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NASymmetry / MolSym

I can't believe it's NonAbelian!
MIT License
13 stars 6 forks source link

Bug fix: Build coordinate system w/o s-axis #22

Closed avcopan closed 11 months ago

avcopan commented 11 months ago

Here's another one. I had to do this to get your C3 molecule example to work for me:

H    1.000    1.000000    0.000000
H    1.000   -0.500000    0.866025
H    1.000   -0.500000   -0.866025
C   -1.000    0.984808    0.173648
C   -1.000   -0.642788    0.766044
C   -1.000   -0.342020   -0.939693
codecov-commenter commented 11 months ago

Codecov Report

Attention: 6 lines in your changes are missing coverage. Please review.

Comparison is base (ebfd7d1) 0.00% compared to head (8cd8848) 0.00%.

Files Patch % Lines
molsym/symtext/main.py 0.00% 6 Missing :warning:

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Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #22 +/- ## ===================================== Coverage 0.00% 0.00% ===================================== Files 22 22 Lines 2742 2744 +2 ===================================== - Misses 2742 2744 +2 ```

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sgoodlett commented 11 months ago

A sobering reminder that dot products of parallel vectors can be +1 or -1...