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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 the new `PSFContainer.sort_values` method #237

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Adds a method for sorting values of PSFContainer.atoms.

codecov[bot] commented 3 years ago

Codecov Report

Merging #237 (8dde751) into master (f04dfef) will increase coverage by 0.05%. The diff coverage is 91.07%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #237      +/-   ##
==========================================
+ Coverage   76.64%   76.69%   +0.05%     
==========================================
  Files          64       64              
  Lines        6666     6703      +37     
  Branches     1174     1180       +6     
==========================================
+ Hits         5109     5141      +32     
- Misses       1250     1255       +5     
  Partials      307      307
Impacted Files Coverage Δ
FOX/io/read_psf.py 82.33% <90.24%> (+0.45%) :arrow_up:
FOX/recipes/psf.py 83.40% <93.33%> (-0.15%) :arrow_down:

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