duartegroup / autodE

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

Refactor primitive coordinates and optimisers #303

Closed shoubhikraj closed 9 months ago

shoubhikraj commented 9 months ago

Resolves #265


Checklist

codecov[bot] commented 9 months ago

Codecov Report

Merging #303 (554955a) into v1.4.1 (db7b03d) will increase coverage by 0.03%. The diff coverage is 97.50%.

@@            Coverage Diff             @@
##           v1.4.1     #303      +/-   ##
==========================================
+ Coverage   97.33%   97.36%   +0.03%     
==========================================
  Files         206      206              
  Lines       22957    22966       +9     
==========================================
+ Hits        22345    22361      +16     
+ Misses        612      605       -7     
Flag Coverage Δ
unittests 97.36% <97.50%> (+0.03%) :arrow_up:

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

Files Coverage Δ
autode/bracket/imagepair.py 98.81% <100.00%> (ø)
autode/opt/coordinates/cartesian.py 100.00% <100.00%> (ø)
autode/opt/coordinates/dic.py 100.00% <100.00%> (ø)
autode/opt/coordinates/primitives.py 98.18% <100.00%> (ø)
autode/opt/optimisers/base.py 97.02% <100.00%> (ø)
autode/opt/optimisers/crfo.py 99.19% <100.00%> (+0.01%) :arrow_up:
autode/opt/optimisers/prfo.py 97.82% <100.00%> (+0.15%) :arrow_up:
autode/opt/optimisers/rfo.py 100.00% <100.00%> (ø)
tests/test_opt/test_coordiantes.py 100.00% <100.00%> (ø)
tests/test_opt/test_crfo.py 100.00% <100.00%> (ø)
... and 2 more

... and 1 file with indirect coverage changes

shoubhikraj commented 9 months ago

@t-young31 Hi, the tests are failing from an error in import from conda. The release notes in the latest version of conda says that the imported function has been removed. Also, conda seems to be including the mamba solver now, so it should be possible to get rid of the mamba dependency for CI.