How-it-works notebooks

This directory contains notebook-style documentation that complements the scientific and data-reference pages.

Two notebook roles are useful for this project:

• release-artifact inspection notebooks, which read data/profiles/, data/radii/, and data/qa/ without running SCF;
• method demonstration notebooks, which run a small optional generator example to show the difference between ordinary SCF plus post-SCF angular averaging and the spherical fractional-occupation model.

The current release-artifact notebook is:

• proatomic_profiles_v1.ipynb
• spherical_vs_post_average_demo.ipynb

The artifact-inspection notebook reads the generated v1 profile, radii, and QA tables and can be used to display summary tables, selected radial density curves, cutoff radii, and QA status. The sphericalization demo runs one small optional SCF example from the frozen project basis files and compares the production spherical density with ordinary UKS plus post-SCF angular averaging.

Method demonstration notebooks may require the generator dependency extra and should avoid writing persistent data artifacts into the repository. Temporary basis or SCF material should be kept outside tracked paths or created in a notebook-local temporary directory.