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 where parameter guessing could fail if no `.prm` file was provided #214

Closed BvB93 closed 3 years ago

codecov[bot] commented 3 years ago

Codecov Report

Merging #214 (883d35d) into master (6380500) will decrease coverage by 0.23%. The diff coverage is 68.08%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #214      +/-   ##
==========================================
- Coverage   76.29%   76.05%   -0.24%     
==========================================
  Files          60       60              
  Lines        6310     6335      +25     
  Branches     1077     1086       +9     
==========================================
+ Hits         4814     4818       +4     
- Misses       1225     1236      +11     
- Partials      271      281      +10
Impacted Files Coverage Δ
FOX/armc/guess.py 82.08% <57.14%> (-9.66%) :arrow_down:
FOX/armc/mc_post_process.py 71.42% <100.00%> (-9.22%) :arrow_down:
FOX/io/read_psf.py 81.54% <100.00%> (-1.07%) :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 6380500...2b2f5fc. Read the comment docs.