Commits · v2020.4 · pnorbert / GROMACS

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Oct 06, 2020
- GROMACS version 2020.4 · 4266b0bb
  Paul Bauer authored Oct 06, 2020 and Joe Jordan committed Oct 06, 2020
  View commits for tag v2020.4 v2020.4
  4266b0bb
Oct 05, 2020
- Fix debug message location · 44707dec
  Paul Bauer authored Oct 05, 2020 and Artem Zhmurov committed Oct 05, 2020
  44707dec
Oct 02, 2020
- Work-around for RDRAND returning -1 on Ryzen · 39543d3f
  Paul Bauer authored Oct 02, 2020
  39543d3f
- Fix FEP lambda interpolation for reruns · 2a017ab0
  Christian Blau authored Oct 02, 2020
  2a017ab0
Oct 01, 2020
- Fix post merge acceptance pipeline for release-2020 · 5bb43a07
  Paul Bauer authored Oct 01, 2020
  5bb43a07
- Fix the FEP lambda interpolation · 4555ffbe
  Christian Blau authored Oct 01, 2020 and Joe Jordan committed Oct 01, 2020
  4555ffbe
Sep 30, 2020
- Update CI on 2020 branch · 4b3f1386
  Paul Bauer authored Sep 30, 2020 and Joe Jordan committed Sep 30, 2020
  4b3f1386
- Fix bug resetting mdatoms masses to lambda=0 state · d1af2cb2
  Pascal Merz authored Sep 30, 2020 and Paul Bauer committed Sep 30, 2020
  d1af2cb2
Sep 29, 2020
- Don't use fah_fsync · 263a6dcf
  Artem Zhmurov authored Sep 29, 2020 and Paul Bauer committed Sep 29, 2020
  263a6dcf
Sep 28, 2020
- Change download for regressiontest away from gerrit · 08265f63
  Paul Bauer authored Sep 28, 2020
  08265f63
- Fix check for BitScanReverse64 · 6e131a74
  Mark Abraham authored Sep 28, 2020
  
  6e131a74
- Fix dispersion correction table generation · a41b39b5
  Berk Hess authored Sep 28, 2020 and Mark Abraham committed Sep 28, 2020
  a41b39b5
Sep 25, 2020
- Fix grompp group handling with frozen system · 58a8ae3d
  Berk Hess authored Sep 25, 2020
  58a8ae3d
Sep 17, 2020
- hardware: only check RDTSCP on x86 platforms · f5d13465
  Gilles Gouaillardet authored Sep 17, 2020 and Mark Abraham committed Sep 17, 2020
  f5d13465
- Add release notes · e16b0606
  David van der Spoel authored Sep 17, 2020 and Christian Blau committed Sep 17, 2020
  e16b0606
Sep 16, 2020
- Break off some tests from mdrun tests · 512ec6f4
  Paul Bauer authored Sep 15, 2020
  512ec6f4
Sep 15, 2020
- Fix missing include for MSVC build · ffe58752
  Paul Bauer authored Sep 15, 2020
  ffe58752
Sep 10, 2020
- fix check_assign_interactions_atom() · 1175f83e
  Gilles Gouaillardet authored Sep 10, 2020 and Artem Zhmurov committed Sep 10, 2020
  1175f83e
Sep 03, 2020
- Move mixplaced release notes entry · 43682693
  Szilárd Páll authored Sep 03, 2020
  43682693
- Fix bug in Lincs GPU setup · 686cec44
  Alan Gray authored Sep 03, 2020 and Mark Abraham committed Sep 03, 2020
  686cec44
Aug 28, 2020
- Updated an outdated link · 3f24dd8e
  Carsten authored Aug 28, 2020
  
  3f24dd8e
Aug 26, 2020
- Permit build with CUDA 11.0 · 8c83c4c8
  Mark Abraham authored Aug 26, 2020 and Paul Bauer committed Aug 26, 2020
  8c83c4c8
Aug 08, 2020
- Fix typo in docs · 57f140b7
  Mark Abraham authored Aug 08, 2020 and Pascal Merz committed Aug 08, 2020
  
  57f140b7
Aug 07, 2020
- Fixed the mis-fix · 93b302b3
  Christian Blau authored Aug 07, 2020 and Mark Abraham committed Aug 07, 2020
  93b302b3
Jul 31, 2020
- Release configs were using a wrong build type · 1cb19dc2
  Mark Abraham authored Jul 31, 2020
  1cb19dc2
Jul 27, 2020
- Revert "Change builds that use failing docker containers" · 24a4bba0
  Paul Bauer authored Jul 27, 2020
  24a4bba0
Jul 15, 2020
- Allow to compile template with gmx-lagacyapi enabled · 077db3ac
  Alexey Shvetsov authored Jul 15, 2020 and Mark Abraham committed Jul 15, 2020
  077db3ac
Jul 12, 2020
- CMake: add OpenMP detection to exported target · 9ad3ba76
  Christoph Junghans authored Jul 12, 2020
  
  9ad3ba76
Jul 11, 2020
- Fix libgromacs CMake target install syntax. · 2a769442
  M. Eric Irrgang authored Jul 11, 2020 and Mark Abraham committed Jul 11, 2020
  2a769442
Jul 09, 2020
- Prepare for GROMACS 2020.4 · a9fb8e50
  Paul Bauer authored Jul 03, 2020
  a9fb8e50
- 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