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GROMACS
Merge requests

Open 108
Merged 2,902
Closed 425
All 3,435

Draft: Web style fix.

gromacs!2928 · created Aug 08, 2022 by M. Eric Irrgang documentation
- 3 left
- 0
updated Aug 08, 2022
Draft: Update Python coverage 2/2

gromacs!2927 · created Aug 08, 2022 by M. Eric Irrgang 2023.beta1 Feedback wanted testing
- 3 left
- 1
updated Aug 08, 2022
Update Python coverage 1/2

gromacs!2926 · created Aug 08, 2022 by M. Eric Irrgang 2023.beta1 Feedback wanted testing
- 3 left
- 0
updated Aug 08, 2022
CI/webpage: Catch more Sphinx errors

gromacs!2925 · created Aug 08, 2022 by Andrey Alekseenko testing
- 2 left
- 0
updated Aug 08, 2022
Resolve "admin/containers/buildall.sh is outdated"

gromacs!2924 · created Aug 08, 2022 by M. Eric Irrgang testing
- 3 left
- 4
updated Aug 08, 2022
Use furo theme for sphinx docs.

gromacs!2923 · created Aug 08, 2022 by M. Eric Irrgang documentation
- 1 left
- 1
updated Aug 08, 2022
Finalize release-2022 Docker images for GitLab CI

gromacs!2922 · created Aug 08, 2022 by M. Eric Irrgang 2022.3 release-2022 Feedback wanted testing
- 1 left
- 1
updated Aug 08, 2022
Draft: Enable variable shadowing warning

gromacs!2919 · created Aug 08, 2022 by Paul Bauer compiler-warning
- 3 left
- 0
updated Aug 08, 2022
Renamed variables that hide variables from outer scope

gromacs!2917 · created Aug 05, 2022 by Vedran Miletić
- 2 left
- 11
updated Aug 08, 2022
SYCL: Check MPI GPU-awareness for CUDA, HIP, LevelZero

gromacs!2911 · created Aug 04, 2022 by Andrey Alekseenko hwe-release-2022 MPI SYCL
- 3 left
- 1
updated Aug 04, 2022
Revert "CI: Allow merging without CUDA tests"

gromacs!2910 · created Aug 03, 2022 by Andrey Alekseenko CI failure
- 1 left
- 2
updated Aug 08, 2022
Redirect file descriptors 1 and 2 during gmxapi.mdrun.

gromacs!2908 · created Aug 03, 2022 by M. Eric Irrgang Logging gmxapi
- 1 left
- 1
updated Aug 06, 2022
Draft: Reimplement gmx cluster in trajectory analysis

gromacs!2907 · created Aug 03, 2022 by Paul Bauer
- 3 left
- 0
updated Aug 03, 2022
SYCL: pick optimal Ewald kernel type on NVIDIA and AMD devices

gromacs!2905 · created Aug 02, 2022 by Andrey Alekseenko hwe-release-2022 GPU acceleration SYCL
- 3 left
- 8
updated Aug 07, 2022
Add function for reading single index group

gromacs!2902 · created Aug 02, 2022 by Paul Bauer
- 3 left
- 1
updated Aug 08, 2022
Fix duplicate index group creation

gromacs!2901 · created Aug 02, 2022 by Paul Bauer 2022.3 release-2022 Bug preprocessing selections
- 3 left
- 0
updated Aug 04, 2022
Detect Intel GPU architecture

gromacs!2886 · created Jul 27, 2022 by Andrey Alekseenko hwe-release-2022 SYCL oneAPI
- 3 left
- 7
updated Aug 02, 2022
Replace custom gmx PATH with std::filesystem

gromacs!2885 · created Jul 27, 2022 by Paul Bauer
- 3 left
- 1
- 44
updated Aug 05, 2022
Add nightly tests with hipSYCL on NVIDIA GPUs

gromacs!2877 · created Jul 19, 2022 by Andrey Alekseenko SYCL hipSYCL testing
- 3 left
- 17
updated Aug 05, 2022
Add weekly tests with open-source oneAPI (IntelLLVM) on NVIDIA devices

gromacs!2875 · created Jul 19, 2022 by Andrey Alekseenko GPU acceleration SYCL oneAPI testing
- 1 left
- 19
updated Aug 08, 2022

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