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: Fix PES-averaged ARMC failing to create multiple `ParamMapping` columns #264

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

cc @RobertaPascazio

codecov[bot] commented 2 years ago

Codecov Report

Merging #264 (cf91569) into master (da02694) will decrease coverage by 0.06%. The diff coverage is 25.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #264      +/-   ##
==========================================
- Coverage   75.32%   75.25%   -0.07%     
==========================================
  Files          66       66              
  Lines        7044     7053       +9     
  Branches     1351     1354       +3     
==========================================
+ Hits         5306     5308       +2     
- Misses       1401     1408       +7     
  Partials      337      337
Impacted Files Coverage Δ
FOX/armc/param_mapping.py 83.66% <12.50%> (-1.95%) :arrow_down:
FOX/armc/sanitization.py 89.15% <50.00%> (-0.70%) :arrow_down:
FOX/io/read_psf.py 80.11% <0.00%> (ø)
FOX/armc/armc_pt.py 87.60% <0.00%> (+2.47%) :arrow_up:

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 da02694...cf91569. Read the comment docs.