Require optional arguments of iodata.api functions to be specified with keywords

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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Require optional arguments of iodata.api functions to be specified with keywords #355

Closed tovrstra closed 4 months ago

tovrstra commented 4 months ago

This fixes one of the tasks in #191, deferred from #352.

This way, scripts using IOData become more readable, lower risk of bugs. It also gives us the freedom to reorganize optional arguments with less risk of breaking API compatibility. This change is in itself API-breaking.

I will YOLO-merge this on Friday, June 5, unless reviewed earlier.

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tovrstra commented 4 months ago

Thanks for checking! Mergin...