Curate AtomGrid construction examples #196
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marco-2023
commented
Oct 26, 2023
marco-2023
commented
- Removed AtomGrid construction example from docstrings.
- Created a Jupyter notebook with revised examples.
- Integrated the notebook into the Sphinx documentation.
- Removed AtomGrid construction example from docstrings. - Created a Jupyter notebook with revised examples. - Integrated the notebook into the Sphinx documentation.
FarnazH
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Nov 18, 2023
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@marco-2023 thanks for your PR. The content was great showcasing various ways to construct atomic grids. The examples/text were clear and well-described.
I shared my revisions in fd34341. Most of the changes are as described in #202 (review). Additionally,
- Can you clarify (add a comment) to describe where the
radius = 2.418849439520986was taken from? - The
mediumandfineexamples/plots ofAtormGrid.from_presetwere indistinguishable, so I changed the element for one from Li to H. I also combined the example showing therotatekeyword, so that different grids can be easily compared. The example is tighter now. - Some of the print statements were long requiring horizontal scrolling, so I changed the print format to make it easier for the users to change/understand things.
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