Commits · main · Isabella Basso / GROMACS

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Oct 31, 2022
- Provide a black-compatible flake8 config file. · 20f962cb
  M. Eric Irrgang authored Oct 20, 2022 and Paul Bauer committed Oct 31, 2022
  20f962cb
- Fixed std::filesystem::path to std::string conversion for MSVC · 4468c552
  Dmitry Morozov authored Oct 27, 2022 and Paul Bauer committed Oct 31, 2022
  
  4468c552
- MSVC: Test and formatting fixes · 1bd521f1
  Roland Schulz authored Oct 27, 2022 and Paul Bauer committed Oct 31, 2022
  
  1bd521f1
- MSVC: CMake changes · 8928e87c
  Andrey Alekseenko authored Oct 27, 2022 and Paul Bauer committed Oct 31, 2022
  
  8928e87c
- Fix CUDA graph unit test crash when no GPU is available · f5aed081
  Szilárd Páll authored Oct 31, 2022
  f5aed081
- Add nightly hipSYCL/ROCm job · 0ef7df1b
  Andrey Alekseenko authored Oct 28, 2022 and Szilárd Páll committed Oct 31, 2022
  0ef7df1b
Oct 30, 2022
- Restore ISerializer overloads for rvec and ivec · 0513b467
  Mark Abraham authored Oct 30, 2022
  0513b467
Oct 28, 2022
- AWH: Share friction between walkers. · 8f1bfbef
  Magnus Lundborg authored Oct 28, 2022
  8f1bfbef
- Fix clang-tidy complaints · eb044b1a
  Andrey Alekseenko authored Oct 28, 2022 and Magnus Lundborg committed Oct 28, 2022
  eb044b1a
Oct 27, 2022
- Strengthen assertion of `mpi4py` availability. · 0ff02068
  M. Eric Irrgang authored Oct 27, 2022 and Paul Bauer committed Oct 27, 2022
  0ff02068
- AWH: Introduce local (per walker) weight contribution per point · 17d12161
  Magnus Lundborg authored Oct 27, 2022 and Sebastian Wingbermühle committed Oct 27, 2022
  17d12161
- Merge hwe-release-2022 into main · 25799fae
  Andrey Alekseenko authored Oct 27, 2022
  25799fae
- Merge release-2022 into hwe-release-2022 · 34748a77
  Andrey Alekseenko authored Oct 27, 2022
  
  34748a77
Oct 26, 2022
- A few small MSVC fixes · 05a7c71f
  Andrey Alekseenko authored Oct 26, 2022 and Paul Bauer committed Oct 26, 2022
  05a7c71f
Oct 25, 2022
- Silence clang-tidy warning · f80934e8
  Andrey Alekseenko authored Oct 25, 2022 and Paul Bauer committed Oct 25, 2022
  f80934e8
- Increase and check for DD atom count limit · 7c1ac95b
  Berk Hess authored Oct 25, 2022 and Paul Bauer committed Oct 25, 2022
  7c1ac95b
Oct 24, 2022
- Widen wallcycle table · 9095f38c
  Andrey Alekseenko authored Oct 24, 2022
  9095f38c
Oct 23, 2022
- Enforce Python formatting in test job. · 4dba1fdd
  M. Eric Irrgang authored Oct 23, 2022
  4dba1fdd
Oct 22, 2022
- Add FixedCapacityVector::capacity member function · fd97a156
  Andrey Alekseenko authored Oct 22, 2022 and Paul Bauer committed Oct 22, 2022
  fd97a156
- Document the Python formatting requirements. · 4a382228
  M. Eric Irrgang authored Oct 22, 2022 and Paul Bauer committed Oct 22, 2022
  4a382228
- Fix chunk offset for large xdr opaque data blocks · 3a2b5a63
  Berk Hess authored Oct 22, 2022 and Paul Bauer committed Oct 22, 2022
  3a2b5a63
Oct 21, 2022
- Use the target branch for merge-base in lint jobs. · e8d2dde7
  M. Eric Irrgang authored Oct 21, 2022 and Andrey Alekseenko committed Oct 21, 2022
  e8d2dde7
Oct 20, 2022
- Introduce a new CI job that runs the build and tests on Linux ARM64 · 7c075b89
  Martin Grigorov authored Oct 20, 2022 and Mark Abraham committed Oct 20, 2022
  7c075b89
- Allow client software to inspect the CMake version used for GROMACS. · fec8364f
  M. Eric Irrgang authored Oct 20, 2022 and Andrey Alekseenko committed Oct 20, 2022
  fec8364f
- CMake hints file fix-ups. · e687229c
  M. Eric Irrgang authored Oct 20, 2022 and Paul Bauer committed Oct 20, 2022
  e687229c
- Remove enable_language for CUDA graphs enablement mechanism · 98be23ed
  Alan Gray authored Oct 20, 2022 and Andrey Alekseenko committed Oct 20, 2022
  98be23ed
Oct 19, 2022
- Unify GPU sub-group/warp size reporting · 5efa6802
  Andrey Alekseenko authored Oct 19, 2022 and Szilárd Páll committed Oct 19, 2022
  5efa6802
- Apply `black` Python reformatting. · 5b15b54b
  M. Eric Irrgang authored Oct 19, 2022 and Andrey Alekseenko committed Oct 19, 2022
  5b15b54b
- Use type-traits instead of PP for c_canSerializeDeviceInformation · 8710b109
  Andrey Alekseenko authored Oct 19, 2022 and Mark Abraham committed Oct 19, 2022
  8710b109
- SYCL: Remove some sycl::buffer legacy · 2fc0cbf1
  Andrey Alekseenko authored Oct 12, 2022
  2fc0cbf1
Oct 18, 2022
- Avoid int overflow in NBNxM gridding code · 70585a96
  Berk Hess authored Oct 18, 2022
  70585a96
- Prevent invalid use of -gputasks · 4d03729b
  Mark Abraham authored Oct 18, 2022 and Andrey Alekseenko committed Oct 18, 2022
  4d03729b
Oct 17, 2022
- SYCL: Don't return an event when it's later discarded · 40e886b1
  Andrey Alekseenko authored Oct 13, 2022 and Szilárd Páll committed Oct 17, 2022
  40e886b1
- SYCL: Split fcibuf · fb3e0b96
  Roland Schulz authored Sep 13, 2022 and Szilárd Páll committed Oct 17, 2022
  fb3e0b96
Oct 15, 2022
- Keep inputrec const in minimize.cpp · a9dfb58d
  Berk Hess authored Oct 15, 2022 and Mark Abraham committed Oct 15, 2022
  a9dfb58d
Oct 14, 2022
- Show GitLab CI variables in the web interface · 1ec5a99c
  Andrey Alekseenko authored Oct 14, 2022 and Mark Abraham committed Oct 14, 2022
  1ec5a99c
- SYCL: Use early-return for all subgroup-size-dependent kernels · 5dea497b
  Andrey Alekseenko authored Oct 14, 2022
  5dea497b
- Remove clang format suppression from CUDA Graphs patch · 33761baa
  Alan Gray authored Oct 14, 2022 and Andrey Alekseenko committed Oct 14, 2022
  33761baa
Oct 13, 2022
- CUDA Graph support for GPU-resident steps · 1fdbafbc
  Alan Gray authored Oct 13, 2022 and Szilárd Páll committed Oct 13, 2022
  1fdbafbc
- Relax arbitrary test tolerances. · 0ccdf623
  Mark Abraham authored Oct 13, 2022 and Paul Bauer committed Oct 13, 2022
  0ccdf623