Switch to `pyproject.toml` and set up CD action

[mbercx]

@sphuber my humble attempt at switching to pyproject.toml and setting up a CD action. Seems I still have to change some of the CI though, I'll try and look at that later...

Part of me is wondering if we can't just drop the qe-tools dependency in the aiida-quantumespresso plugin altogether. ^^

[unkcpz]

Part of me is wondering if we can't just drop the qe-tools dependency in the aiida-quantumespresso plugin altogether. ^^

I think this is not a bad idea.

[mbercx]

Just looking for qe_tools in the aiida-quantumespresso source code, I mainly see usage of the CONSTANTS for unit conversions, for which we can use pint instead. Besides this, we only really use the input file classes (I'm assuming for calcjob immigrant purposes?).

[codecov-commenter]

Codecov Report

Merging #62 (c9df340) into develop (5fe555c) will increase coverage by 0.02%. The diff coverage is 100.00%.

@@             Coverage Diff             @@
##           develop      #62      +/-   ##
===========================================
+ Coverage    90.08%   90.10%   +0.02%     
===========================================
  Files           10       10              
  Lines          464      465       +1     
===========================================
+ Hits           418      419       +1     
  Misses          46       46              

Impacted Files	Coverage Δ
qe_tools/__init__.py	100.00% <100.00%> (ø)

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[sphuber]

@mbercx think the PR should be good to go now. Had to change quite a few things to make things working, including updating the pre-commit config. Most problematic is the removal of the old install script that was tested in seperate CI workflows. Not sure what that was achieving and if it is still required. Have removed it for now, because it uses the setup.py which is removed here in favor of pyproject.toml.

[mbercx]

Thanks @sphuber! I had a quick look at the changes, and it all looks good to me. Since I opened the PR, you can self-accept your changes and go ahead with the merge (codecov be damned ^^).