duartegroup / autodE

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

Add reaction step checkpointing #215

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #150 #207 #209


TODO

codecov[bot] commented 1 year ago

Codecov Report

Merging #215 (54d77a3) into v1.3.4 (af3daee) will increase coverage by 0.05%. The diff coverage is 98.37%.

@@            Coverage Diff             @@
##           v1.3.4     #215      +/-   ##
==========================================
+ Coverage   97.08%   97.14%   +0.05%     
==========================================
  Files         195      196       +1     
  Lines       20011    20096      +85     
==========================================
+ Hits        19428    19522      +94     
+ Misses        583      574       -9     
Flag Coverage Δ
unittests 97.14% <98.37%> (+0.05%) :arrow_up:

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

Impacted Files Coverage Δ
tests/test_wrappers/test_nwchem.py 100.00% <ø> (ø)
tests/test_calculation.py 99.25% <66.66%> (-0.02%) :arrow_down:
tests/test_log.py 93.75% <66.66%> (-6.25%) :arrow_down:
tests/test_utils.py 96.51% <91.66%> (+0.19%) :arrow_up:
autode/__init__.py 100.00% <100.00%> (ø)
autode/atoms.py 100.00% <100.00%> (ø)
autode/conformers/conformer.py 100.00% <100.00%> (ø)
autode/hessians.py 99.17% <100.00%> (ø)
autode/reactions/reaction.py 97.61% <100.00%> (+0.21%) :arrow_up:
autode/reactions/reaction_types.py 100.00% <100.00%> (ø)
... and 22 more

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