search

nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
Other
16 stars 2 forks source link

ENH: Minor improvements to computing the ligand conformer optimization cost function #241

Closed BvB93 closed 2 years ago

codecov[bot] commented 2 years ago

Codecov Report

Merging #241 (6e2b65c) into master (0c57255) will increase coverage by 0.04%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #241      +/-   ##
==========================================
+ Coverage   67.95%   67.99%   +0.04%     
==========================================
  Files          50       50              
  Lines        4103     4109       +6     
  Branches      769      770       +1     
==========================================
+ Hits         2788     2794       +6     
  Misses       1154     1154              
  Partials      161      161
Impacted Files Coverage Δ
CAT/attachment/ligand_opt.py 81.41% <100.00%> (ø)
CAT/attachment/optimize_rotmat.py 89.18% <100.00%> (+2.09%) :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 0c57255...6e2b65c. Read the comment docs.