Hi, devs!
I’ve just uploaded the official release version of GROMACS 2023.
I want to thank all of you that helped to get this out now.
This also means that release-2022 is from now on only accepting critical fixes for issues affecting scientific accuracy.
Hope to continue seeing you all on GitLab to work on GROMACS 2024.
Happy coding!
Sebastian
Congratulations!
The gmxapi 0.4.0 Python package is now on pypi.org for installation with pip install gmxapi (after sourcing GMXRC or otherwise making GROMACS available in your environment).
gmxapi 0.4 supports reasonable division of MPI ranks amongst single-trajectory or ensemble simulations with or without MPI-enabled GROMACS 2022/2023 installations.
Contributions of code or documentation for more refined resource division and allocation are welcome!
Thank you to Sebastian for packaging and uploading the updated source distribution archive.