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Reorganise namespaces #111

Merged
merged 8 commits into from
Jan 9, 2025
Merged

Reorganise namespaces #111

merged 8 commits into from
Jan 9, 2025

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mcocdawc
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@mcocdawc mcocdawc commented Jan 9, 2025

Created explicit src/chemcoord/xyz_functions.py and src/chemcoord/zmat_functions.py files that pull in all the names for the public namespace.

Advantages:

  • self-explaining structure of what is exported to the public namespace
  • get rid of @export decorator
  • get rid of the shenanigan of modifying sys.modules

Fixes #110

minor fix on the way:
removed the UTF8 header declaration

@mcocdawc mcocdawc merged commit cd83b30 into master Jan 9, 2025
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@mcocdawc mcocdawc deleted the reorganise_namespaces branch January 9, 2025 16:26
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codecov bot commented Jan 9, 2025

Codecov Report

Attention: Patch coverage is 0% with 50 lines in your changes missing coverage. Please review.

Project coverage is 0.00%. Comparing base (521240f) to head (0b7bc54).
Report is 1 commits behind head on master.

Files with missing lines Patch % Lines
src/chemcoord/__init__.py 0.00% 12 Missing ⚠️
...hemcoord/_internal_coordinates/_zmat_class_core.py 0.00% 7 Missing ⚠️
...cartesian_coordinates/_cartesian_class_get_zmat.py 0.00% 5 Missing ⚠️
...rd/_cartesian_coordinates/_cartesian_class_core.py 0.00% 4 Missing ⚠️
...cartesian_coordinates/_cartesian_class_symmetry.py 0.00% 3 Missing ⚠️
...ord/_cartesian_coordinates/cartesian_class_main.py 0.00% 3 Missing ⚠️
.../chemcoord/_cartesian_coordinates/xyz_functions.py 0.00% 2 Missing ⚠️
...oord/_internal_coordinates/_zmat_transformation.py 0.00% 2 Missing ⚠️
.../chemcoord/_internal_coordinates/zmat_functions.py 0.00% 2 Missing ⚠️
...ord/_cartesian_coordinates/_cart_transformation.py 0.00% 1 Missing ⚠️
... and 9 more
Additional details and impacted files
@@          Coverage Diff           @@
##           master    #111   +/-   ##
======================================
  Coverage    0.00%   0.00%           
======================================
  Files          27      29    +2     
  Lines        2787    2773   -14     
======================================
+ Misses       2787    2773   -14     

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improve namespace structure
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