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duartegroup / autodE

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

Add `from_species` TS constructor #214

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #211

codecov[bot] commented 1 year ago

Codecov Report

Merging #214 (9ff0e9c) into v1.3.4 (af3daee) will decrease coverage by 0.06%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           v1.3.4     #214      +/-   ##
==========================================
- Coverage   97.08%   97.01%   -0.07%     
==========================================
  Files         195      195              
  Lines       20011    19962      -49     
==========================================
- Hits        19428    19367      -61     
- Misses        583      595      +12
Flag Coverage Δ
unittests 97.01% <100.00%> (-0.07%) :arrow_down:

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

Impacted Files Coverage Δ
autode/__init__.py 100.00% <100.00%> (ø)
autode/transition_states/base.py 67.61% <100.00%> (+1.13%) :arrow_up:
autode/transition_states/transition_state.py 64.28% <100.00%> (+1.61%) :arrow_up:
tests/test_ts/test_ts_template.py 95.79% <100.00%> (-0.16%) :arrow_down:
tests/test_log.py 92.85% <0.00%> (-7.15%) :arrow_down:
autode/log/log.py 93.33% <0.00%> (-3.34%) :arrow_down:
tests/testutils.py 93.93% <0.00%> (-3.04%) :arrow_down:
tests/test_calculation.py 97.06% <0.00%> (-2.20%) :arrow_down:
tests/test_input_output.py 98.55% <0.00%> (-1.45%) :arrow_down:
tests/test_atoms.py 98.35% <0.00%> (-1.24%) :arrow_down:
... and 6 more

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t-young31 commented 1 year ago

Project codecov addressed in #215