Class_format

[benshi97]

Summary of Changes

>> Classes for the MRCC inputs, ORCA inputs and ChemShell calculations.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.62%. Comparing base (483c9ea) to head (760b52c).
Report is 135 commits behind head on skzcam.

Additional details and impacted files

@@            Coverage Diff             @@
##           skzcam      #17      +/-   ##
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+ Coverage   98.54%   98.62%   +0.07%     
==========================================
  Files          84       88       +4     
  Lines        3791     3997     +206     
==========================================
+ Hits         3736     3942     +206     
  Misses         55       55              

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[Andrew-S-Rosen]

Thank you, @benshi97! Overall, this looks wonderful. It is much easier to read now, and I think the class approach has nicely cleaned up the logic throughout. I'd consider it well worth it.

I've cleaned up most of your docs building errors, which were due to a variety of things (e.g. incorrect type hints, leftover type hints that should have been removed, etc). There is just one set left related to incorrect references to now non-existent functions. Should be an easy fix.

As for the code itself, my only major point of review is to ask yourself: if I wanted to use one of these classes directly (say, MRCCInputGenerator), which function(s) would you need to call directly and in what order? For instance, you would definitely need to call generate_input() directly. However, would you need to call generate_basis_ecp_block or generate_coords_block directly? I assume the answer is no, in which case those functions should have a _ proceeding them (and placed at the end of the class) to make it easier for the user/developer to know what's important. In terms of the order, if there are multiple functions that the user would need to call directly and they must be called in a specific order, I'd suggest outlining that in the class' main docstring (I added a main docstring for each class).

Otherwise, this is looking pretty much ready to go to me.

[Andrew-S-Rosen]

@benshi97 looks like this is good to go?