duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Added conformer Boltzmann weighting function #255

Closed aleksy-k closed 1 year ago

aleksy-k commented 1 year ago

Added a function in Conformers.py to Boltzmann weight the conformers. Conformers above a user-defined threshold will be removed (but we will keep the final conformer that takes it over the threshold)

Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #255 (2e531bf) into master (ab7c768) will decrease coverage by 0.01%. The diff coverage is 37.28%.

@@            Coverage Diff             @@
##           master     #255      +/-   ##
==========================================
- Coverage   97.00%   96.99%   -0.01%     
==========================================
  Files         195      196       +1     
  Lines       19944    20255     +311     
==========================================
+ Hits        19346    19647     +301     
- Misses        598      608      +10     
Flag Coverage Δ
unittests 96.99% <37.28%> (-0.01%) :arrow_down:

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

Impacted Files Coverage Δ
autode/conformers/conformers.py 84.21% <16.00%> (-15.79%) :arrow_down:
autode/transition_states/locate_tss.py 74.67% <50.00%> (-7.34%) :arrow_down:
autode/conformers/conformer.py 100.00% <100.00%> (ø)
autode/reactions/reaction.py 97.61% <100.00%> (+0.21%) :arrow_up:
autode/wrappers/MOPAC.py 92.82% <0.00%> (-1.03%) :arrow_down:
tests/test_wrappers/test_mopac.py 99.35% <0.00%> (-0.65%) :arrow_down:
autode/wrappers/XTB.py 98.53% <0.00%> (-0.03%) :arrow_down:
autode/atoms.py 100.00% <0.00%> (ø)
... and 35 more

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