duartegroup / autodE

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

Remove deprecated get method calls #238

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #217


Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #238 (6c4156c) into v1.4.0 (1f42142) will increase coverage by 0.36%. The diff coverage is 97.18%.

@@            Coverage Diff             @@
##           v1.4.0     #238      +/-   ##
==========================================
+ Coverage   96.86%   97.22%   +0.36%     
==========================================
  Files         195      195              
  Lines       20403    20392      -11     
==========================================
+ Hits        19763    19827      +64     
+ Misses        640      565      -75     
Flag Coverage Δ
unittests 97.22% <97.18%> (+0.36%) :arrow_up:

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

Impacted Files Coverage Δ
autode/calculations/calculation.py 99.11% <ø> (-0.21%) :arrow_down:
autode/transition_states/transition_state.py 70.12% <22.22%> (-4.55%) :arrow_down:
autode/neb/original.py 95.97% <96.96%> (-1.73%) :arrow_down:
autode/__init__.py 100.00% <100.00%> (ø)
autode/constraints.py 98.78% <100.00%> (+0.07%) :arrow_up:
autode/neb/ci.py 82.60% <100.00%> (-1.84%) :arrow_down:
autode/neb/idpp.py 100.00% <100.00%> (ø)
autode/neb/neb.py 100.00% <100.00%> (ø)
autode/opt/optimisers/dimer.py 98.03% <100.00%> (-0.02%) :arrow_down:
autode/path/__init__.py 100.00% <100.00%> (ø)
... and 19 more

... and 8 files with indirect coverage changes

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