duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

Implement i-EIP method #299

Closed shoubhikraj closed 1 year ago

shoubhikraj commented 1 year ago

Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #299 (b8cf727) into v1.4.1 (86a8109) will increase coverage by 0.03%. Report is 2 commits behind head on v1.4.1. The diff coverage is 98.73%.

@@            Coverage Diff             @@
##           v1.4.1     #299      +/-   ##
==========================================
+ Coverage   97.33%   97.36%   +0.03%     
==========================================
  Files         203      206       +3     
  Lines       22445    22957     +512     
==========================================
+ Hits        21846    22352     +506     
- Misses        599      605       +6     
Flag Coverage Δ
unittests 97.36% <98.73%> (+0.03%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Files Changed Coverage Δ
autode/bracket/base.py 96.00% <ø> (ø)
autode/config.py 100.00% <ø> (ø)
autode/bracket/ieip.py 97.76% <97.76%> (ø)
autode/thermochemistry/igm.py 99.40% <98.64%> (+0.14%) :arrow_up:
autode/path/interpolation.py 98.82% <98.82%> (ø)
autode/bracket/imagepair.py 98.81% <100.00%> (ø)
tests/test_bracket/test_ieip.py 100.00% <100.00%> (ø)
tests/test_path.py 100.00% <100.00%> (ø)
tests/test_thermochem.py 100.00% <100.00%> (ø)

... and 2 files with indirect coverage changes

shoubhikraj commented 1 year ago

@t-young31 Happy for you to check this again, or merge if everything is fine