Symmetry v2 - minor fixes and enhancements #240
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weisscharlesj
commented
Sep 20, 2025
weisscharlesj
commented
- Fixed docstrings not appearing for multiple functions due to decorators.
- Fixed a few typos in character table data in tables.py. Multiple are due to common errors in obscure point groups that have propagated over the years (see J. Chem. Educ. 84 (11), 1882-1884). This reference has been included in tables.py along with notes where appropriate.
- Fixed docstring typos (indentations and parameter orders).
- Added symmetry operation coefficients to print_header() and print_table() for user convenience.
- Added symmetry.ipynb notebook to the example folder.
Fixed issue with some docstrings not appearing due to the return_dict and return_dict_method decorators. Also fixed output indentations in docstring examples.
Added coefficients to symmetry operation symbols in print_header() and print_table() functions as a convenience for the user. This makes it easier for the user to know the order, type, and number of symmetry operations for a point group without having to pull out character tables from another source.
Fixed typos in tables.py data. Multiple are due to errors in character tables. See J. Chem. Educ. 84(11), 1882-1884 for explanation of errors that have propagated over the years.
Removed unnecessary print() and updated docstring to match parameter order in the function.
Added symmetry.ipynb examples to the examples folder demonstrating key features of the symmetry module.
Fixed docstring examples causing docstring tests to fail. Added to .gitignore file.
Fixed additional errors in docstring tests.
weisscharlesj
changed the title
Fixed _normalize_salcs() issue with it not normalizing ints as intended. calc_salc_func() outputs now are more consistent, and avoids errors in edge cases. Updated tests accordingly by changing variables from x to 1.0*x.
Modified _normalize_salcs() so that coefficients such as 1.0 and 2.0 are returned as ints. This cleans up the output for the user. For example, instead of getting [1.0*a + 1.0*b + 1.0*c], it now returns [a + b + c]. Updated tests accordingly.
Added _normalize_salcs_expr() to normalize SALCs from the projection operator method. This simplifies the output from [4*a + 4*b + 4*c] to [a + b + c], for example.
weisscharlesj
changed the title
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This PR is ready for review. It fixes a few minor bugs and typos in the symmetry module and adds some enhancements for user convenience and makes the SALC outputs more consistent across examples. Bug fixes
Enhancements
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This looks great, I'll try to mint a new patch release of ChemPy ASAP. Thank you for this. |
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Released as v0.10.1 |
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