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Feb 22, 2024
- Add support for loongarch · 86615938
  ruilong wu authored Jan 29, 2024 and ruilong wu committed Feb 22, 2024
  
  86615938
- Use std::filesystem in gmx::TextReader · cf4d1c6f
  Andrey Alekseenko authored Feb 21, 2024 and Paul Bauer committed Feb 22, 2024
  cf4d1c6f
Feb 21, 2024
- Consolidate coupling box matrix multiplications · fbe13abf
  Berk Hess authored Feb 20, 2024 and Mark Abraham committed Feb 21, 2024
  
  fbe13abf
- Merge release-2024 into main · dd5f1913
  Andrey Alekseenko authored Feb 21, 2024
  
  dd5f1913
- 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
- Have a two-wide SIMD setup in CI · e8e7e769
  Mark Abraham authored Feb 19, 2024
  e8e7e769
Feb 20, 2024
- Fix NBNxM exclusions for 2-wide SIMD · f9c6a6d2
  Berk Hess authored Feb 20, 2024
  f9c6a6d2
- Remove hardcoded NBNxM i-cluster size · 71d00926
  Berk Hess authored Feb 20, 2024 and Andrey Alekseenko committed Feb 20, 2024
  71d00926
- insert-molecules: Add -conc option. · bb755a2c
  Boris Timofeev authored Feb 20, 2024 and Paul Bauer committed Feb 20, 2024
  bb755a2c
Feb 19, 2024
- Merge release-2023 into release-2024 · bb887532
  Andrey Alekseenko authored Feb 19, 2024
  bb887532
- Ensure diagonal scaling with diagonal PR coupling · e6f60260
  Berk Hess authored Feb 19, 2024 and Magnus Lundborg committed Feb 19, 2024
  e6f60260
- Fixed usage of incomplete classes in containers · a5e9154e
  Vedran Miletić authored Feb 19, 2024 and Andrey Alekseenko committed Feb 19, 2024
  a5e9154e
Feb 16, 2024
- Avoid warnings about possible indexing out of bounds · afcc1429
  Mark Abraham authored Feb 16, 2024 and Paul Bauer committed Feb 16, 2024
  afcc1429
- Make GPU pairlist sorting less hardcoded to CUDA · 49847285
  Andrey Alekseenko authored Feb 16, 2024 and Paul Bauer committed Feb 16, 2024
  49847285
- 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
- Get rid of some fs::path -> string -> fs::path conversions · ad55eab9
  Andrey Alekseenko authored Feb 16, 2024 and Mark Abraham committed Feb 16, 2024
  ad55eab9
Feb 15, 2024
- Refactor some message handling in decideGpuUsage · 68ff7fb1
  Paul Bauer authored Feb 15, 2024
  68ff7fb1
- CMake: Avoid deprecated CMAKE_COMPILER_IS_GNUC(C|XX) · dfb927fe
  Andrey Alekseenko authored Feb 15, 2024 and Paul Bauer committed Feb 15, 2024
  dfb927fe
Feb 13, 2024
- Refactor PME grid memory management · 1304c1be
  Berk Hess authored Feb 13, 2024 and Mark Abraham committed Feb 13, 2024
  1304c1be
Feb 12, 2024
- Use FixedCapacityVector in DeviceInformation · 091670cb
  Berk Hess authored Feb 12, 2024 and Paul Bauer committed Feb 12, 2024
  091670cb
- Remove some macro use in gpu_utils · 9c4c30ee
  Paul Bauer authored Feb 12, 2024
  9c4c30ee
- FixedCapacityVector: return `const T*` from `data() const` · 1cd74eaa
  Andrey Alekseenko authored Feb 12, 2024 and Berk Hess committed Feb 12, 2024
  
  1cd74eaa
- Avoid risky vector.insert() · 9ecaf1cc
  Mark Abraham authored Feb 05, 2024 and Andrey Alekseenko committed Feb 12, 2024
  9ecaf1cc
- 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
- Add class PmeSolve · dc9fe203
  Berk Hess authored Feb 09, 2024 and Mark Abraham committed Feb 09, 2024
  dc9fe203
- Correct PME solve flop count · 26e0d6dc
  Berk Hess authored Feb 08, 2024
  26e0d6dc
Feb 08, 2024
- Fix MathTests.DivideRoundUp on MSVC · 8ab32a02
  Andrey Alekseenko authored Feb 08, 2024
  8ab32a02
- Fix UBSAN error in MathTests · 94111cff
  Andrey Alekseenko authored Feb 08, 2024
  94111cff
- Fix one GCC13 -Wdangling-reference warning · c1343ff8
  Andrey Alekseenko authored Feb 08, 2024 and Mark Abraham committed Feb 08, 2024
  c1343ff8
- Specified signed char in IntegerTypes, added short · 4359bd39
  Vedran Miletić authored Feb 08, 2024
  4359bd39
- Make pme_spline_work use unique_ptr · e1380fe0
  Berk Hess authored Feb 08, 2024 and Mark Abraham committed Feb 08, 2024
  
  e1380fe0
- Introduce gmx::divideRoundUp, replace multiple copies in the code · 9d090643
  Andrey Alekseenko authored Feb 08, 2024 and Paul Bauer committed Feb 08, 2024
  9d090643
Feb 07, 2024
- Make container builds with ROCm more robust · fd224c1a
  Paul Bauer authored Feb 07, 2024 and Mark Abraham committed Feb 07, 2024
  fd224c1a
- Correct reading of phases in gmx nmtraj · 3ccf8e73
  Berk Hess authored Feb 07, 2024
  3ccf8e73
- Use std containers for pme solve work data · 97b9efe5
  Berk Hess authored Dec 06, 2023 and Mark Abraham committed Feb 07, 2024
  
  97b9efe5
- Fix the implementation bug in spread_vsite1 · 94f5b1b0
  CxhMyself authored Feb 07, 2024 and Mark Abraham committed Feb 07, 2024
  94f5b1b0
- Use constexpr in FixedCapacityVector · 513f8069
  Berk Hess authored Feb 07, 2024
  
  513f8069
- Properly handle types for FixedCapacityVector · 93850b9d
  Berk Hess authored Feb 07, 2024 and Mark Abraham committed Feb 07, 2024
  93850b9d
Feb 06, 2024
- SYCL: Don't query backend queue priority range · 149d74d5
  Andrey Alekseenko authored Feb 06, 2024 and Mark Abraham committed Feb 06, 2024
  149d74d5
- Gather PME and FFT grids in a struct · fad1a7c8
  Berk Hess authored Feb 06, 2024 and Magnus Lundborg committed Feb 06, 2024
  fad1a7c8