Add Feature: Documentation Page for XAS Plugin #614
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Adds a full example for performing XAS calculations of Li2CO3 using the new XAS plugin. This covers workflow setup, with helpful suggestions to improve performance, as well as how to effectively utilise the post-processing tools provided.
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Applies various improvements to the text of the documentation to improve readability and clarify certain points
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Reformats the XAS documentation source code such that each sentence is on a separate line (where possible)
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Hi @superstar54, I reformatted the source code as you asked so that each sentence is on a separate line. Obviously this wasn't possible for lists, because the syntax doesn't let you do that, but hopefully that makes review easier. |
Adds a note at the start of the guide specifying which version of the QE App must be installed to access the XAS plugin, referring to the relevant How-To guide on installing/upgrading the App for instructions and specifying that the plugin is currently in a prerelease version.
docs/source/howto/xas.rst
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| If installing `via` the terminal, simply give the version number using the correct `PEP 440 version specifier`_\ : | ||
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| $ aiidalab install quantum-espresso>=v24.04.0a1 |
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There seems to be a bug in the aiidalab install. This command does not work as expected. I would suggest removing this part. We try to avoid the user using the command line if they can do it in the GUI.
Removes the CLI installation instructions from the XAS documentation due to known issues with the `aiidalab install` command
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Ok @superstar54, I've removed the CLI installation instructions. Hopefully this is now good-to-go. Just out of curiosity (and also in case this needs to be documented properly), is there already an issue page for the problem with |
In case of ">=", one needs to include - aiidalab install quantum-espresso>=v24.04.0a1
+ aiidalab install "quantum-espresso>=v24.04.0a1" |
Fixes an oversight from aiidalab#614 where the lithium carbonate example was not added to `Examples` in `__init__.py` and was thus not selectable as a structure.
Fixes an oversight from #614 where the lithium carbonate example was not added to `Examples` in `__init__.py` and was thus not selectable as a structure.
Overview
This PR adds a complete documentation set for using the XAS plugin of AiiDALab-QE, covering both calculation setup and post-processing of the final spectra using the Plotly-derived widget provided with the plugin. The instructions should adequately cover all features of the XAS App using a self-contained, robust, and well-tested example.
This will be followed up by a video demonstration of this example, as required for BIG-MAP project key deliverables, to accompany the documentation.
Note that the documentation example uses Li2CO3 as the structure, which has been added to the "From Examples" list in
src/aiidalab_qe/app/static/, so there shouldn't be any issues in the future with missing links to important files.