Commits · v2020.3 · pnorbert / GROMACS

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Jul 09, 2020
- GROMACS version 2020.3 · f5d70aba
  Paul Bauer authored Jul 09, 2020
  View commits for tag v2020.3 v2020.3
  f5d70aba
Jul 03, 2020
- Fix segfault in gmx genrestr. · ff41a4a4
  Kevin Boyd authored Jul 03, 2020 and Christian Blau committed Jul 03, 2020
  ff41a4a4
Jul 01, 2020
- Change builds that use failing docker containers · ff579ae8
  Paul Bauer authored Jul 01, 2020 and Magnus Lundborg committed Jul 01, 2020
  ff579ae8
Jun 26, 2020
- Make DSSP default path configurable · cede9c8e
  Paul Bauer authored Jun 26, 2020
  cede9c8e
Jun 22, 2020
- Fix tpxio function type update table · 6dc22e0b
  Berk Hess authored Jun 22, 2020
  6dc22e0b
Jun 16, 2020
- Add missing end-of-line in the GPU update assignment error message · eb7fd37e
  Artem Zhmurov authored Jun 16, 2020
  
  eb7fd37e
Jun 12, 2020
- Fix false initialization values in gmx hbond · d57c00bb
  Paul Bauer authored Jun 12, 2020 and Christian Blau committed Jun 12, 2020
  d57c00bb
Jun 11, 2020
- Fix false initialization values in gmx hbond · 657bfbda
  Paul Bauer authored Jun 11, 2020
  657bfbda
Jun 10, 2020
- Proper fix for gmx do_dssp · 7cd10c44
  Paul Bauer authored Jun 10, 2020
  7cd10c44
Jun 05, 2020
- Fix segmentation fault when reading energy terms · ffc9815e
  Paul Bauer authored Jun 05, 2020
  ffc9815e
- Make a error message less confusing · 667580fc
  Artem Zhmurov authored Jun 05, 2020 and Paul Bauer committed Jun 05, 2020
  667580fc
Jun 04, 2020
- Update the release notes · bc364653
  Artem Zhmurov authored Jun 04, 2020
  bc364653
- Remove the c++14 flag for CUDA builds on Windows. This flag is no longer... · 7867652f
  Terry Mahaffey authored Jun 04, 2020 and Paul Bauer committed Jun 04, 2020
  7867652f
May 29, 2020
- Correct regular expression for clang-tidy.sh · b1d53451
  Paul Bauer authored May 29, 2020 and M. Eric Irrgang committed May 29, 2020
  b1d53451
May 25, 2020
- Reduce console log output from sample_restraint tests. · e379b3ea
  M. Eric Irrgang authored May 14, 2020 and M. Eric Irrgang committed May 25, 2020
  e379b3ea
May 24, 2020
- Enable MPI ensemble testing for gmxapi. · c1fe162a
  M. Eric Irrgang authored May 22, 2020 and Mark Abraham committed May 24, 2020
  c1fe162a
May 23, 2020
- Fix small typo in gmx 2020 release notes · 74252963
  Kevin Boyd authored May 22, 2020
  
  74252963
May 22, 2020
- Avoid parsing of fatalerror.cpp as lint failure · 02f5ab14
  Paul Bauer authored May 22, 2020
  02f5ab14
May 21, 2020
- Normalize gmxapi related release-2020 job logic. · 37759e0d
  M. Eric Irrgang authored Apr 13, 2020
  37759e0d
May 11, 2020
- Fix Clang Cuda flags · 3c325b04
  Roland Schulz authored May 11, 2020
  3c325b04
- Fix Clang CUDA for Clang>=9 · 1ab9d068
  Roland Schulz authored May 10, 2020
  1ab9d068
May 07, 2020
- Avoid warning during PME tuning · 428ed5d6
  Berk Hess authored May 07, 2020 and Paul Bauer committed May 07, 2020
  428ed5d6
May 05, 2020
- Fix copyright · 0f2c330f
  Paul Bauer authored May 05, 2020
  0f2c330f
May 04, 2020
- Fix cmake error: Mixed styles of target_link_libraries signatures · 90e19427
  Paul Bauer authored May 04, 2020 and Mark Abraham committed May 04, 2020
  90e19427
May 01, 2020
- Prepare for 2020.3 · 1245ef41
  Paul Bauer authored Apr 29, 2020
  1245ef41
Apr 30, 2020
- GROMACS version 2020.2 · 5e788350
  Paul Bauer authored Apr 29, 2020
  View commits for tag v2020.2 v2020.2
  5e788350
- Print base commit for source linters · 80a244c4
  Paul Bauer authored Apr 29, 2020
  80a244c4
- Fix incorrect header and linter scripts · c555120d
  Paul Bauer authored Apr 30, 2020
  c555120d
- Disallow combination of gcc > 9 and IBM_VSX · 60a138c5
  Paul Bauer authored Apr 30, 2020
  60a138c5
- Fix compiler flag reporting · fa5a87d9
  Mark Abraham authored Apr 30, 2020 and Paul Bauer committed Apr 30, 2020
  fa5a87d9
Apr 29, 2020
- Fix the number of steps check when checkpoint is loaded · e672c15f
  Artem Zhmurov authored Apr 29, 2020
  e672c15f
- Use test conversion script from source · 3e68aecb
  Paul Bauer authored Apr 29, 2020
  3e68aecb
- Baseline commit · 10893af7
  Mark Abraham authored Apr 29, 2020 and Paul Bauer committed Apr 29, 2020
  10893af7
Apr 28, 2020
- Add clang WA · 30e28dc3
  Roland Schulz authored Apr 26, 2020 and Mark Abraham committed Apr 28, 2020
  
  30e28dc3
- Fix MSVC 2019 test failures · 81cb8a07
  Roland Schulz authored Apr 26, 2020 and Mark Abraham committed Apr 28, 2020
  81cb8a07
Apr 27, 2020
- Fix the removal of COM velocity in case of GPU update · 7b9c6af3
  Artem Zhmurov authored Apr 27, 2020 and Mark Abraham committed Apr 27, 2020
  7b9c6af3
- Fix segmentation fault in do_dssp · f3c08f93
  Paul Bauer authored Apr 27, 2020 and Mark Abraham committed Apr 27, 2020
  f3c08f93
- Build python package for documentation builds · 3735615b
  Paul Bauer authored Apr 27, 2020
  3735615b
- Fix warning for return type · 0a5d6cf7
  Paul Bauer authored Apr 27, 2020
  0a5d6cf7
- Fix bug in source verification on Windows · b00211d5
  Paul Bauer authored Apr 24, 2020
  b00211d5