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Nov 05, 2025
- Fix nvshmem ewaldunittest runtime failure due to missing pme gather kernel symbols · 11eb1dbf
  Mahesh Doijade authored Nov 05, 2025 and Paul Bauer committed Nov 05, 2025
  11eb1dbf
- Add H5md as output format to mdrun · 367cd089
  Petter Johansson authored Nov 05, 2025 and Mark Abraham committed Nov 05, 2025
  367cd089
Nov 04, 2025
- Use ArrayRef in hardwaretopology.h · 47526123
  Andrey Alekseenko authored Nov 04, 2025 and Lukas Müllender committed Nov 04, 2025
  47526123
- Introduce `-pin inherit` option · b27d1e40
  Andrey Alekseenko authored Nov 04, 2025
  b27d1e40
- Enable direct GPU communication for HIP · ceef8fe6
  Paul Bauer authored Oct 30, 2025 and Andrey Alekseenko committed Nov 04, 2025
  ceef8fe6
- Don't throw from the destructor · b0bcf7e4
  Andrey Alekseenko authored Nov 04, 2025 and Petter Johansson committed Nov 04, 2025
  b0bcf7e4
Nov 03, 2025
- Use std::make_shared to make clang-tidy happy · c47873c0
  Andrey Alekseenko authored Nov 03, 2025
  
  c47873c0
- Add compression options to H5mdTimeDataBlockBuilder · 4405e41b
  Petter Johansson authored Nov 03, 2025 and Lukas Müllender committed Nov 03, 2025
  4405e41b
- Allow PME-only rank to treat direct-GPU-comm setting as constant · 56c27a6a
  Mark Abraham authored Nov 03, 2025 and Paul Bauer committed Nov 03, 2025
  56c27a6a
- Add HIP gpu haloexchange with MPI and thread-MPI · 7eb8a335
  Paul Bauer authored Nov 03, 2025
  7eb8a335
Nov 01, 2025
- Enable LJ-only CPU kernels · 19326c13
  Muhammad Umair Sadiq authored Nov 01, 2025 and Andrey Alekseenko committed Nov 01, 2025
  19326c13
Oct 31, 2025
- Improve building of indices in NNPotForceProvider · d63fe2d1
  Lukas Müllender authored Oct 31, 2025
  d63fe2d1
- Add trajectory writing interface to H5md class · 05f4bac7
  Petter Johansson authored Oct 31, 2025 and Paul Bauer committed Oct 31, 2025
  05f4bac7
- Move gromacs:gcc-11-hip-622-mpi:test to post-merge · ee5fdd7d
  Andrey Alekseenko authored Oct 31, 2025
  ee5fdd7d
- NVSHMEM: Fix CUDA Separable Compilation perf issues for NVSHMEM Builds · 734c0332
  Mahesh Doijade authored Oct 31, 2025 and Paul Bauer committed Oct 31, 2025
  734c0332
- Make global indices of halo atoms available to MDModules · 54e67119
  Lukas Müllender authored Oct 31, 2025
  54e67119
- Avoid shadowing another variable · 90664104
  Mark Abraham authored Oct 31, 2025 and Andrey Alekseenko committed Oct 31, 2025
  
  90664104
Oct 30, 2025
- Consolidate setting of NumTempScaleValues · 0db74379
  Paul Bauer authored Oct 30, 2025 and Szilárd Páll committed Oct 30, 2025
  0db74379
- Add string reading and writing to H5mdFixedDataSet · abbfa503
  Petter Johansson authored Oct 30, 2025 and Lukas Müllender committed Oct 30, 2025
  
  abbfa503
- HIP update and constraint kernels · 66824193
  Paul Bauer authored Oct 30, 2025
  66824193
Oct 29, 2025
- Write H5md file metadata group · aab819d0
  Petter Johansson authored Oct 29, 2025 and Paul Bauer committed Oct 29, 2025
  aab819d0
- H5md: Re-add setAttributeVector overloads for string types · 42d16dcd
  Petter Johansson authored Oct 29, 2025 and Andrey Alekseenko committed Oct 29, 2025
  42d16dcd
- Add H5MD to trajectory file format lists · 9723f483
  Petter Johansson authored Oct 29, 2025
  9723f483
- Add framework to set up H5MD trajectory data · 287575c2
  Petter Johansson authored Oct 29, 2025
  287575c2
- Add H5mdParticleBlock class · 8a7458fc
  Petter Johansson authored Oct 29, 2025 and Muhammad Umair Sadiq committed Oct 29, 2025
  8a7458fc
- Fix clang warning · 7cc61fe9
  Andrey Alekseenko authored Oct 29, 2025
  7cc61fe9
- ACpp: bump min. version 23.10 -> 24.02 · 4b24836c
  Andrey Alekseenko authored Oct 29, 2025 and Paul Bauer committed Oct 29, 2025
  4b24836c
- Implement PME GPU support with HIP · 9c623e87
  Paul Bauer authored Oct 29, 2025
  9c623e87
Oct 28, 2025
- Check for stable CMake behaviour where possible · 28fd8f52
  Mark Abraham authored Oct 28, 2025 and Andrey Alekseenko committed Oct 28, 2025
  28fd8f52
- ACpp: add support for ACPP_EXT_QUEUE_PROPERTY_PRIORITY_RANGE · 3fa495d9
  Andrey Alekseenko authored Oct 27, 2025
  3fa495d9
- Implement bonded kernels with HIP · 6f7a7660
  Paul Bauer authored Oct 28, 2025 and Andrey Alekseenko committed Oct 28, 2025
  6f7a7660
- Unify CUDA with upcoming HIP implementation for constraint kernels · 9b9cac94
  Paul Bauer authored Oct 28, 2025 and Andrey Alekseenko committed Oct 28, 2025
  9b9cac94
- Fix one leftover Wshadow warning · 01c2678e
  Andrey Alekseenko authored Oct 28, 2025
  
  01c2678e
- Add lossless compression options to H5md data set builders · a52eabf5
  Petter Johansson authored Oct 28, 2025 and Andrey Alekseenko committed Oct 28, 2025
  a52eabf5
- Unify CUDA PME code with coming HIP code · 514af174
  Paul Bauer authored Oct 28, 2025
  514af174
- Fixed Debug/RelWithAssert C++20 GPU build · 0dc981a1
  Vedran Miletić authored Oct 28, 2025 and Andrey Alekseenko committed Oct 28, 2025
  
  0dc981a1
- Enable variable shadowing warning · 08a7016b
  Paul Bauer authored Feb 01, 2023 and Vedran Miletić committed Oct 28, 2025
  08a7016b
- Unshadow variables in tests · 2835973b
  Vedran Miletić authored Oct 14, 2025
  
  2835973b
- Unshadow variables · 4e1b3d36
  Vedran Miletić authored Oct 27, 2025
  
  4e1b3d36
Oct 27, 2025
- Disallow GPU update with flexible constraints · e96d0a5e
  Berk Hess authored Oct 27, 2025 and Paul Bauer committed Oct 27, 2025
  e96d0a5e