Cleaned up and converted to rascaline the selection example #35
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Here is the build version of the cookbook in this pull request: documentation.zip, you can view it locally by unzipping |
| This is an example of the selection of a diverse subset of structures | ||
| from a dataset of candidates (a collection of barium titanate structures) | ||
| using SOAP features and FPS and CUR selection. It then also demonstrates | ||
| how the same techniques can be used to select the most relevant features. | ||
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| It showcases the use of ``rascaline`` to compute descriptors for a | ||
| database of atomic structures, and ``scikit-matter`` to compute the | ||
| FPS and CUR selections. The structures are visualized using ``chemiscope`` widgets. |
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I think unfortunately this nowhere rendered for now.
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We should put this in the header of the example maybe?
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But then this is a bit duplicated, no? The problem is that we somehow abusing the structure of the gallery. I think the idea is that several example scripts are within one folder while we always only have one.
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for sure we are abusing the structure a bit here =). What I meant was to have an empty README, and push the content to the example if it is important
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The README is not rendered for any example I thought it was more of a reminder for someone that want to modify the directory to understand what it is.
I do not know for me it is fine both having it empty and putting this in the *py file or keep it here and not have it rendered.
A part for this for me the PR is fine
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I was considering this more as a reminder for developers - it's true that the notebook format is self-documenting but I like for the README to say something
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I agree with michele if is ok for the others I would merge
Now that CI and local kind of work, we can start making the examples nicer and advertise them a bit.