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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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BUG: Fix potential index mismatches in the psf/molecule validation #286

Closed BvB93 closed 1 year ago

BvB93 commented 1 year ago

cc @RobertaPascazio

Fix an exception that can arise when the psf index mismatches with those of the passed molecules atom. Possible when working on slices of a larger dataframe.

codecov[bot] commented 1 year ago

Codecov Report

Merging #286 (3dcfb95) into master (910de1c) will increase coverage by 0.04%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #286      +/-   ##
==========================================
+ Coverage   72.43%   72.47%   +0.04%     
==========================================
  Files          66       66              
  Lines        7129     7129              
  Branches     1497     1497              
==========================================
+ Hits         5164     5167       +3     
+ Misses       1638     1636       -2     
+ Partials      327      326       -1
Impacted Files Coverage Δ
FOX/io/read_psf.py 80.11% <100.00%> (ø)

... and 1 file with indirect coverage changes