Commits · v2021-rc1 · jooooow / GROMACS

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Dec 30, 2020
- GROMACS 2021-rc1 release candidate · 7e9c2af7
  Szilárd Páll authored Dec 30, 2020
  View commits for tag v2021-rc1 v2021-rc1
  7e9c2af7
Dec 23, 2020
- Deprecate .pdo file reading · 2d8157b0
  Mark Abraham authored Dec 23, 2020 and Szilárd Páll committed Dec 23, 2020
  2d8157b0
Dec 18, 2020
- Stage bonded kernel atomics through shared memory · 8aa14d11
  Alan Gray authored Dec 17, 2020
  8aa14d11
Dec 17, 2020
- Update CI image to OneAPI 2021.1.1, add ICC tests. · c1a0727c
  Mark Abraham authored Dec 17, 2020 and Andrey Alekseenko committed Dec 17, 2020
  c1a0727c
Dec 15, 2020
- Update deprecation statuses · b51f53d9
  Mark Abraham authored Dec 15, 2020 and Joe Jordan committed Dec 15, 2020
  b51f53d9
Dec 13, 2020
- Correct signs of lj and coulomb forces · 187a8d6c
  Simon Christ authored Nov 30, 2020
  
  187a8d6c
Dec 11, 2020
- Restrict force frame comparison for FEP tests · 902879a2
  Pascal Merz authored Dec 11, 2020 and Mark Abraham committed Dec 11, 2020
  902879a2
- Fix trx frame reading from modular simulator checkpoint files · 5ed0a837
  Pascal Merz authored Dec 11, 2020 and Paul Bauer committed Dec 11, 2020
  5ed0a837
Dec 10, 2020
- A check for perturbed listed pairs beyond rlist · da902692
  Berk Hess authored Dec 10, 2020 and Christian Blau committed Dec 10, 2020
  da902692
Dec 09, 2020
- Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels · 5e2603c9
  Andrey Alekseenko authored Dec 09, 2020 and Paul Bauer committed Dec 09, 2020
  5e2603c9
- Fix compilation and tests with icc 19.1.2 · bfc27b6c
  Mark Abraham authored Dec 09, 2020 and Paul Bauer committed Dec 09, 2020
  bfc27b6c
- Fix and activate tests for kv-tree checkpoint functions · cc8572c1
  Pascal Merz authored Dec 09, 2020 and Paul Bauer committed Dec 09, 2020
  cc8572c1
- Fix dump of checkpoint files · 51d26af3
  Pascal Merz authored Dec 09, 2020 and Christian Blau committed Dec 09, 2020
  51d26af3
Dec 05, 2020
- Clarify checkpoint mismatch error, and enable in release · 7a8d2041
  Pascal Merz authored Dec 04, 2020
  7a8d2041
Dec 04, 2020
- Relax simulator comparison tests · ad0ca701
  Pascal Merz authored Dec 03, 2020
  ad0ca701
Dec 02, 2020
- Print energy conservation in modular simulator · 60963240
  Pascal Merz authored Dec 02, 2020
  
  60963240
- 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