Commits · v2024.1 · Wang Sihan / GROMACS

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Feb 28, 2024
- GROMACS 2024.1 release · 1e00b953
  Tatiana Shugaeva authored Feb 28, 2024 and Magnus Lundborg committed Feb 28, 2024
  View commits for tag v2024.1 v2024.1
  1e00b953
- DPC++: Correctly check warning suppression flags · 19bdabc4
  Andrey Alekseenko authored Feb 26, 2024 and Magnus Lundborg committed Feb 28, 2024
  19bdabc4
- Merge branch 'release-2023' into release-2024 · d07ead51
  Magnus Lundborg authored Feb 28, 2024
  
  d07ead51
Feb 27, 2024
- Suppress warnings in AVX512 intrinsics · dd76cfb2
  Mark Abraham authored Feb 27, 2024 and Andrey Alekseenko committed Feb 27, 2024
  dd76cfb2
Feb 26, 2024
- Added missing algorithm include for std::equal · 716bf4d4
  Vedran Miletić authored Feb 26, 2024 and Paul Bauer committed Feb 26, 2024
  716bf4d4
- Address non-bonded CPU regression due to pruning · 4bb8b92c
  Berk Hess authored Feb 26, 2024 and Mark Abraham committed Feb 26, 2024
  4bb8b92c
- Correct nonbonded-benchmark combination rules · b001b50a
  Berk Hess authored Jan 29, 2024 and Paul Bauer committed Feb 26, 2024
  b001b50a
Feb 21, 2024
- Silence a new warning in Clang 18 · 552340a0
  Andrey Alekseenko authored Feb 21, 2024 and Mark Abraham committed Feb 21, 2024
  
