Decentralizing QE

[elinscott]

This PR decentralizes the way we treat our installations of QE. Specifically:

• quantum_espresso/kcp and quantum_espresso/utils are now separate repositories https://github.com/epfl-theos/koopmans-kcp and https://github.com/epfl-theos/koopmans-qe-utils, and are included in koopmans as submodules
• the default behaviour when looking for an executable such as pw.x is now to look for pw.x (without any path specified) rather than looking in /path/to/koopmans/bin/ specifically
• a make install procedure has been added that installs QE binaries on the user's path (/usr/local/bin/ by default)
• we no longer have gh actions that test the compilation of fortran code (this is instead now performed in the repo corresponding to the submodule in question)

It also includes various changes making the project more amenable to python -m build:

• moved over to installing via pyproject.toml in place of setup.py + various .ini files
• koopmans has been moved to koopmans/src

[codecov-commenter]

Codecov Report

Base: 83.15% // Head: 83.31% // Increases project coverage by +0.16% 🎉

Coverage data is based on head (1cc75ce) compared to base (b8e2104).
Patch coverage: 89.18% of modified lines in pull request are covered.

Additional details and impacted files

@@            Coverage Diff             @@
##           master     #184      +/-   ##
==========================================
+ Coverage   83.15%   83.31%   +0.16%     
==========================================
  Files          66       65       -1     
  Lines        5573     5562      -11     
==========================================
  Hits         4634     4634              
+ Misses        939      928      -11     

Impacted Files	Coverage Δ
koopmans/calculators/__init__.py	100.00% <ø> (ø)
koopmans/workflows/_folding.py	53.33% <0.00%> (ø)
koopmans/calculators/_utils.py	78.32% <75.00%> (+0.38%)	⬆️
koopmans/utils/_os.py	90.90% <80.00%> (+16.66%)	⬆️
koopmans/calculators/_koopmans_cp.py	88.18% <100.00%> (ø)
koopmans/calculators/_koopmans_ham.py	55.73% <100.00%> (ø)
koopmans/calculators/_koopmans_screen.py	92.00% <100.00%> (ø)
koopmans/calculators/_ph.py	90.00% <100.00%> (ø)
koopmans/calculators/_projwfc.py	87.32% <100.00%> (ø)
koopmans/calculators/_pw.py	64.15% <100.00%> (ø)
... and 9 more

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[degennar]

Just to understand, why do we have the executables in /usr/local/bin/ (which requires sudo rights)?

[elinscott]

Just to understand, why do we have the executables in /usr/local/bin/ (which requires sudo rights)?

This is just the default behaviour, following the default behaviour of QE. Of course a user can install the binaries wherever they like on their system as long as they are on their path; this can be achieved with make install PREFIX=/path/to/bin/.

I suppose the point is here make install adds the binaries to a location that is already on PATH, rather than the outdated approach of adding the location of the binaries to PATH.