The COSMO cookbook contains recipes for atomic-scale modelling for materials and molecules, with a particular focus on machine learning and statistical sampling methods. Rather than focusing on the usage of a specific package (see the COSMO github page for a list of available tools, and their documentations) this cookbook provides concrete examples of the solution of modeling problems using a combination of the various tools.
When you add a new example, you can build the doc and check if your code runs with
tox -e docsTo visualize the generated cookbook open in a browser the file
<cookbook folder>/docs/build/html/index.html.
When you generate the examples locally all the notebook will be automatically generated
in the folder <cookbook folder>/docs/src/examples/<name of the example>
Sometimes the doc preview from readthedocs is not correcty rendered. If something works in your local build but not in the readthedocs PR preview. It could that the issue is fixed once you merge with the main branch.
Chemiscope widgets are not currently integrated into our sphinx gallery.
We welcome and recognize all contributions. You can see a list of current contributors in the contributors tab. See Contributing.md for an introduction to requirements and best practices for this project.