ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Update coord conver #692

Closed JintaoWu98 closed 10 months ago

JintaoWu98 commented 11 months ago

Modification in ARC/ipython/Tools/coordinates conversions.ipynb

  1. Improved path of example for xyz_to_str
  2. Replaced wrong zmat_to_xyz in conversions example
  3. Added test_coordinates_converter_tools_notebook to converter
codecov[bot] commented 11 months ago

Codecov Report

Merging #692 (15dd158) into main (c4b41cc) will increase coverage by 0.01%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #692      +/-   ##
==========================================
+ Coverage   73.19%   73.20%   +0.01%     
==========================================
  Files          99       99              
  Lines       26533    26537       +4     
  Branches     5549     5549              
==========================================
+ Hits        19421    19427       +6     
+ Misses       5771     5770       -1     
+ Partials     1341     1340       -1     
Flag Coverage Δ
unittests 73.20% <100.00%> (+0.01%) :arrow_up:

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Files Changed Coverage Δ
arc/species/converter_test.py 99.24% <100.00%> (+<0.01%) :arrow_up:

... and 1 file with indirect coverage changes

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alongd commented 10 months ago

@JintaoWu98, the tests fail due to a mismatch of the very last digits in the coords, see here. Try to use this function for the comparison in the test.

JintaoWu98 commented 10 months ago

@JintaoWu98, the tests fail due to a mismatch of the very last digits in the coords, see here. Try to use this function for the comparison in the test.

Got it! Thanks! I will try and fix it again.

alongd commented 10 months ago

@JintaoWu98, looking great, thanks!! Could you please squash the two last commit together, and also rebase this branch?