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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
9 stars 8 forks source link

ENH: Various `FOX.properties` improvements and fixes #194

Closed BvB93 closed 3 years ago

codecov[bot] commented 3 years ago

Codecov Report

Merging #194 (04c1854) into master (47de7e2) will decrease coverage by 0.04%. The diff coverage is 38.18%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #194      +/-   ##
==========================================
- Coverage   75.07%   75.03%   -0.05%     
==========================================
  Files          61       61              
  Lines        6011     6028      +17     
  Branches     1004     1015      +11     
==========================================
+ Hits         4513     4523      +10     
- Misses       1241     1242       +1     
- Partials      257      263       +6
Impacted Files Coverage Δ
FOX/armc/monte_carlo.py 81.33% <0.00%> (+0.77%) :arrow_up:
FOX/entry_points.py 47.61% <ø> (ø)
FOX/io/read_temp.py 66.66% <0.00%> (ø)
FOX/properties/__init__.py 100.00% <ø> (ø)
FOX/properties/pressure.py 55.31% <23.07%> (-0.50%) :arrow_down:
FOX/properties/bulk_modulus.py 62.50% <40.00%> (+3.52%) :arrow_up:
FOX/properties/base.py 60.50% <42.10%> (-1.54%) :arrow_down:
FOX/io/read_xyz.py 71.01% <66.66%> (-1.72%) :arrow_down:
FOX/armc/schemas.py 98.91% <100.00%> (ø)
FOX/functions/charge_parser.py 84.26% <100.00%> (ø)
... and 1 more

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