Adding Continuous Shape Measures to Geometry Classification

[aarongarrison]

Added in an optional flag to the get_geometry_type_distance method in the mol3D class. This allows for a more straightforward evaluation of the deviation between a structure and an ideal structure.

[codecov]

Codecov Report

Attention: Patch coverage is 13.95349% with 37 lines in your changes missing coverage. Please review.

Project coverage is 37.41%. Comparing base (d6796e4) to head (5aaac4c).
Report is 2 commits behind head on main.

Files	Patch %	Lines
molSimplify/Classes/mol3D.py	13.95%	37 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #257      +/-   ##
==========================================
- Coverage   37.49%   37.41%   -0.08%     
==========================================
  Files          89       89              
  Lines       29689    29824     +135     
==========================================
+ Hits        11131    11158      +27     
- Misses      18558    18666     +108     

Flag	Coverage Δ
unittests	37.41% <13.95%> (-0.08%)	⬇️

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[jwtoney]

Looks great! 🫡