Commits · v2024-rc · GROMACS / GROMACS

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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
- Removed broken TNG test · 6c62815f
  Magnus Lundborg authored Jan 11, 2024
  6c62815f
- Reduce algorithmic complexity of calcVerletBufferDrift() · bd5f47b0
  Berk Hess authored Jan 11, 2024 and Mark Abraham committed Jan 11, 2024
  bd5f47b0
- Merge branch release-2023 into release-2024 · 8bcfbed1
  Mark Abraham authored Jan 11, 2024
  
  8bcfbed1
- Add known issue for PME decomposition task assignment · eb59b42d
  Mark Abraham authored Jan 11, 2024
  eb59b42d
Jan 10, 2024
- Use a smaller protein for SAXS/SANS tests. · d25d8d68
  Magnus Lundborg authored Jan 10, 2024
  d25d8d68
- Fixing and updating link to third-party in user-guide and how-to pages · e1e14bda
  Magnus Lundborg authored Jan 10, 2024 and Mark Abraham committed Jan 10, 2024
  e1e14bda
- Use signed integer to appease Visual Studio with OpenMP · d78ad9ee
  Giacomo Fiorin authored Jan 10, 2024 and Magnus Lundborg committed Jan 10, 2024
  d78ad9ee
- Remove default Colvars config file name · 554de6fc
  Jérôme Hénin authored Jan 10, 2024 and Mark Abraham committed Jan 10, 2024
  554de6fc
Jan 09, 2024
- Fix typo in AWH docs · 12c37e81
  Mark Abraham authored Jan 09, 2024 and Andrey Alekseenko committed Jan 09, 2024
  
  12c37e81
- Update Colvars library to version "2023-12-04" · 40b0050c
  Giacomo Fiorin authored Jan 09, 2024 and Mark Abraham committed Jan 09, 2024
  40b0050c
Jan 08, 2024
- Replaced magic numbers in gmx pre-process asserts · f7724e6e
  Vedran Miletić authored Dec 21, 2023 and Mark Abraham committed Jan 08, 2024
  
  f7724e6e
- Avoid throwing in normal path · 45f6c9a7
  Mark Abraham authored Jan 08, 2024 and Magnus Lundborg committed Jan 08, 2024
  45f6c9a7
- Add test for too large AWH FE difference · 35727276
  Berk Hess authored Dec 13, 2023 and Magnus Lundborg committed Jan 08, 2024
  35727276
Dec 22, 2023
- gmx msd: Add proper error reporting when time rounding fails · 9b17a11f
  Andrey Alekseenko authored Dec 22, 2023 and Paul Bauer committed Dec 22, 2023
  9b17a11f
Dec 18, 2023
- Merge branch 'release-2023' into 'release-2024' · 2a372491
  Magnus Lundborg authored Dec 18, 2023
  
  2a372491
Dec 16, 2023
- CI: Add AdaptiveCpp 23.10 with ROCm 5.7.1 · 242e4353
  Andrey Alekseenko authored Dec 16, 2023 and Paul Bauer committed Dec 16, 2023
  
  242e4353
Dec 15, 2023
- Remove more outdated SYCL workarounds · df4975c1
  Andrey Alekseenko authored Dec 15, 2023 and Mark Abraham committed Dec 15, 2023
  
  df4975c1
- Change another AWH assert to a throw · 923ea303
  Berk Hess authored Dec 15, 2023 and Paul Bauer committed Dec 15, 2023
  923ea303
- Don't find MPI when we aren't going to use it · 523a89d5
  Mark Abraham authored Dec 15, 2023
  523a89d5
- Cleaned up whitespace inconsistencies in rtp files · fe389693
  Vedran Miletić authored Dec 07, 2023 and Magnus Lundborg committed Dec 15, 2023
  fe389693
- CI: Remove outdated workaround for Intel GPUs · 7af01ee0
  Andrey Alekseenko authored Dec 15, 2023 and Mark Abraham committed Dec 15, 2023
  7af01ee0
Dec 14, 2023
- Fix segv in grompp with AWH and FEP without FEP states · 64cb05a3
  Berk Hess authored Dec 14, 2023 and Andrey Alekseenko committed Dec 14, 2023
  64cb05a3