atomref-proatoms 2.0.0

Version 2.0.0 is a major expansion of atomref-proatoms.

While v1.0.0 was intentionally limited to neutral spherical proatomic radial-density datasets, v2.0.0 extends the project to ionic reference states, additional basis-set branches, Multiwfn interoperability, and a public Python generation toolkit.

What’s new

• Ionic reference densities. The curated state layer now contains 501 atomic states: 103 neutrals, 286 cations, and 112 anions.
• Explicit state provenance and status. Neutral and cation states are based primarily on NIST reference data; monoanion status is informed by the Ning–Lu 2022 review; formal anions are clearly labeled as reference-density conventions rather than claims of stable isolated species.
• Four released profile datasets. The two canonical v1 basis families remain the primary reference branches and are now accompanied by supplemented and augmented neutral/anion branches for basis-sensitivity analysis:
  • pbe0_sfx2c_x2cqzvpall_h-rn_spherical_v2
  • pbe0_sfx2c_dyallv4z_h-lr_spherical_v2
  • pbe0_sfx2c_x2cqzvpalls_h-rn_spherical_v2
  • pbe0_sfx2c_dyallav4z_h-ba_hf-ra_spherical_v2
• Expanded published data. The release contains 1,289 dataset-state rows across the four branches, with matching radial profiles, density-cutoff radii, metadata, and per-state QA results.
• Multiwfn interoperability. Ready-to-use artifacts include 931 .rad files for states in the two primary branches and 86 neutral-atom PROAIM .wfn files for the x2c-QZVPall branch.
• Public generator toolkit. The new Python API and atomref-proatoms generate CLI support curated and custom states, HF and DFT calculations, nonrelativistic and spin-free X2C workflows, built-in/BSE/local basis sources, and generation of profiles, radii, QA tables, .rad, and compatible .wfn files.
• Reproducible examples and documentation. The repository now includes CLI and Python examples, a generator manual, API documentation, expanded scientific discussion, and a documented maintainer regeneration workflow.
• Broader validation. In addition to per-profile numerical checks, v2 publishes primary-basis comparisons and augmented/supplemented basis-sensitivity diagnostics.

The central scientific convention remains continuous with v1: open-shell proatoms are generated as self-consistent spherical fractional-occupation densities rather than by applying an angular average after an anisotropic open-shell calculation. The production datasets use PBE0, spin-free one-electron X2C relativity, pure all-electron Gaussian basis sets, a fixed logarithmic radial grid, and independent radial and angular QA.

Included artifacts

• spherical neutral and ionic radial electron-density profiles;
• density-cutoff radius tables;
• per-state QA tables, summaries, and basis-comparison diagnostics;
• curated state definitions and source/status metadata;
• frozen basis-set inputs, manifests, checksums, and references;
• Multiwfn .rad and neutral-atom .wfn files;
• Python API and command-line generator;
• validation, packaging, and regeneration scripts;
• scientific and generator documentation;
• reproducible CLI and notebook examples.

The complete released data are available in the tagged GitHub and Zenodo archives. The PyPI package contains the lightweight API, CLI, curated state data, schemas, presets, and optional generation tooling, but intentionally excludes the full generated profile, radii, QA, and Multiwfn artifact trees.

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.