Commits · master · Roland Schulz / GROMACS

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Apr 29, 2022
- Increase sensitivity of TPI test · 2420017e
  Berk Hess authored Apr 06, 2022 and Mark Abraham committed Apr 29, 2022
  2420017e
Apr 28, 2022
- Replace part of macros in md_enums.h by functions · 0f26c51b
  Berk Hess authored Apr 28, 2022 and Paul Bauer committed Apr 28, 2022
  
  0f26c51b
- Remove dead code · 75225c9a
  Andrey Alekseenko authored Apr 28, 2022 and Paul Bauer committed Apr 28, 2022
  75225c9a
- Shorten coordination test names · 499e3d4d
  Berk Hess authored Apr 28, 2022 and Paul Bauer committed Apr 28, 2022
  499e3d4d
Apr 26, 2022
- Undo accidental revert of "Fix regression test version handling" · 127cd391
  Andrey Alekseenko authored Apr 26, 2022 and Paul Bauer committed Apr 26, 2022
  127cd391
- Remove unused fields from t_extmass and t_do_edsam · c1c704c0
  Andrey Alekseenko authored Apr 26, 2022
  c1c704c0
- Let bundled client software check for gromacs_mpi_d. · 4d500ccd
  M. Eric Irrgang authored Apr 26, 2022
  4d500ccd
- Add a missing import. · e2251178
  M. Eric Irrgang authored Apr 13, 2022
  
  e2251178
- Remove unused job tag. · 9b0a1dc2
  M. Eric Irrgang authored Apr 13, 2022
  9b0a1dc2
- Job script tidying. · a6a4f780
  M. Eric Irrgang authored Apr 13, 2022
  a6a4f780
- Increment Python package minor version. · 5bb4ba1d
  M. Eric Irrgang authored Apr 13, 2022
  5bb4ba1d
- Resolve an old "to do". · 01fd1911
  M. Eric Irrgang authored Apr 13, 2022
  01fd1911
- Remove a "to do". · c1e300ba
  M. Eric Irrgang authored Apr 13, 2022
  c1e300ba
Apr 25, 2022
- Merge release-2022 into master · 0d413246
  Paul Bauer authored Apr 25, 2022
  0d413246
Apr 22, 2022
- Prepare repo for 2022.2 release · 9ff5c75c
  Paul Bauer authored Apr 22, 2022
  9ff5c75c
- GROMACS 2022.1 patch release · 2a0f92a8
  Paul Bauer authored Apr 22, 2022
  View commits for tag v2022.1 v2022.1
  2a0f92a8
- Update reference data for Replica Exchange Equivalence tests · 6b90f0e4
  Paul Bauer authored Apr 22, 2022 and Andrey Alekseenko committed Apr 22, 2022
  6b90f0e4
- Remove nullptr dereference · 8ed64cba
  Berk Hess authored Apr 22, 2022
  8ed64cba
- Check GPU direct halo comm limitation with PME tuning · bdfdb27d
  Berk Hess authored Apr 22, 2022 and Paul Bauer committed Apr 22, 2022
  bdfdb27d
- Fix ekindata checkpointing · d4360534
  Berk Hess authored Apr 22, 2022 and Paul Bauer committed Apr 22, 2022
  d4360534
Apr 20, 2022
- Release note announce rename master to main · bd810fb4
  Christian Blau authored Apr 20, 2022
  bd810fb4
Apr 19, 2022
- Merge release-2021 into release-2022 · c3630460
  Paul Bauer authored Apr 19, 2022
  c3630460
- Correct reference manual formula for SD integrator · 2f75e6f3
  Berk Hess authored Apr 19, 2022 and Paul Bauer committed Apr 19, 2022
  2f75e6f3
- Remove unnecessary includes of smalloc.h · 3519ca3d
  Berk Hess authored Apr 19, 2022 and M. Eric Irrgang committed Apr 19, 2022
  
  3519ca3d
Apr 13, 2022
- Clarify Coulomb self terms in reference manual · e6cf6982
  Berk Hess authored Apr 13, 2022 and Paul Bauer committed Apr 13, 2022
  e6cf6982
- Fix missing GPU comm enabling in an MPI CI test · a154ed86
  Szilárd Páll authored Apr 13, 2022 and Paul Bauer committed Apr 13, 2022
  a154ed86
- Release note: Apply right force transformation in densityfitting · 4ea56fd6
  Christian Blau authored Apr 13, 2022 and Paul Bauer committed Apr 13, 2022
  4ea56fd6
- Add missing colon in bash GMXRC file · 91d0a6ac
  Paul Bauer authored Apr 13, 2022
  91d0a6ac
- Apply right force transformation in densityfitting · 8ab5704e
  Christian Blau authored Apr 13, 2022
  8ab5704e
- Allow incomplete information when extracting clusters · 6b8834da
  Paul Bauer authored Apr 13, 2022
  6b8834da
Apr 12, 2022
- Remove outdated known issue for CUDA 11.3 · c24ac3b8
  Paul Bauer authored Apr 12, 2022 and Andrey Alekseenko committed Apr 12, 2022
  c24ac3b8
- Initial support for RISC-V · 347bb478
  Erik Lindahl authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  347bb478
- Backport: Introduce gradient of affine transformation · cba4fefc
  Christian Blau authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  cba4fefc
- Remove false positives from FE excluded pair check · b2e7b512
  Berk Hess authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  b2e7b512
- Avoid abort due to high forces when using rerun · fd4550fc
  Paul Bauer authored Apr 12, 2022
  fd4550fc
- Fix g96 file writing · 8d4fe4a9
  Paul Bauer authored Apr 12, 2022 and Christian Blau committed Apr 12, 2022
  8d4fe4a9
- Disable PME GPU decomposition · 0adabe49
  Szilárd Páll authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  0adabe49
- gmx sans: Use correct scattering length for hydrogens · 185efff4
  Andrey Alekseenko authored Apr 12, 2022 and Paul Bauer committed Apr 12, 2022
  185efff4
Apr 11, 2022
- Fix mdrun energy group management · a7a94a38
  Berk Hess authored Apr 11, 2022
  a7a94a38
- Add *env* parameter to gmxapi.commandline_operation. · 4203b238
  M. Eric Irrgang authored Apr 11, 2022 and Paul Bauer committed Apr 11, 2022
  4203b238