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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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TST,ENH: Enable `FOX.properties.FromResult` tests #204

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

This PR enables the tests for the FromResult class.

In addition, it adds a caching mechanism to aforementioned class, allowing its' instances to reuse the output of successive FromResult.from_result calls.

codecov[bot] commented 3 years ago

Codecov Report

Merging #204 (fc738ab) into master (9887a38) will increase coverage by 0.71%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #204      +/-   ##
==========================================
+ Coverage   75.52%   76.24%   +0.71%     
==========================================
  Files          59       59              
  Lines        6129     6146      +17     
  Branches     1024     1026       +2     
==========================================
+ Hits         4629     4686      +57     
+ Misses       1243     1201      -42     
- Partials      257      259       +2
Impacted Files Coverage Δ
FOX/properties/base.py 79.69% <100.00%> (+2.27%) :arrow_up:
FOX/properties/bulk_modulus.py 94.44% <100.00%> (+44.44%) :arrow_up:
FOX/properties/pressure.py 95.91% <100.00%> (+55.91%) :arrow_up:
FOX/io/read_psf.py 80.41% <0.00%> (ø)

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