duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
165 stars 51 forks source link

Implement i-EIP method #283

Closed shoubhikraj closed 1 year ago

shoubhikraj commented 1 year ago

Improved Elastic Image Pair method


Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #283 (652941b) into v1.4.1 (4d66675) will decrease coverage by 1.07%. Report is 2 commits behind head on v1.4.1. The diff coverage is 34.28%.

:exclamation: Current head 652941b differs from pull request most recent head fc4198f. Consider uploading reports for the commit fc4198f to get more accurate results

@@            Coverage Diff             @@
##           v1.4.1     #283      +/-   ##
==========================================
- Coverage   97.33%   96.26%   -1.07%     
==========================================
  Files         203      205       +2     
  Lines       22438    22829     +391     
==========================================
+ Hits        21839    21977     +138     
- Misses        599      852     +253     
Flag Coverage Δ
unittests 96.26% <34.28%> (-1.07%) :arrow_down:

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

Files Changed Coverage Δ
autode/bracket/ieip.py 0.00% <0.00%> (ø)
autode/path/interpolation.py 84.84% <84.84%> (ø)
autode/bracket/base.py 96.00% <100.00%> (ø)
tests/test_path.py 100.00% <100.00%> (ø)

... and 2 files with indirect coverage changes