  552340a0
- Reduce NBNxM kernel test atoms from 72 to 27 · bd0ea9a7
  Berk Hess authored Feb 21, 2024 and Andrey Alekseenko committed Feb 21, 2024
  bd0ea9a7
Feb 19, 2024
- Merge release-2023 into release-2024 · bb887532
  Andrey Alekseenko authored Feb 19, 2024
  bb887532
- Ensure diagonal scaling with diagonal PR coupling · db90c399
  Berk Hess authored Feb 19, 2024 and Magnus Lundborg committed Feb 19, 2024
  db90c399
- Ensure diagonal scaling with diagonal PR coupling · e6f60260
  Berk Hess authored Feb 19, 2024 and Magnus Lundborg committed Feb 19, 2024
  e6f60260
Feb 16, 2024
- Fix broken completions for zsh-5.9 on Mac OS Sonoma · 08352d49
  Erik Lindahl authored Feb 16, 2024 and Paul Bauer committed Feb 16, 2024
  08352d49
Feb 12, 2024
- Fix grompp/mdrun crash when GMX_USE_COLVARS=None · c6b2c30b
  Hubert Santuz authored Feb 12, 2024 and Magnus Lundborg committed Feb 12, 2024
  c6b2c30b
Feb 09, 2024
- Correct PME solve flop count · 26e0d6dc
  Berk Hess authored Feb 08, 2024
  26e0d6dc
Feb 08, 2024
- Fix one GCC13 -Wdangling-reference warning · c1343ff8
  Andrey Alekseenko authored Feb 08, 2024 and Mark Abraham committed Feb 08, 2024
  c1343ff8
Feb 07, 2024
- Correct reading of phases in gmx nmtraj · 3ccf8e73
  Berk Hess authored Feb 07, 2024
  3ccf8e73
- Fix the implementation bug in spread_vsite1 · 94f5b1b0
  CxhMyself authored Feb 07, 2024 and Mark Abraham committed Feb 07, 2024
  94f5b1b0
Feb 06, 2024
- grompp: Fix missing OpenMP init · 68ee2079
  Andrey Alekseenko authored Feb 06, 2024
  68ee2079
Feb 03, 2024
- Fix "Class" view in Doxygen · 36c11f6d
  Andrey Alekseenko authored Feb 03, 2024 and Mark Abraham committed Feb 03, 2024
  36c11f6d
Feb 02, 2024
- CI: Update GitHub actions · e77bb55c
  Andrey Alekseenko authored Feb 02, 2024
  e77bb55c
- RISC-V: use RDTIME instead of RDCYCLE · c8bd321f
  Andrey Alekseenko authored Feb 02, 2024 and Magnus Lundborg committed Feb 02, 2024
  c8bd321f
Feb 01, 2024
- Increase dp tolerance for continuation tests · ec57b2cf
  Berk Hess authored Feb 01, 2024 and Andrey Alekseenko committed Feb 01, 2024
  ec57b2cf
Jan 31, 2024
- Avoid out of bound access in nbnxm-test · 15d4534c
  Berk Hess authored Jan 31, 2024 and Andrey Alekseenko committed Jan 31, 2024
  15d4534c
- Don't add exotic.txt to release tarball · d46c5d3c
  Andrey Alekseenko authored Jan 30, 2024
  d46c5d3c
- Prepare branch for 2024.1 point release · fc8d4278
  Tatiana Shugaeva authored Jan 31, 2024 and Andrey Alekseenko committed Jan 31, 2024
  fc8d4278
Jan 30, 2024
- Keep CMake quiet when doxygen isn't found · 30793712
  Mark Abraham authored Jan 30, 2024 and Szilárd Páll committed Jan 30, 2024
  30793712
- GROMACS 2024.0 release · 4d5683a1
  Tatiana Shugaeva authored Jan 30, 2024 and Magnus Lundborg committed Jan 30, 2024
  View commits for tag v2024.0 v2024.0
  4d5683a1
- Revert "Avoid skipping NBNxM kernel tests with LJ combination rules" · 10d6ad4b
  Magnus Lundborg authored Jan 30, 2024 and Andrey Alekseenko committed Jan 30, 2024
  10d6ad4b
- CMake: Don't recommend OpenCL for Intel/AMD GPUs · 042aaf79
  Andrey Alekseenko authored Jan 30, 2024
  042aaf79
- RISC-V: use RDTIME instead of RDCYCLE · efb640d8
  Aurelien Jarno authored Jan 30, 2024 and Mark Abraham committed Jan 30, 2024
  efb640d8
Jan 29, 2024
- Report the SYCL backend only when it is new or changed · bf703ffa
  Mark Abraham authored Jan 29, 2024 and Szilárd Páll committed Jan 29, 2024
  
  bf703ffa
- SYCL: Update hints for device selector env. variables · 846702ee
  Andrey Alekseenko authored Jan 29, 2024 and Mark Abraham committed Jan 29, 2024
  846702ee
- SYCL: Use in-order queue for device testing · ec88844f
  Andrey Alekseenko authored Jan 22, 2024 and Mark Abraham committed Jan 29, 2024
  ec88844f
- Avoid skipping NBNxM kernel tests with LJ combination rules · d447e523
  Berk Hess authored Jan 29, 2024 and Paul Bauer committed Jan 29, 2024
  d447e523
Jan 26, 2024
- Merge release-2023 into release-2024 · d56df931
  Andrey Alekseenko authored Jan 26, 2024 and Mark Abraham committed Jan 26, 2024
  d56df931
Jan 25, 2024
- NVIDIA Grace install guide update · 097fef43
  Ania Brown authored Jan 25, 2024 and Magnus Lundborg committed Jan 25, 2024
  097fef43
- Prepare branch for 2023.5 point release · acdbba7e
  Farzaneh Jalalypour authored Jan 25, 2024 and Mark Abraham committed Jan 25, 2024
  acdbba7e
Jan 24, 2024
- Update documentation of do_force() · 0eb318b6
  Berk Hess authored Jan 24, 2024 and Andrey Alekseenko committed Jan 24, 2024
  0eb318b6
- Increase sp tolerance for continuation tests · cc559b36
  Berk Hess authored Jan 24, 2024 and Andrey Alekseenko committed Jan 24, 2024
  cc559b36