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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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ENH: Add special casing for zero-division in the ARMC error func #278

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

The error functions will now return infinity instead of nan when 0-division occurs upon computing ARMC error functions. An exception is made for the special case wherein both operands are zero, in which case the resulting error will also be zero.

codecov[bot] commented 2 years ago

Codecov Report

Merging #278 (1c8dbf1) into master (11ad965) will decrease coverage by 0.25%. The diff coverage is 7.14%.

@@            Coverage Diff             @@
##           master     #278      +/-   ##
==========================================
- Coverage   75.32%   75.07%   -0.26%     
==========================================
  Files          66       66              
  Lines        7093     7104      +11     
  Branches     1358     1363       +5     
==========================================
- Hits         5343     5333      -10     
- Misses       1410     1434      +24     
+ Partials      340      337       -3
Impacted Files Coverage Δ
FOX/armc/err_funcs.py 22.12% <7.14%> (-4.94%) :arrow_down:
FOX/io/read_xyz.py 71.15% <0.00%> (+0.13%) :arrow_up:

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