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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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Extend the examples in `getting_started.rst` and run them as unit tests #210

Open tovrstra opened 4 years ago

tovrstra commented 4 years ago

The examples in getting_started.rst are a bit limited and could be extended (in line with the manuscript). They should also be tested in the unit tests to make sure they keep working. This can be accomplished by writing them as python scripts in the iodata/test/data directory. These files can be easily accessed by the unit tests and included in the documentation with the literalinclude directive.

tovrstra commented 4 months ago

Adding more examples is not critical for 1.0.0, so I'm removing this issue from the milestone.