Update dependencies to Python3.9+ and freesasa to 2.2.1

[amjjbonvin]

With the old 2.1.0 freesasa version installation fails because of a compiler issue (a problem noticed also for haddock3 by Vlad). Updating to 2.2.1 makes it work.

[rvhonorato]

This change breaks the macos installation:

https://github.com/haddocking/prodigy/actions/runs/7035702037/job/19178036334?pr=29

[amjjbonvin]

It actually made it work on my mac… Without upgrading to 2.2.1 the installation failed (same issue Vlad had with freesasa and haddock3) Ot is it a poetry issue?

[rvhonorato]

The test is showing it, see my message above.

It also has been working without issues, what is the motivation for this?

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (bcdc54b) 56.10% compared to head (45a2166) 56.10%.

Additional details and impacted files

@@           Coverage Diff           @@
##             main      #29   +/-   ##
=======================================
  Coverage   56.10%   56.10%           
=======================================
  Files           8        8           
  Lines         442      442           
=======================================
  Hits          248      248           
  Misses        194      194           

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[amjjbonvin]

The motivation is that with freesasa2.1.1 the installation fails. Again an issue reported by Vlad when installing haddock3. Has to do with the latest compiler versions. freesasa2.2.1 solves the issue and the installation works fine.

On my mac poetry works fine and the unit tests are passing. The failure in the actions above are related to poetry it seems.
Seems a python version issue. Updating the requirements to use python >=3.9 makes the test pass!

And I also removed the poetry.lock file from the repo as it should be created when running poetry install

[rvhonorato]

The motivation is that with freesasa2.1.1 the installation fails. Again an issue reported by Vlad when installing haddock3. Has to do with the latest compiler versions. freesasa2.2.1 solves the issue and the installation works fine.

I'm not aware of this, could you please link this discussion/issue here? I don't understand how a failure in HADDOCK3 installation is related to PRODIGY.

[amjjbonvin]

This was a discussion in our slack channel - we don't have an issue about it as far as I can see. In the haddock3 requirements we have freesasa==2.2.0.post3 as requirement. Should probably update to 2.2.1

This was only happening on a very recent Ubuntu version. And on my mac which is freshly installed and thus has a recent compiler version.