feat: making the nn search more robust

[kjappelbaum]

• we do not need to compute all nearest neighbors. The nn function from matminer.caching just did that. This can be inefficient for our use case and also lead to more issue than there really are

• we now dynamically choose the cutoff for the nn identification that is then passed to the Voronoi tesselation based on the largest diagonal of the cell

Related to: https://github.com/kjappelbaum/oximachinerunner/issues/50, https://github.com/kjappelbaum/oximachinerunner/issues/48

[codecov-io]

Codecov Report

Merging #34 (b7e89f4) into master (2789164) will increase coverage by 9.23%. The diff coverage is 90.90%.

@@            Coverage Diff             @@
##           master      #34      +/-   ##
==========================================
+ Coverage   35.58%   44.81%   +9.23%     
==========================================
  Files           7        5       -2     
  Lines        1155      801     -354     
==========================================
- Hits          411      359      -52     
+ Misses        744      442     -302     

Flag	Coverage Δ
unittests	44.81% <90.90%> (+9.23%)	:arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files	Coverage Δ
oximachine_featurizer/featurize.py	46.77% <87.50%> (+1.48%)	:arrow_up:
oximachine_featurizer/featurizer_local_property.py	90.24% <100.00%> (+55.39%)	:arrow_up:
oximachine_featurizer/utils.py

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