duartegroup / autodE

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

Temp as value #306

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #291

Sorry about the diff – I updated black and it decided to delete a bunch of lines. Files changed:


Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #306 (6756d20) into v1.4.1 (d29a528) will increase coverage by 0.15%. Report is 1 commits behind head on v1.4.1. The diff coverage is 97.76%.

:exclamation: Current head 6756d20 differs from pull request most recent head 93704e7. Consider uploading reports for the commit 93704e7 to get more accurate results

@@            Coverage Diff             @@
##           v1.4.1     #306      +/-   ##
==========================================
+ Coverage   97.20%   97.35%   +0.15%     
==========================================
  Files         204      206       +2     
  Lines       22896    23044     +148     
==========================================
+ Hits        22256    22435     +179     
+ Misses        640      609      -31     
Flag Coverage Δ
unittests 97.35% <97.76%> (+0.15%) :arrow_up:

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

Files Coverage Δ
autode/__init__.py 100.00% <100.00%> (ø)
autode/atoms.py 100.00% <ø> (ø)
autode/bond_rearrangement.py 96.28% <ø> (ø)
autode/calculations/executors.py 97.62% <ø> (ø)
autode/calculations/output.py 100.00% <ø> (ø)
autode/config.py 100.00% <100.00%> (ø)
autode/conformers/conf_gen.py 94.83% <100.00%> (ø)
autode/conformers/conformer.py 100.00% <ø> (ø)
autode/conformers/conformers.py 100.00% <ø> (ø)
autode/constants.py 100.00% <ø> (ø)
... and 130 more

... and 2 files with indirect coverage changes