Commits · main · CxhMyself / GROMACS

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Feb 03, 2024
- Make gmx_pme_t::buf[rv] into vectors · 1229f87d
  Andrey Alekseenko authored Feb 03, 2024
  1229f87d
- Prefixed ssize with namespace gmx:: · 61e08911
  Vedran Miletić authored Feb 03, 2024 and Mark Abraham committed Feb 03, 2024
  61e08911
Feb 01, 2024
- Merge release-2024 into main · 37328733
  Andrey Alekseenko authored Feb 01, 2024
  37328733
- 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
- Generate NBNxM diagonal masks · fd7fd2fa
  Berk Hess authored Jan 26, 2024
  fd7fd2fa
- 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
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
Jan 18, 2024
- Update rc MD5 sum · cac05d21
  Tatiana Shugaeva authored Jan 18, 2024 and Magnus Lundborg committed Jan 18, 2024
  View commits for tag v2024-rc v2024-rc
  cac05d21
- 2024 release candidate · 31b5f203
  Tatiana Shugaeva authored Jan 18, 2024
  31b5f203
- Moved to always using bundled Boost version · 9e9761f8
  Vedran Miletić authored Jan 11, 2024 and Magnus Lundborg committed Jan 18, 2024
  9e9761f8
- Merge branch 'release-2023' into release-2024 · 0a0cf844
  Magnus Lundborg authored Jan 18, 2024
  
  0a0cf844
Jan 17, 2024
- Find libcuda and libnvidia-ml as stub libraries · eaa7f3d2
  Mahesh Doijade authored Jan 17, 2024 and Mark Abraham committed Jan 17, 2024
  eaa7f3d2
- Automatically disable cluster splitting for 64-wide GPUs · 556a523a
  Andrey Alekseenko authored Jan 14, 2024 and Mark Abraham committed Jan 17, 2024
  556a523a
- Remove compile-time string-length checker · 491adbac
  Mark Abraham authored Jan 17, 2024
  491adbac
Jan 16, 2024
- Allow bondeds on GPUs with wall potentials · 28ab3bc0
  Berk Hess authored Jan 16, 2024 and Paul Bauer committed Jan 16, 2024
  28ab3bc0
- Added 2024 release highlights. · 209918ee
  Magnus Lundborg authored Jan 16, 2024
  
  209918ee
- Remove webpage upload from release branch · e5dee4aa
  Paul Bauer authored Jan 15, 2024 and Magnus Lundborg committed Jan 16, 2024
  e5dee4aa
Jan 13, 2024
- Avoid using deprecated construct in CMake SYCL oneAPI test · 0993ee4c
  Mark Abraham authored Nov 24, 2023
  
  0993ee4c
Jan 12, 2024
- Fix undefined behavior in colvarmodule::reset() · 6feb18b8
  Andrey Alekseenko authored Jan 11, 2024 and Magnus Lundborg committed Jan 12, 2024
  6feb18b8
- CMake: Silence new warning in oneAPI · ac56f888
  Andrey Alekseenko authored Dec 05, 2023 and Magnus Lundborg committed Jan 12, 2024
  ac56f888
- Avoid type-mismatch warnings with MPICH · 8977bc6a
  Mark Abraham authored Jan 12, 2024 and Magnus Lundborg committed Jan 12, 2024
  8977bc6a
- More SYCL docs, split exotic configs into separate section · 07dc5977
  Andrey Alekseenko authored Jan 12, 2024 and Magnus Lundborg committed Jan 12, 2024
  07dc5977
- Introduced compile-time length checking for ifunc longnames · 8854dd73
  Vedran Miletić authored Nov 08, 2023 and Mark Abraham committed Jan 12, 2024
  
  8854dd73
- Include previous years in the list of deprecated functionality · 11ebe8ed
  Magnus Lundborg authored Jan 12, 2024 and Mark Abraham committed Jan 12, 2024
  11ebe8ed
- Add missing synchronization after local F clearing on NS steps · 3fc4b501
  Andrey Alekseenko authored Jan 12, 2024 and Magnus Lundborg committed Jan 12, 2024
  3fc4b501
Jan 11, 2024
- Remove duplicate globalAtomGroupIndices · 9416dd65
  Berk Hess authored Jan 11, 2024 and Andrey Alekseenko committed Jan 11, 2024
  9416dd65