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duartegroup / autodE

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

Inherit solvent in TS guess from_species #185

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #184

codecov[bot] commented 1 year ago

Codecov Report

Merging #185 (ea395f3) into master (88a5fc0) will increase coverage by 0.00%. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master     #185   +/-   ##
=======================================
  Coverage   96.95%   96.96%           
=======================================
  Files         194      195    +1     
  Lines       19833    19841    +8     
=======================================
+ Hits        19230    19238    +8     
  Misses        603      603
Flag Coverage Δ
unittests 96.96% <100.00%> (+<0.01%) :arrow_up:

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

Impacted Files Coverage Δ
autode/transition_states/ts_guess.py 90.58% <100.00%> (ø)
tests/test_ts/test_ts_guess.py 100.00% <100.00%> (ø)

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