Commits · v2021.2 · Annajiat Alim Rasel / GROMACS

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May 05, 2021
- 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
  ebae4858
- 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
  b9f8a843
- 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
Apr 26, 2021
- Fix incorrect handling of single residue chains · 7b8b611c
  Paul Bauer authored Apr 21, 2021 and Artem Zhmurov committed Apr 26, 2021
  7b8b611c
Apr 22, 2021
- Fix buffer overrun when invalid value passed to numPbcDimensions · efadaddb
  Andrey Alekseenko authored Apr 22, 2021
  efadaddb
- Fix build with gcc-11 · 0ba19f8d
  Paul Bauer authored Apr 22, 2021
  0ba19f8d
Apr 15, 2021
- Ensure coordinates are copied for dipole moment calculation · 04550aba
  Andrey Alekseenko authored Apr 15, 2021 and Paul Bauer committed Apr 15, 2021
  
  04550aba
Apr 11, 2021
- Fix Apple OpenCL build and add to CI · de140ac0
  Paul Bauer authored Apr 11, 2021 and Artem Zhmurov committed Apr 11, 2021
  
  de140ac0
- Fix compile with Intel oneAPI 2021.2 · a579a4c6
  Roland Schulz authored Apr 11, 2021 and Andrey Alekseenko committed Apr 11, 2021
  
  a579a4c6
Apr 07, 2021
- Fatal error if options are incompatible with modular and legacy schemes · 69519a8e
  Pascal Merz authored Apr 07, 2021
  69519a8e
Mar 25, 2021
- Fix webpage build · ec58f002
  Paul Bauer authored Mar 25, 2021
  ec58f002
- Fix grompp position restraint reference check · 0c7124d7
  Berk Hess authored Mar 25, 2021 and Mark Abraham committed Mar 25, 2021
  0c7124d7
Mar 23, 2021
- Fix gromos bond types · 8d151a82
  Paul Bauer authored Mar 23, 2021
  8d151a82
- Prevent creating string from nullptr in plugin loading · 28e3e9c1
  Paul Bauer authored Mar 23, 2021
  28e3e9c1
Mar 15, 2021
- Fix build for Folding@home · 71c11670
  Dmitry Moskalchuk authored Mar 15, 2021 and Mark Abraham committed Mar 15, 2021
  71c11670
- Fix OpenCL build on OSX · 90abe113
  Mark Abraham authored Mar 15, 2021
  90abe113
Mar 11, 2021
- Disable GPU update in the presence of frozen atoms · f7ecbe68
  Andrey Alekseenko authored Mar 11, 2021 and Paul Bauer committed Mar 11, 2021
  f7ecbe68
Mar 08, 2021
- Prepare branch for 2021.2 point release · a23fe1e6
  Paul Bauer authored Mar 08, 2021
  a23fe1e6
- GROMACS 2021.1 release · 7f000dcd
  Paul Bauer authored Mar 08, 2021
  View commits for tag v2021.1 v2021.1
  7f000dcd
- Fix copyright check · 0f997ad7
  Paul Bauer authored Mar 08, 2021
  0f997ad7
- Record Power9 test issues · a8010777
  Paul Bauer authored Mar 08, 2021
  a8010777
- Correct the dependencies of nblib tests · 2466bdd0
  Joe Jordan authored Mar 08, 2021 and Mark Abraham committed Mar 08, 2021
  2466bdd0
Mar 05, 2021
- Merge branch release-2020 into merge-2020-into-2021 · 874b87ab
  Paul Bauer authored Mar 04, 2021
  874b87ab
Mar 03, 2021
- GROMACS 2020.6 release · 7919cfc8
  Paul Bauer authored Mar 03, 2021
  View commits for tag v2020.6 v2020.6
  7919cfc8
- Remove velocity from partially frozen atoms in md-vv · e3381bcf
  Pascal Merz authored Mar 03, 2021 and Mark Abraham committed Mar 03, 2021
  e3381bcf
Mar 02, 2021
- Disable awh-potential=convolved when using AWH with pull and FEP · 62e69e24
  Magnus Lundborg authored Mar 02, 2021 and Mark Abraham committed Mar 02, 2021
  62e69e24
Mar 01, 2021
- Various fixes for gmx xpm2ps · a1330f89
  Mark Abraham authored Mar 01, 2021 and Andrey Alekseenko committed Mar 01, 2021
  a1330f89
- Fix mass perturbation to dH/dlambda · cf9ba2a7
  Berk Hess authored Feb 25, 2021 and Paul Bauer committed Mar 01, 2021
  cf9ba2a7
Feb 26, 2021
- Fix webpage build · 1cbc55bb
  Paul Bauer authored Feb 26, 2021
  1cbc55bb