Commits · v2021-beta3 · jooooow / GROMACS

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Dec 02, 2020
- Third GROMACS 2021 beta release · da553d27
  Paul Bauer authored Dec 02, 2020 and Szilárd Páll committed Dec 02, 2020
  View commits for tag v2021-beta3 v2021-beta3
  da553d27
- Fixes post submit broken by 05f02ab8 · 77770cb0
  Pascal Merz authored Dec 02, 2020 and Mark Abraham committed Dec 02, 2020
  
  77770cb0
- Separate simulator comparison tests · 8f02cd90
  Pascal Merz authored Dec 01, 2020 and Mark Abraham committed Dec 02, 2020
  8f02cd90
- Fix error when using simulator test with pre-defined environment variable · d570ffa4
  Pascal Merz authored Nov 11, 2020
  d570ffa4
- Modular simulator: Disable invalid code paths · 05f02ab8
  Pascal Merz authored Nov 11, 2020
  05f02ab8
Nov 30, 2020
- Add tests for newer GCC versions · c710b8c6
  Paul Bauer authored Nov 30, 2020 and Mark Abraham committed Nov 30, 2020
  c710b8c6
- Explicitly use xunit2 schema for pytest output. · d4a61f7a
  M. Eric Irrgang authored Nov 27, 2020 and Paul Bauer committed Nov 30, 2020
  d4a61f7a
Nov 29, 2020
- Improve accessibility of pytest documentation. · 28d05aea
  M. Eric Irrgang authored Nov 29, 2020 and Mark Abraham committed Nov 29, 2020
  28d05aea
- Fix build on CentOS 7 · b0076c9d
  Paul Bauer authored Nov 27, 2020 and Mark Abraham committed Nov 29, 2020
  b0076c9d
Nov 27, 2020
- Import setuptools early to suppress distutils warning. · 1adc55c4
  M. Eric Irrgang authored Nov 27, 2020
  1adc55c4
Nov 25, 2020
- Fix cyclecounters on x32 · b43085a5
  Paul Bauer authored Nov 25, 2020
  b43085a5
- Fix error with links in docs · e320829e
  Paul Bauer authored Nov 25, 2020 and Artem Zhmurov committed Nov 25, 2020
  e320829e
- Fix frexp() for ARM SVE SIMD · 7fc831cc
  Gilles Gouaillardet authored Nov 25, 2020
  
  7fc831cc
Nov 24, 2020
- Stop GoogleTest requiring ancient CMake minimum versions · 2a52199e
  Mark Abraham authored Nov 24, 2020 and Pascal Merz committed Nov 24, 2020
  2a52199e
- Fix frexp() for ARM neon SIMD. · 26bb293f
  Erik Lindahl authored Nov 24, 2020 and Paul Bauer committed Nov 24, 2020
  26bb293f
- Merge branch 'origin/release-2020' into merge-2020-into-2021 · ce297e45
  Paul Bauer authored Nov 24, 2020
  ce297e45
- Fix gmx h2order -d option · e2ebcdb7
  Paul Bauer authored Nov 24, 2020 and Mark Abraham committed Nov 24, 2020
  e2ebcdb7
- Make sure frexp() returns correct for argument 0.0 · a62597cf
  Erik Lindahl authored Nov 24, 2020 and Paul Bauer committed Nov 24, 2020
  a62597cf
- Improve handling of CUDA API errors · a30cf2a9
  Artem Zhmurov authored Nov 24, 2020 and Paul Bauer committed Nov 24, 2020
  a30cf2a9
Nov 23, 2020
- Fixes for Intel and container build fixes · 88cf35cd
  Paul Bauer authored Nov 23, 2020 and Artem Zhmurov committed Nov 23, 2020
  88cf35cd
- Properly check if there are perturbed constraints or masses · e10c7a35
  Magnus Lundborg authored Nov 23, 2020 and Artem Zhmurov committed Nov 23, 2020
  e10c7a35
- Make corresponding device active before each TestDevice is created · 84e7aa59
  Artem Zhmurov authored Nov 17, 2020 and Szilárd Páll committed Nov 23, 2020
  84e7aa59
- Look for the various possible names of the gromacs package. · d9c847c4
  M. Eric Irrgang authored Oct 29, 2020 and Paul Bauer committed Nov 23, 2020
  d9c847c4
- Remove coolquote that sounds offensive without context · 04c4bbc7
  Artem Zhmurov authored Nov 23, 2020
  
  04c4bbc7
Nov 17, 2020
- Remove some extraneous compiler flags from nblib · 9195e6bb
  Joe Jordan authored Nov 17, 2020 and Paul Bauer committed Nov 17, 2020
  9195e6bb
Nov 13, 2020
- Detect ARM SVE Vector length if possible · b8142afa
  Gilles Gouaillardet authored Nov 13, 2020 and Paul Bauer committed Nov 13, 2020
  b8142afa
Nov 12, 2020
- Fix thread mpi linking for mdrun only build · 67cf7c05
  Paul Bauer authored Nov 12, 2020
  67cf7c05
- Restore correct dynamics linking behaviour · bbc5b74b
  Paul Bauer authored Nov 12, 2020
  bbc5b74b
Nov 11, 2020
- Fix gmx do_dssp CHARMM support · b2e65bc8
  Paul Bauer authored Nov 11, 2020
  b2e65bc8
- Fix gcc 9 "warning: ‘unused’ attribute ignored" · 67d42a9e
  Szilárd Páll authored Nov 11, 2020 and Andrey Alekseenko committed Nov 11, 2020
  67d42a9e
- Fix segmentation fault in gmx pairdist · e40e081e
  Paul Bauer authored Nov 11, 2020
  e40e081e
- Second GROMACS 2021 beta release · 13d910f5
  Paul Bauer authored Nov 11, 2020 and Christian Blau committed Nov 11, 2020
  View commits for tag v2021-beta2 v2021-beta2
  13d910f5
- Update gmx msd documentation · 73db8f9e
  Berk Hess authored Nov 11, 2020
  73db8f9e
Nov 10, 2020
- Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin cut-off" · 8b0cd85a
  Andrey Alekseenko authored Nov 10, 2020 and Mark Abraham committed Nov 10, 2020
  
  8b0cd85a
- Disable failing NB-LIB listed forces tests · 46613b33
  Paul Bauer authored Nov 10, 2020 and Joe Jordan committed Nov 10, 2020
  46613b33
- NBLIB: Fix build warning from uninitialized array · 447d3377
  kanduri authored Nov 10, 2020 and Joe Jordan committed Nov 10, 2020
  
  447d3377
- GPU codepath cycle counting fixes · b80b7a32
  Szilárd Páll authored Nov 10, 2020 and Artem Zhmurov committed Nov 10, 2020
  b80b7a32
- Add move operations to GpuHaloExchange · 6439b168
  Mark Abraham authored Nov 09, 2020 and Andrey Alekseenko committed Nov 10, 2020
  6439b168
- Fix dHdl and foreign energy clearing at checkpointing · dd801b38
  Berk Hess authored Nov 09, 2020 and Paul Bauer committed Nov 10, 2020
  dd801b38
- Fix MTTK constant energy bugs · 0c4acdcd
  Pascal Merz authored Nov 09, 2020
  0c4acdcd