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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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BLD: Make `rdkit` an optional dependency (again) #251

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

rdkit is no longer a hard dependency of qmflows, so we don't need it here either.

codecov[bot] commented 2 years ago

Codecov Report

Merging #251 (5661851) into master (c9ed3a7) will increase coverage by 0.11%. The diff coverage is 96.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #251      +/-   ##
==========================================
+ Coverage   75.67%   75.78%   +0.11%     
==========================================
  Files          65       65              
  Lines        6910     6926      +16     
  Branches     1236     1236              
==========================================
+ Hits         5229     5249      +20     
+ Misses       1353     1349       -4     
  Partials      328      328
Impacted Files Coverage Δ
FOX/io/read_psf.py 79.92% <ø> (+0.38%) :arrow_up:
FOX/recipes/psf.py 84.08% <96.00%> (+0.67%) :arrow_up:
FOX/armc/err_funcs.py 50.00% <0.00%> (-6.67%) :arrow_down:
FOX/armc/__init__.py 100.00% <0.00%> (ø)
FOX/classes/multi_mol.py 72.78% <0.00%> (+0.24%) :arrow_up:
FOX/recipes/param.py 75.25% <0.00%> (+3.09%) :arrow_up:
FOX/recipes/similarity.py 100.00% <0.00%> (+4.65%) :arrow_up:

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