Future of MDAnalysis support in ESPResSo

[Jean-Noël Grad]

Dear ESPResSo users,

The ESPResSo python interface currently provides bindings to the python 
package MDAnalysis. The 2.0 release of MDAnalysis came with significant 
API changes that broke the bindings.

ESPResSo still works with the 1.0 line of MDAnalysis, however that line 
is no longer officially maintained. The 1.0.0 release is no longer pip 
installable in Ubuntu 22.04 for some compiler toolchains, in which case 
one has to manually compile the package and work around 14 compiler 
warnings and 10 compiler errors. The procedure to manually install 
MDAnalysis 1.0.0 and setup a compatible Python environment will increase 
in complexity over the next few months due to the NEP 29 release 
schedule [1], as official support for the Python and Numpy versions 
compatible with the 1.0 line is progressively being dropped. In 
particular, the 1.0 line depends on Python <= 3.8, but as of now Python 
3.8 is no longer packaged in new Linux distributions, and is absent from 
official repositories in Ubuntu 22.04, Debian Bullseye and Fedora 36.

To support the 2.0 line of MDAnalysis, one would have to rewrite several 
parts of the bindings in ESPResSo. There is an outline in ticket #4395 
[2]. If you are using the MDAnalysis bindings in ESPResSo and are 
willing to contribute to its rewrite, please manifest yourself here or 
on the ticket, and start a draft rewrite until June 30 2022. You can 
attend one of the ESPResSo coding days on Zoom if you need assistance 
from our developers to rewrite the bindings. After that date, if no 
draft has been brought to our attention, we will have to consider 
dropping MDAnalysis support in the development branch of ESPResSo. The 
MDAnalysis bindings will still be available in the 4.2.0 release.

Best regards,
Jean-Noël Grad

Institute for Computational Physics
University of Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67715
Email: jgrad@icp.uni-stuttgart.de
https://www2.icp.uni-stuttgart.de/~icp/Jean-No%C3%ABl_Grad

Links:
[1] https://numpy.org/neps/nep-0029-deprecation_policy.html
[2] https://github.com/espressomd/espresso/issues/4395