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Small fixes #123

Merged
merged 4 commits into from
Jan 21, 2025
Merged

Small fixes #123

merged 4 commits into from
Jan 21, 2025

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mcocdawc
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  • use arctan(x, y) == arctan(x / r, y / r) for non-zero r and get rid of unnecessary division. Spotted by @nwhel
  • added missing rst files for the new pyscf conversion methods.

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codecov bot commented Jan 15, 2025

Codecov Report

Attention: Patch coverage is 0% with 2 lines in your changes missing coverage. Please review.

Project coverage is 0.00%. Comparing base (651ddc0) to head (0848851).
Report is 2 commits behind head on master.

Files with missing lines Patch % Lines
...ord/_cartesian_coordinates/_cart_transformation.py 0.00% 1 Missing ⚠️
...oord/_cartesian_coordinates/_cartesian_class_io.py 0.00% 1 Missing ⚠️
Additional details and impacted files
@@          Coverage Diff           @@
##           master    #123   +/-   ##
======================================
  Coverage    0.00%   0.00%           
======================================
  Files          29      29           
  Lines        2761    2761           
======================================
  Misses       2761    2761           

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@nwhel nwhel left a comment

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Looks good, arctan2 always uses either a defined value for when x or y is 0 or the ratio of the arguments, so this is equivalent and will allow arctan2 to handle the r = 0 case, which I believe is the desired behavior.

@mcocdawc mcocdawc merged commit d945105 into master Jan 21, 2025
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@mcocdawc mcocdawc deleted the small_fixes branch January 21, 2025 17:02
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2 participants