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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: Allow users to specify unique settings for each PES-Averaged ARMC molecule #175

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Closes https://github.com/nlesc-nano/auto-FOX/issues/171

codecov[bot] commented 3 years ago

Codecov Report

Merging #175 (725dbaa) into master (d4b2d80) will decrease coverage by 0.05%. The diff coverage is 88.09%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #175      +/-   ##
==========================================
- Coverage   72.13%   72.08%   -0.06%     
==========================================
  Files          58       57       -1     
  Lines        5865     5850      -15     
  Branches      983      981       -2     
==========================================
- Hits         4231     4217      -14     
+ Misses       1387     1386       -1     
  Partials      247      247
Impacted Files Coverage Δ
FOX/armc/schemas.py 98.89% <71.42%> (-1.11%) :arrow_down:
FOX/armc/sanitization.py 90.36% <85.71%> (-0.41%) :arrow_down:
FOX/armc/armc_pt.py 78.33% <88.88%> (+0.65%) :arrow_up:
FOX/armc/package_manager.py 67.87% <100.00%> (+0.29%) :arrow_up:
FOX/io/hdf5_utils.py 77.21% <100.00%> (-0.23%) :arrow_down:
FOX/testing_utils.py 72.29% <100.00%> (-0.19%) :arrow_down:

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