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

ENH: Export warnings to the logger when running ARMC #271

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Also includes a couple of CI updates.

codecov[bot] commented 2 years ago

Codecov Report

Merging #271 (82faabc) into master (c9927ab) will increase coverage by 0.01%. The diff coverage is 100.00%.

:exclamation: Current head 82faabc differs from pull request most recent head 851d886. Consider uploading reports for the commit 851d886 to get more accurate results

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #271      +/-   ##
==========================================
+ Coverage   75.24%   75.25%   +0.01%     
==========================================
  Files          66       66              
  Lines        7081     7092      +11     
  Branches     1358     1358              
==========================================
+ Hits         5328     5337       +9     
- Misses       1412     1414       +2     
  Partials      341      341
Impacted Files Coverage Δ
FOX/armc/run_armc.py 76.92% <100.00%> (+5.04%) :arrow_up:
FOX/functions/charge_utils.py 85.07% <0.00%> (-1.08%) :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 c9927ab...851d886. Read the comment docs.