duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
161 stars 49 forks source link

Fix DHSGS large step size bug #297

Closed shoubhikraj closed 10 months ago

shoubhikraj commented 10 months ago

Checklist

codecov[bot] commented 10 months ago

Codecov Report

Merging #297 (315f4c2) into v1.4.1 (86a8109) will increase coverage by 0.00%. Report is 1 commits behind head on v1.4.1. The diff coverage is 98.90%.

@@           Coverage Diff           @@
##           v1.4.1     #297   +/-   ##
=======================================
  Coverage   97.33%   97.33%           
=======================================
  Files         203      203           
  Lines       22445    22492   +47     
=======================================
+ Hits        21846    21893   +47     
  Misses        599      599           
Flag Coverage Δ
unittests 97.33% <98.90%> (+<0.01%) :arrow_up:

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Files Changed Coverage Δ
autode/config.py 100.00% <ø> (ø)
autode/thermochemistry/igm.py 99.40% <98.64%> (+0.14%) :arrow_up:
autode/bracket/base.py 96.00% <100.00%> (ø)
autode/bracket/dhs.py 98.40% <100.00%> (+<0.01%) :arrow_up:
tests/test_bracket/test_dhs.py 100.00% <100.00%> (ø)
tests/test_thermochem.py 100.00% <100.00%> (ø)
shoubhikraj commented 10 months ago

@t-young31 Could you please rerun the failing CI runs again?

t-young31 commented 10 months ago

@shoubhikraj happy to merge?

shoubhikraj commented 10 months ago

@t-young31 Yes sure!