atomref-proatoms 1.0.0

This is the first stable release of atomref-proatoms: a reproducible collection of spherical neutral proatomic radial electron-density datasets.

The release provides two canonical profile datasets:

• pbe0_sfx2c_x2cqzvpall_h-rn_spherical_v1
• pbe0_sfx2c_dyallv4z_h-lr_spherical_v1

The data are generated from explicitly declared atomic states, basis-set bundles, PySCF/PBE0 scalar-relativistic calculations, radial-profile extraction, cutoff-radius interpolation, and independent QA checks. The intended use is as stable reference data for atom-centered theoretical-chemistry, crystallographic, promolecular-density, and empirical density/radius models.

Included artifacts:

• spherical radial electron-density profiles;
• density-cutoff radius tables;
• QA tables and compact QA report;
• curated atomic-state and basis-set input data;
• scripts and documentation for regeneration and inspection;
• MkDocs documentation and executable notebooks.

This v1 release is intentionally limited to neutral atoms and reference radial-density datasets.