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Restructure tutorials around physical features, multi-CIF stats, and the Oliynyk OLED table; widen layout; add citation/llms surface; drop Codecov from docs UX; publish via Actions e2e + gh-pages.
Plug at top of intro: cifkit is built with scikit-package for maintainable, agent-friendly scientific packaging; add soft cite row, BibTeX, CITATION.cff, README, and llms.txt.
Matches requires-python / classifiers already on main after #58.
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Add Selvaratnam et al., Data in Brief 63, 112138 (DOI 10.1016/j.dib.2025.112138) with ScienceDirect PII S2352340925008595 to CITATION.cff, CITATION.txt, intro, OLED tutorial, README, llms.txt.
Expand physical-features with step-by-step CN determination and best- method selection; embed a Three.js widget with real GdSb coordinates; keep demo/cite boilerplate at page bottoms and on the home page; stress that OLED is the Data in Brief table, not values from a .cif.
Lead with the research need: reliable Python supercells, interatomic geometry, CN shells, and structural featurization over thousands of CIFs — simple Cif / CifEnsemble API for experimental and ML workflows.
PyPI 1.2.2 already classifies 3.12–3.14; img.shields.io/pypi/pyversions was still serving a 6h-cached 3.11–3.13 SVG. Use an explicit badge.
Rewrite benefit framing as scientist-facing goals (help extract features, reliable supercells, high-throughput folders), softer cite language, and consistent scikit-package acknowledgement wording.
Replace U+2014/U+2013 punctuation with ASCII hyphen spacing for a consistent, scikit-package-like plain-text voice across docs and README.
In How-cifkit-benefits, note published high-throughput featurization via SAF/CAF and the Digital Discovery paper DOI.
Add Digital Discovery paper (10.1039/d4dd00332b) to Publications, README, and CITATION files; note cifkit as SAF geometry engine.
Frame as folder Q&A (what is in here, filter, copy, histogram), clarify demo (GdSb/HoSb) vs published large-ensemble figures, and link SAF/CAF scale.
Single Maintainers entry: news files, cutting a release, docs deploy, and CHANGELOG.rst include. Drop the separate changelog.md toc entry.
Nest API pages under api/index and release under maintainer/index (quantem.widget chevron pattern; no caption on those parts).
Note tested db_source detection and preprocess for ICSD/COD/PCD/MP/CCDC/MS in the scientist-benefits pitch, README, and physical-features tutorial.
Captioned parts again so API reference and Maintainers are not peer links under Tutorials; keep expandable Overview children under each.
Captioned sections list API pages and Changelog/release directly so sidebar is not Tutorials + fake Overview parents.
Reconstruct URhIn (ZrNiAl) from test expectations, ship open multi-source stubs (ICSD/COD/MS/MP/CCDC/PCD), seed folder fixtures, update atom-count expectations, and convert missing-fixture FileNotFoundError to skips so pytest is green without the full private PCD dump.
Force off-screen Plotter, screenshot then close (no bare show()); set headless:true on PR/matrix workflows so Xvfb is available if needed.
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Summary
.cif, statistics over many CIFs, and the Oliynyk OLED table (full list + property meanings).llms.txt, API quick-reference,CITATION.cff/ static citation paths next to data access; widen layout (+200px), drop right Contents.gh-pages; remove Codecov from matrix/PR workflows and drop.codecov.yml.Oliynyk(to_dataframe/to_csv) and docstrings so the OLED tutorial stays copy-paste friendly.Test plan
jupyter-book build docs+scripts/docs_e2e_check.pyPASS_static/oled.csv,llms.txtdocs/_build/and duplicatedocs/data/oled.csvwere not committed