Commits · v2021.3-sycl · Brian Andrews / GROMACS

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Sep 16, 2021
- Merge tag 'v2021.3' into sycl-release-2021 · 0aea5c2b
  Andrey Alekseenko authored Sep 16, 2021
  View commits for tag v2021.3-sycl v2021.3-sycl
  0aea5c2b
Aug 18, 2021
- Prepares for the GROMACS 2021.3 release · 11266ae7
  Sebastian Wingbermühle authored Aug 17, 2021 and Mark Abraham committed Aug 18, 2021
  
  View commits for tag v2021.3 v2021.3
  11266ae7
- Ensure restart with update groups always works · cec56078
  Mark Abraham authored Aug 18, 2021
  
  cec56078
- Fix mdrun -ddorder pp_pme · 81327ca7
  Berk Hess authored Aug 18, 2021 and Mark Abraham committed Aug 18, 2021
  
  81327ca7
Aug 17, 2021
- Make ExpfitTest.EffnERREST well defined · f3adc2fa
  Andrey Alekseenko authored Jul 01, 2021 and Artem Zhmurov committed Aug 17, 2021
  f3adc2fa
Aug 12, 2021
- Fix bugs in gmx chi and gmx angle · 1ba341e0
  Mark Abraham authored Aug 12, 2021 and Andrey Alekseenko committed Aug 12, 2021
  1ba341e0
Aug 11, 2021
- Allow gmxapi Python package to build with all 2021 releases. · 1894e04d
  M. Eric Irrgang authored Aug 11, 2021
  
  1894e04d
Aug 06, 2021
- Add a LICENSE file for gmxapi. · 06422e48
  M. Eric Irrgang authored Aug 05, 2021 and Mark Abraham committed Aug 06, 2021
  06422e48
Aug 05, 2021
- Add `long_description` to gmxapi package. · ea6a61fa
  M. Eric Irrgang authored Jul 23, 2021
  ea6a61fa
Jul 02, 2021
- Revert "GROMACS 2021.3 release" · 12f8da3e
  Berk Hess authored Jul 02, 2021
  12f8da3e
Jul 01, 2021
- GROMACS 2021.3 release · c83234f6
  Berk Hess authored Jul 01, 2021
  
  c83234f6
Jun 28, 2021
- Restore gmxapi._gmxapi.add_mdmodule() Python functionality. · 62bd9797
  M. Eric Irrgang authored Jun 28, 2021 and Paul Bauer committed Jun 28, 2021
  
  62bd9797
Jun 21, 2021
- Reworked convert-tpr runtime extension · eb5870d0
  Eliane Briand authored May 28, 2021 and Andrey Alekseenko committed Jun 21, 2021
  eb5870d0
Jun 18, 2021
- Minor docs fixes · 8ecdcb6b
  Andrey Alekseenko authored Jun 19, 2021
  8ecdcb6b
- Allow to build and install nblib and gmxapi without GMX TESTS enabled · 6a8cd08f
  Alexey Shvetsov authored Jun 18, 2021 and Mark Abraham committed Jun 18, 2021
  
  6a8cd08f
Jun 16, 2021
- Fix reporting of quadrupole moment · d3678ee3
  Mark Abraham authored Jun 16, 2021 and Paul Bauer committed Jun 16, 2021
  
  d3678ee3
Jun 01, 2021
- Fix gmx nmr -viol option · f293eec9
  Paul Bauer authored Jun 01, 2021
  
  f293eec9
May 27, 2021
- Add AWH references · 18af0ed7
  Berk Hess authored May 27, 2021 and Mark Abraham committed May 27, 2021
  
  18af0ed7
May 24, 2021
- Fix incorrectly sized ga2la hash table · 29cf9aea
  Berk Hess authored May 24, 2021 and Paul Bauer committed May 24, 2021
  
  29cf9aea
May 19, 2021
- Remove accidental use of RDTSCP with GMX_USE_RDTSCP=off · cde57bea
  Andrey Alekseenko authored May 19, 2021 and Artem Zhmurov committed May 19, 2021
  
  cde57bea
May 18, 2021
- Fix build with clang-cuda · fe2e63b7
  Roland Schulz authored May 17, 2021 and Andrey Alekseenko committed May 18, 2021
  
  fe2e63b7
May 17, 2021
- Fix webpage build · e61cf953
  Paul Bauer authored May 17, 2021
  
  e61cf953
- Add missing release note · 5ac883af
  Paul Bauer authored May 17, 2021
  5ac883af
May 10, 2021
- Merge release-2021 into sycl-release-2021 · 78561c15
  Roland Schulz authored May 10, 2021 and Mark Abraham committed May 10, 2021
  
  View commits for tag v2021.2-sycl v2021.2-sycl
  78561c15
- Make python check if modules are available for checksumming · 92e6f702
  Paul Bauer authored May 10, 2021 and Szilárd Páll committed May 10, 2021
  
  92e6f702
May 05, 2021
- Prepare branch for 2021.2 point release · d09f2a36
  Paul Bauer authored May 05, 2021
  d09f2a36
- GROMACS 2021.2 release · ee549efd
  Paul Bauer authored May 05, 2021
  
  View commits for tag v2021.2 v2021.2
  ee549efd
- Fix include order · aa000c46
  Paul Bauer authored May 05, 2021
  aa000c46
- Zero modular simulator total energy · 3fbb6ec2
  Pascal Merz authored May 05, 2021 and Mark Abraham committed May 05, 2021
  
  3fbb6ec2
- Restore pull output to rerun · ebae4858
  Mark Abraham authored May 05, 2021
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- Fix compile with IntelLLVM and cmake 3.20 · 5d2d4769
  Roland Schulz authored May 04, 2021
  
  5d2d4769
May 04, 2021
- Add known issues to user guide · d8c55af7
  Paul Bauer authored May 04, 2021 and Mark Abraham committed May 04, 2021
  
  d8c55af7
May 03, 2021
- Fix copyright year · 0aed6084
  Artem Zhmurov authored May 03, 2021
  0aed6084
- Respect umask when creating temporary file · d76ab996
  Mark Abraham authored May 03, 2021 and Artem Zhmurov committed May 03, 2021
  
  d76ab996
- Mention the users forums on the user-guide front page · 363b356f
  Szilárd Páll authored May 03, 2021
  363b356f
- Fully define IndexGroupsAndNames · 84db0f3a
  Mark Abraham authored May 03, 2021 and Paul Bauer committed May 03, 2021
  
  84db0f3a
- Allow using CPU PME with DD and GPU update · fcd9feb7
  Szilárd Páll authored May 03, 2021 and Paul Bauer committed May 03, 2021
  
  fcd9feb7
Apr 30, 2021
- Prohibit SETTLE interactions on atoms with perturbed masses · b9f8a843
  Mark Abraham authored Apr 30, 2021 and Berk Hess committed Apr 30, 2021
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- fix build on F34 · 97065e94
  Christoph Junghans authored Apr 30, 2021 and Mark Abraham committed Apr 30, 2021
  
  97065e94
- Temporarily lift requirement to detect GPUs in CI · b5f89c17
  Mark Abraham authored Apr 30, 2021
  
  b5f89c17