Commits · main · Nicholas Patapoff / GROMACS

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May 13, 2025
- Make use of SDMA variable consistent · d7b6e03f
  Mark Abraham authored May 13, 2025 and Paul Bauer committed May 13, 2025
  d7b6e03f
- Improve container-building script documentation · f2e1960b
  Mark Abraham authored May 13, 2025 and Andrey Alekseenko committed May 13, 2025
  
  f2e1960b
- Add SDMA workaround to new HIP test configuration · e476c48b
  Mark Abraham authored May 13, 2025
  e476c48b
- Merge branch release-2025 into main · cd92f0d8
  Mark Abraham authored May 13, 2025
  cd92f0d8
- CI: Work around timeouts on AMD GPUs · ae1179d8
  Andrey Alekseenko authored May 13, 2025 and Mark Abraham committed May 13, 2025
  ae1179d8
- Prepare branch for 2025.3 point release · 817bd75b
  Muhammad Umair Sadiq authored May 13, 2025
  817bd75b
May 12, 2025
- Fix MSVC build · 1d35ac41
  Andrey Alekseenko authored May 12, 2025
  1d35ac41
- GROMACS 2025.2 release · 0eaa0351
  Muhammad Umair Sadiq authored May 12, 2025
  View commits for tag v2025.2 v2025.2
  0eaa0351
May 10, 2025
- Use Level Zero for SYCL backend on Intel GPUs in CI · 519b03c9
  Mark Abraham authored May 10, 2025
  519b03c9
May 09, 2025
- Fixed formating of release notes · 14ff78f3
  Vedran Miletić authored May 08, 2025 and Petter Johansson committed May 09, 2025
  
  14ff78f3
- Fix launch bounds for cuda arch 121 · c2e18235
  Alan Gray authored May 06, 2025 and Petter Johansson committed May 09, 2025
  
  c2e18235
- Avoid CMake warning with newer ROCm · 59a5b784
  Paul Bauer authored May 09, 2025
  59a5b784
May 07, 2025
- docs: Improve install docs for ACpp · b19370a7
  Andrey Alekseenko authored May 07, 2025
  b19370a7
- Use new containers in CI · 186efc5f
  Paul Bauer authored May 07, 2025
  
  186efc5f
May 06, 2025
- H5md: Read primitives from data sets · 45bf773b
  Petter Johansson authored May 06, 2025 and Paul Bauer committed May 06, 2025
  45bf773b
May 05, 2025
- Add missing headers to fix MSVC 2022 build · da1c92b7
  Andrey Alekseenko authored May 03, 2025 and Paul Bauer committed May 05, 2025
  
  da1c92b7
- Add threadMPI tests · 51de424e
  Andrey Alekseenko authored May 05, 2025 and Paul Bauer committed May 05, 2025
  51de424e
May 02, 2025
- Fix documentation build · 54fd8bf8
  Paul Bauer authored May 02, 2025
  54fd8bf8
- Update Container OpenMPI to 5.0.3 · ba8354ef
  Paul Bauer authored May 02, 2025 and Mark Abraham committed May 02, 2025
  ba8354ef
May 01, 2025
- Use ModuleInfo::sc_name consistently and remove duplicate module name strings · 452b7edb
  Muhammad Umair Sadiq authored May 01, 2025 and Lukas Müllender committed May 01, 2025
  452b7edb
- Fixed execution of tests with cross-compiling emulator · c28ee39a
  Vedran Miletić authored Apr 30, 2025 and Mark Abraham committed May 01, 2025
  c28ee39a
Apr 30, 2025
- Fix documentation build with GMX_PYTHON_PACKAGE=OFF · 5bb34a74
  Paul Bauer authored Mar 25, 2025 and Andrey Alekseenko committed Apr 30, 2025
  5bb34a74
- docs: Improve install guide for Intel Xe2 · 81d3a541
  Andrey Alekseenko authored Apr 30, 2025 and Mark Abraham committed Apr 30, 2025
  81d3a541
- Add FMM mdp option-handling infrastructure · c20f46c1
  Muhammad Umair Sadiq authored Apr 30, 2025 and Mark Abraham committed Apr 30, 2025
  c20f46c1
Apr 28, 2025
- Refactor common MDP option helper functions for MD modules · e5491723
  Muhammad Umair Sadiq authored Apr 28, 2025 and Mark Abraham committed Apr 28, 2025
  e5491723
- Merge release-2024 into release-2025 · b7d78c95
  Andrey Alekseenko authored Apr 28, 2025
  b7d78c95
- Stored MDModules as a map of named modules · 9d719816
  Mark Abraham authored Apr 28, 2025 and Paul Bauer committed Apr 28, 2025
  9d719816
- Disable TSan job for release-2024 · dd992087
  Andrey Alekseenko authored Apr 28, 2025
  dd992087
- Fix formatting in release notes for 2025.1 · f7c4870f
  Andrey Alekseenko authored Apr 28, 2025
  
  f7c4870f
- Merge release-2025 into main · 429c47c9
  Berk Hess authored Apr 28, 2025
  
  429c47c9
Apr 26, 2025
- Add missing include for threadMPI · e14c3d82
  Andrey Alekseenko authored Apr 26, 2025
  e14c3d82
Apr 25, 2025
- Add barrier in fbposres() to avoid data race · c1e12147
  Berk Hess authored Apr 25, 2025
  c1e12147
- Replace GlobalBinaryInformation with direct calls · 37d26ac3
  Mark Abraham authored Apr 25, 2025 and Andrey Alekseenko committed Apr 25, 2025
  37d26ac3
- Fix check in gmx covar for max num dims · 9ff9c5db
  Berk Hess authored Apr 25, 2025 and Andrey Alekseenko committed Apr 25, 2025
  9ff9c5db
- Build and use string more efficiently · 82614646
  Mark Abraham authored Apr 25, 2025
  
  82614646
- Remove check-source workaround in c_deviceStateString · 8a0171be
  Andrey Alekseenko authored Apr 25, 2025 and Paul Bauer committed Apr 25, 2025
  8a0171be
- Include gmx_manage_fmm() macro in CMakeLists.txt · e444f931
  Muhammad Umair Sadiq authored Apr 25, 2025
  e444f931
- Provide big 5 for IMdpOptionProvider to simplify tests · 9b7cc3f0
  Mark Abraham authored Apr 25, 2025
  9b7cc3f0
Apr 22, 2025
- cmake: fix reconfiguring with GMX_NNPOT=OFF · b6975458
  Andrey Alekseenko authored Apr 22, 2025
  b6975458
Apr 18, 2025
- Fix CP2K issue and clang-tidy warnings about binaryinformation · 2a07af25
  Lukas Müllender authored Apr 18, 2025 and Mark Abraham committed Apr 18, 2025
  2a07af25