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Add from_species TS constructor #214

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merged 4 commits into from
Dec 17, 2022

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t-young31
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Resolves #211

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codecov bot commented Dec 11, 2022

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%) ⬇️

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%) ⬆️
autode/transition_states/transition_state.py 64.28% <100.00%> (+1.61%) ⬆️
tests/test_ts/test_ts_template.py 95.79% <100.00%> (-0.16%) ⬇️
tests/test_log.py 92.85% <0.00%> (-7.15%) ⬇️
autode/log/log.py 93.33% <0.00%> (-3.34%) ⬇️
tests/testutils.py 93.93% <0.00%> (-3.04%) ⬇️
tests/test_calculation.py 97.06% <0.00%> (-2.20%) ⬇️
tests/test_input_output.py 98.55% <0.00%> (-1.45%) ⬇️
tests/test_atoms.py 98.35% <0.00%> (-1.24%) ⬇️
... and 6 more

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@t-young31
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Project codecov addressed in #215

@t-young31 t-young31 merged commit 7e2bd65 into duartegroup:v1.3.4 Dec 17, 2022
@t-young31 t-young31 deleted the add_ts_constructor branch December 17, 2022 11:51
@t-young31 t-young31 linked an issue Jan 6, 2023 that may be closed by this pull request
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Implement ade.TransitionState.from_species()
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