  fd63d5d3
Feb 25, 2022
- Minor type hint to resolve linter warning. · 7ac4eeba
  M. Eric Irrgang authored Jan 07, 2022 and Andrey Alekseenko committed Feb 25, 2022
  
  7ac4eeba
- Make GmxApiTest respect -ntomp -ntmpi flags · 6f5c5d5c
  Andrey Alekseenko authored Feb 25, 2022 and Joe Jordan committed Feb 25, 2022
  6f5c5d5c
- Note caveats in restraintpotential.h. · 118a066a
  M. Eric Irrgang authored Dec 20, 2021 and Andrey Alekseenko committed Feb 25, 2022
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Feb 24, 2022
- Improved names in the NB FE kernel · ec228e5f
  Magnus Lundborg authored Feb 24, 2022 and Paul Bauer committed Feb 24, 2022
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- Add helpful CMake output for webpage build. · 636988f0
  M. Eric Irrgang authored Feb 23, 2022 and Paul Bauer committed Feb 24, 2022
  636988f0
- Fix pipeline rules · 84afe091
  Paul Bauer authored Feb 24, 2022
  84afe091
- Merge branch release-2022 into master · c0439ce5
  Paul Bauer authored Feb 24, 2022
  c0439ce5