search

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

BUG: Fixed an issue wherein net charges weren't properly conserved in PES-averaged ARMC #235

Closed BvB93 closed 3 years ago

codecov[bot] commented 3 years ago

Codecov Report

Merging #235 (8ceb8a7) into master (1dc65c3) will decrease coverage by 0.13%. The diff coverage is 98.11%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #235      +/-   ##
==========================================
- Coverage   75.91%   75.78%   -0.14%     
==========================================
  Files          64       64              
  Lines        6850     6879      +29     
  Branches     1224     1232       +8     
==========================================
+ Hits         5200     5213      +13     
- Misses       1324     1341      +17     
+ Partials      326      325       -1
Impacted Files Coverage Δ
FOX/armc/sanitization.py 89.90% <83.33%> (+0.04%) :arrow_up:
FOX/armc/armc_pt.py 87.60% <100.00%> (+2.60%) :arrow_up:
FOX/armc/param_mapping.py 84.81% <100.00%> (+1.82%) :arrow_up:
FOX/functions/charge_utils.py 86.77% <100.00%> (+0.48%) :arrow_up:
FOX/entry_points.py 0.00% <0.00%> (-47.62%) :arrow_down:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 1dc65c3...8ceb8a7. Read the comment docs.