Extend screening overlap to IOData wrapper

[leila-pujal]

This PR builds on top of PR #111 to extend the screening overlap functionality to data load from and IOData object. PR #111 implemented the screening of overlap type integrals. This feature is set up at the user level when the function make_contractions is employed in combination with a parsed basis from a Gaussian or NWChem basis set. The same API is added to the function from_iodata to be able to access the overlap screening feature. test_wrappers.py has been updated and also a new test has been added to check the new API correctly stores the overlap screening information passed when instantiating each GeneralizedContractionShell

Checklist

• Write a good description of what the PR does.
• Add tests for each unit of code added (e.g. function, class)
• Update documentation
• Squash commits that can be grouped together
• Rebase onto master

Type of Changes

	Type
✓	🐛 Bug fix
✓	✨ New feature

Related

[maximilianvz]

Typo to fix here ("ovrlap" should be "overlap").

[leila-pujal]

Fixed

[maximilianvz]

@leila-pujal, this looks good to me. The only thing I might suggest is updating the documentation of the __init__ function of the GeneralizedContractionShell class so that the argument names match what is written. Specifically, in this line, the argument tol (given a default value of 1e-15) is referenced in the documentation here as ovr_tol. This caused a slight bit of confusion for me, because when instantiating an IOData shell object as you did here or when instantiating a GeneralizedBasisContraction object as is done in make_contractions here, you obviously need to pass tol=tol rather than ovr_tol=tol (otherwise, the code will break). When I was trying to cross-reference with the documentation, this difference in naming caught me off guard. You could combine this in a commit with a correction of the typo I pointed out above.

[leila-pujal]

Thanks @maximilianvz for your detailed and quick review. I overlooked that typo (probably because in some other places the abbreviation is used). You are right about the mismatch in the documentation. I address it in my last commit as well as the typo (like you suggested). I've asked for another revision from you. Let me know if I forgot to address something from your review.

[maximilianvz]

Looks good to me now, @leila-pujal.