duartegroup / autodE

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

PRFO TS optimiser improvements #199

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Closes #195 #196 #197


TODO

codecov[bot] commented 1 year ago

Codecov Report

Merging #199 (4d68fa9) into v1.3.3 (f383408) will increase coverage by 0.02%. The diff coverage is 97.88%.

@@            Coverage Diff             @@
##           v1.3.3     #199      +/-   ##
==========================================
+ Coverage   96.97%   97.00%   +0.02%     
==========================================
  Files         195      195              
  Lines       19863    19944      +81     
==========================================
+ Hits        19263    19346      +83     
+ Misses        600      598       -2     
Flag Coverage Δ
unittests 97.00% <97.88%> (+0.02%) :arrow_up:

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

Impacted Files Coverage Δ
autode/config.py 100.00% <ø> (ø)
autode/species/species.py 99.20% <ø> (ø)
setup.py 0.00% <ø> (ø)
autode/transition_states/transition_state.py 62.66% <83.33%> (ø)
autode/opt/optimisers/base.py 98.69% <94.73%> (+0.06%) :arrow_up:
autode/opt/optimisers/prfo.py 97.50% <96.15%> (+0.27%) :arrow_up:
autode/__init__.py 100.00% <100.00%> (ø)
autode/calculations/executors.py 98.37% <100.00%> (+0.02%) :arrow_up:
autode/opt/coordinates/cartesian.py 100.00% <100.00%> (ø)
autode/opt/coordinates/dic.py 100.00% <100.00%> (ø)
... and 9 more

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