Description
Dear developers,
I work at a HPC center and was trying to build koopmans for interested users, the build is somewhat available here. But as koopmans seems to be a rather scattered collection of modules and rely on legacy codes, building and testing doesn't seem to easy, so I'd like mention my difficulties here, in hope these can be improved.
The most pressing (and I think easy to fix) issue is compatibities to newer python versions: the package depends on python 3.7 but it still depends on deprecated packages like argparse and typing (in python stdlibs as of 3.2 and 3.5 resptively); and cause issues (e.g. typing breaks in python-3.12); similar things exist for dependenies (upf-tools also depends on typing, ase-koopmans use scipy.rand which is deprecated in scipy 1.4, and recently removed).
I understand it's not possible to keep up with everything, but many of those would have been catched if one note the depraction warnings, or try running the code with some recent version of the packages. Github has good support for automating such tests.
Clearing those (and making sure the test suit can run) would be much easier to test more expensive things (if they will not be done by the developers), either by users or HPC admins working with easybuild on different systems. At this point, we were using the gcc/flexiblas/scalapack toolchain, with which build seems possible following the issues of the modules, but it would be hard for us to really test if things really work.