Add an example of GCH for molecular materials #171
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Can you run the notebook so we can see the outputs? |
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Looks like the doc builder does not honor |
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Yes, unfortunately you have to also add this to docs/requirements.txt for now. This, issue will be fixed in #170. |
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OK we can wait for #170 to be merged. Can someone instruct on how to set up data import? I guess we don't want to ad 5MB of features to the main repo. |
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Also, is everyone happy with having try - except import clauses to show how one could compute features using rascaline? |
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I would not against using a rascaline in an howto. What about in an extra howto guide? Personally, I don't like putting these |
OK, solved I think - hid the cells in nbsphinx, I don't think we can get an embedded chemiscope even though it'd be amazing. In all events, not needed for this PR |
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OK to merge? |
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| - Fingerprint Selection: | ||
| - Features and Samples Selection: |
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Was this an intentional change?
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Yes - the text and methods below refers to both features and samples, so it seemed more consistent to mention also samples in the title.
| def _linear_interpolator(points, values): | ||
| """ | ||
| Returns linear interpolater for unstructured D-D data. Tessellate the input point | ||
| Returns linear interpolator for unstructured D-D data. Tessellate the input point |
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I typically don't like multiple types of changes within one PR, can you roll these into a separate one?
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I am all for consistency but I'm not going to make a separate pull request to correct a couple of typos.
Two lingering things then should be good |
This is a simple but complete example of calculations of the GCH for a dataset of organic crystal polymorphs