Commits · v2021.1 · Timothy Bergstresser / gnome-gromacs

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Mar 08, 2021
- 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
- Fix MiMiC with vsites · 0f74f8a2
  Mark Abraham authored Feb 26, 2021 and Paul Bauer committed Feb 26, 2021
  0f74f8a2
- Introduce a check (in grompp) that AWH FEP sampling is OK · feca1cf5
  Magnus Lundborg authored Feb 19, 2021 and Mark Abraham committed Feb 26, 2021
  feca1cf5
Feb 25, 2021
- Disable cos acceleration for non leap-frog code paths · 6c10c446
  Pascal Merz authored Feb 10, 2021
  6c10c446
Feb 23, 2021
- Fix range check bug in gmx covar · 1254c21e
  Paul Bauer authored Feb 09, 2021 and Mark Abraham committed Feb 23, 2021
  1254c21e
Feb 19, 2021
- Correct docs and add safeguard for non-pulsed electric field · d8cd16f8
  Andrey Alekseenko authored Feb 19, 2021
  d8cd16f8
Feb 12, 2021
- Changes from !1119 · ab0025d1
  Jan-Oliver Joswig authored Feb 12, 2021
  
  ab0025d1
Feb 11, 2021
- Use GmxManageMPI variables for gmxapi. · 8b69e10f
  M. Eric Irrgang authored Feb 08, 2021 and Mark Abraham committed Feb 11, 2021
  8b69e10f
Feb 10, 2021
- Fix gmx_rmpbc_init with InteractionDefinitions · 3afdf9b0
  Berk Hess authored Feb 10, 2021
  3afdf9b0
- Fix llvm build in docker container · 52919f4f
  Paul Bauer authored Feb 10, 2021 and Mark Abraham committed Feb 10, 2021
  52919f4f
Feb 09, 2021
- Fix clang-format · 6fe9faa1
  Artem Zhmurov authored Feb 09, 2021
  6fe9faa1
- Fix range check bug in gmx covar · 2d567afa
  Paul Bauer authored Feb 09, 2021 and Artem Zhmurov committed Feb 09, 2021
  2d567afa
Feb 08, 2021
- Tag images on the branch as release-2021 · 094f0f6e
  Paul Bauer authored Feb 08, 2021 and Mark Abraham committed Feb 08, 2021
  094f0f6e
Feb 05, 2021
- Ensure GoogleTest builds properly · 1b4b320c
  Mark Abraham authored Feb 05, 2021 and Paul Bauer committed Feb 05, 2021
  1b4b320c
- Updated logos · 33e4bac4
  Cathrine Bergh authored Feb 05, 2021 and Paul Bauer committed Feb 05, 2021
  
  33e4bac4
Feb 04, 2021
- Define M_PI when it is not defined · 3f5a41c9
  Mark Abraham authored Feb 03, 2021 and Joe Jordan committed Feb 04, 2021
  3f5a41c9
- Fix refactoring issue · bcb91598
  Mark Abraham authored Feb 03, 2021 and Paul Bauer committed Feb 04, 2021
  bcb91598
Feb 03, 2021
- Fix handling of tip4p in pdb2gmx · 001c0ef6
  Mark Abraham authored Feb 03, 2021 and Pascal Merz committed Feb 03, 2021
  001c0ef6
- Initialize rollingPruningNumParts in init_plist · 7b33a6c6
  Andrey Alekseenko authored Feb 03, 2021 and Mark Abraham committed Feb 03, 2021
  7b33a6c6
Feb 02, 2021
- Improve DLB recommendation · e071d94f
  Szilárd Páll authored Feb 02, 2021 and Andrey Alekseenko committed Feb 02, 2021
  e071d94f
- Fix compiler-version checks for C++17 requirements · 45c0f3ea
  Mark Abraham authored Feb 02, 2021
  45c0f3ea
Feb 01, 2021
- Add necessary include · eb3d3907
  Mark Abraham authored Feb 01, 2021 and Paul Bauer committed Feb 01, 2021
  eb3d3907
Jan 29, 2021
- Update release note on QM/MM deprication · f36420ba
  Christian Blau authored Jan 29, 2021 and Artem Zhmurov committed Jan 29, 2021
  f36420ba
- Improve CUDA codegen flags · 380aa56f
  Szilárd Páll authored Jan 29, 2021 and Paul Bauer committed Jan 29, 2021
  380aa56f
- Prepare for first 2021 patch release · 044f85d9
  Paul Bauer authored Jan 29, 2021 and Mark Abraham committed Jan 29, 2021
  044f85d9
Jan 28, 2021
- GROMACS 2021 release · 6a0b0c45
  Paul Bauer authored Jan 28, 2021
  View commits for tag v2021 v2021
  6a0b0c45
- Fix NB-LIB copyright · 003f6bbb
  Paul Bauer authored Jan 28, 2021 and Andrey Alekseenko committed Jan 28, 2021
  003f6bbb
- Fix formatting in random/seed.cpp · 2c13f529
  Paul Bauer authored Jan 28, 2021
  2c13f529
- Fix failing listed-forces test · c0064264
  kanduri authored Jan 28, 2021 and Paul Bauer committed Jan 28, 2021
  
  c0064264
- Reintroduce CI job descriptions · 43e6d86f
  Andrey Alekseenko authored Jan 28, 2021 and Paul Bauer committed Jan 28, 2021
  43e6d86f