theochem / iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.
https://iodata.readthedocs.io/
GNU Lesser General Public License v3.0
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Clarify physicists' versus chemists' notation conventions #364

Closed tovrstra closed 4 months ago

tovrstra commented 4 months ago

This may help for issue #362. (If it doesn't, improving clarity never hurts.)

I've tried fixing related typos, and also fixed a minor in the docstring code: it now only adds a "Notes" section when there are notes.

Summary by Sourcery

This pull request standardizes the terminology from 'physicist's notation' to 'physicists' notation' across multiple files for consistency and improves the clarity of documentation by conditionally adding a 'Notes' section.

sourcery-ai[bot] commented 4 months ago

Reviewer's Guide by Sourcery

This pull request addresses issue #362 by clarifying the use of physicists' versus chemists' notation conventions across multiple files. It corrects terminology in comments and docstrings, adds notes to clarify notation conventions, and improves docstring generation by conditionally including 'Notes' sections.

File-Level Changes

Files Changes
iodata/formats/fcidump.py
iodata/formats/gaussianlog.py
iodata/iodata.py
iodata/test/test_fcidump.py
Corrected 'Physicist's notation' to 'physicists' notation' across multiple files to ensure consistency in terminology.
iodata/formats/fcidump.py
iodata/formats/gaussianlog.py
Added LOAD_ONE_NOTES and DUMP_ONE_NOTES to clarify the use of physicists' and chemists' notation conventions.
iodata/docstrings.py Improved docstring generation by conditionally adding 'Notes' section only when notes are present.

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tovrstra commented 4 months ago

Thanks for checking!