duartegroup / autodE

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

BITSS optimiser #232

Closed shoubhikraj closed 1 year ago

shoubhikraj commented 1 year ago

Add BITSS optimiser (draft)

codecov[bot] commented 1 year ago

Codecov Report

Merging #232 (f9061ab) into master (6813afd) will decrease coverage by 1.88%. The diff coverage is 37.13%.

:exclamation: Current head f9061ab differs from pull request most recent head 60beb91. Consider uploading reports for the commit 60beb91 to get more accurate results

@@            Coverage Diff             @@
##           master     #232      +/-   ##
==========================================
- Coverage   97.13%   95.26%   -1.88%     
==========================================
  Files         196      196              
  Lines       20131    20743     +612     
==========================================
+ Hits        19554    19760     +206     
- Misses        577      983     +406     
Flag Coverage Δ
unittests 95.26% <37.13%> (-1.88%) :arrow_down:

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

Impacted Files Coverage Δ
autode/opt/optimisers/bitss.py 0.00% <0.00%> (ø)
tests/test_hessian.py 98.57% <83.33%> (ø)
autode/utils.py 95.45% <91.86%> (-0.59%) :arrow_down:
tests/test_utils.py 96.94% <97.84%> (+0.43%) :arrow_up:
autode/__init__.py 100.00% <100.00%> (ø)
autode/config.py 100.00% <100.00%> (ø)
autode/conformers/conformers.py 100.00% <100.00%> (ø)
autode/constraints.py 98.70% <100.00%> (ø)
autode/hessians.py 99.17% <100.00%> (ø)
autode/neb/original.py 97.69% <100.00%> (-0.01%) :arrow_down:
... and 13 more

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shoubhikraj commented 1 year ago

Lots of bugs, will fix and open a new PR