Commits · v2021 · googyer / GROMACS

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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
Jan 27, 2021
- SYCL: fix typo in a test and clean-up non-standard-compliant code · 8d151edb
  Andrey Alekseenko authored Jan 27, 2021
  8d151edb
- Test python 3.9.1 · a1a3bbeb
  Mark Abraham authored Jan 27, 2021 and Paul Bauer committed Jan 27, 2021
  a1a3bbeb
- Clarify lambda vector usage with figure in manual · 6de3cc05
  Christian Blau authored Jun 02, 2020 and Artem Zhmurov committed Jan 27, 2021
  6de3cc05
Jan 26, 2021
- Add new sample script for listed forces · 963df48d
  Paul Bauer authored Jan 26, 2021
  963df48d
- Change default Ewald kernel to tabulated on NVIDIA CC 7.0 · 8437de31
  Szilárd Páll authored Jan 26, 2021 and Paul Bauer committed Jan 26, 2021
  8437de31
- Fix default for xpm2gmx tick-mark spacings · 8014b6a4
  Mark Abraham authored Jan 26, 2021 and Paul Bauer committed Jan 26, 2021
  8014b6a4
- Enable grompp to read virtual_site1 · 13cadb39
  Pascal Merz authored Jan 26, 2021 and Paul Bauer committed Jan 26, 2021
  13cadb39
- Add necessary dependence of sample test on check-nblib · 44c40633
  Joe Jordan authored Jan 26, 2021
  44c40633
- Stop installing NB-LIB argon-forces-integration binary · da0e4821
  Mark Abraham authored Jan 25, 2021 and Artem Zhmurov committed Jan 26, 2021
  da0e4821
Jan 25, 2021
- Use ctest better to run NB-LIB sample code as a test · 9fa8472e
  Mark Abraham authored Jan 25, 2021
  9fa8472e
- Update self-documentation in admin/git-pre-commit · c74c7bd0
  Andrey Alekseenko authored Jan 25, 2021
  
  c74c7bd0
- Log progress from gmx msd better · 27afb471
  Mark Abraham authored Jan 25, 2021 and Paul Bauer committed Jan 25, 2021
  27afb471
- Check availability of compile flags at cmake time · 01fa5dff
  Joe Jordan authored Jan 25, 2021
  01fa5dff
- Rename DefaultAngle to HarmonicAngleType in nblib listed forces · 269e0cc4
  Joe Jordan authored Jan 25, 2021 and Joe Jordan committed Jan 25, 2021
  269e0cc4
- MTS release note · 7319fb93
  Berk Hess authored Jan 25, 2021 and Paul Bauer committed Jan 25, 2021
  
  7319fb93
Jan 24, 2021
- Update Dockerfiles for Python subpackages. · 6387714c
  M. Eric Irrgang authored Jan 24, 2021 and Christian Blau committed Jan 24, 2021
  6387714c
- Finalize gmxapi Python package version 0.2. · 62bc5b45
  M. Eric Irrgang authored Jan 24, 2021
  
  62bc5b45
Jan 22, 2021
- Disable CUDA textures also on NVIDIA Ampere A100 · 55cd57a7
  Szilárd Páll authored Jan 22, 2021
  55cd57a7
Jan 21, 2021
- Ensure residue name used by pdb2gmx matches rtp name · 4305903e
  Mark Abraham authored Jan 21, 2021 and Artem Zhmurov committed Jan 21, 2021
  4305903e
- Keep the number of tMPI ranks consistent with the number of GPUs · a83b8d94
  Andrey Alekseenko authored Jan 21, 2021 and Mark Abraham committed Jan 21, 2021
  a83b8d94
- Suggest a workaround for pulling with -deffnm · 201da8c5
  Mark Abraham authored Jan 20, 2021 and Artem Zhmurov committed Jan 21, 2021
  201da8c5
Jan 20, 2021
- Use correct python interpreter cmake check · cc811335
  Paul Bauer authored Jan 20, 2021
  cc811335
- Describe the configured precision correctly for mdrun · a664b9d7
  Mark Abraham authored Jan 19, 2021 and Artem Zhmurov committed Jan 20, 2021
  a664b9d7
- NBLIB: Remove preprocessor macros · 49a92447
  Paul Bauer authored Jan 13, 2021 and Artem Zhmurov committed Jan 20, 2021
  49a92447
- Fix TPR handling for older versions. · 9ecf9141
  Paul Bauer authored Jan 20, 2021 and Artem Zhmurov committed Jan 20, 2021
  9ecf9141
- Fix checksumming code · 01304e19
  Paul Bauer authored Jan 19, 2021 and Artem Zhmurov committed Jan 20, 2021
  01304e19
- Fix PaddedVector move constructor · 384eaa1f
  Mark Abraham authored Jan 20, 2021 and Artem Zhmurov committed Jan 20, 2021
  384eaa1f
- Report hwloc 1.x deprecation only when found · 0155edf7
  Mark Abraham authored Jan 19, 2021 and Artem Zhmurov committed Jan 20, 2021
  0155edf7
Jan 19, 2021
- Change default MTS force group selection · dee34c9c
  Berk Hess authored Jan 19, 2021 and Artem Zhmurov committed Jan 19, 2021
  dee34c9c
- Disable CUDA textures on NVIDIA Volta · 3e52c82b
  Szilárd Páll authored Jan 19, 2021 and Paul Bauer committed Jan 19, 2021
  3e52c82b
- Deprecate mdrun -deffnm · 7f06d157
  Mark Abraham authored Jan 13, 2021 and Paul Bauer committed Jan 19, 2021
  7f06d157
- Fix modular simulator log writing in fresh simulation starts with nstlog == 0 · 7d59f6b9
  Pascal Merz authored Jan 19, 2021 and Paul Bauer committed Jan 19, 2021
  7d59f6b9
- Add G. Gouaillardet to the list of contributors · 182d3959
  Szilárd Páll authored Jan 19, 2021 and Paul Bauer committed Jan 19, 2021
  
  182d3959
Jan 12, 2021
- Avoid NMR restraints calls for MTS levels > 0 · 5f13edf9
  Berk Hess authored Jan 12, 2021 and Paul Bauer committed Jan 12, 2021
  5f13edf9
Jan 09, 2021
- densityfit: Fix typo in use of iterators · b18027e2
  Andrey Alekseenko authored Jan 09, 2021
  b18027e2