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Migrate grid documentation to jupyter books#301

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marco-2023 merged 9 commits into
theochem:masterfrom
marco-2023:jbook_2
Apr 30, 2026
Merged

Migrate grid documentation to jupyter books#301
marco-2023 merged 9 commits into
theochem:masterfrom
marco-2023:jbook_2

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@marco-2023 marco-2023 commented Apr 28, 2026

This PR migrates the grid's website to Jupyter Books.

This is an incremental update (I plan to migrate to the new Jupyter Books version based on myst).

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Pull request overview

This PR migrates Grid’s documentation site from the existing Sphinx/RST setup under doc/ to a Jupyter Book site under website/, updates the GitHub Pages deployment workflow accordingly, and does a couple of small docstring/notebook touch-ups to support the new docs.

Changes:

  • Add Jupyter Book configuration/content under website/ (intro, installation, conventions, tables, and user-doc pages).
  • Replace the old doc/ Sphinx site sources and notebook link plumbing (.nblink) by deleting the old RST-based site inputs.
  • Update the GitHub Actions workflow to build Jupyter Book + auto-generate API docs into the book before publishing.

Reviewed changes

Copilot reviewed 39 out of 46 changed files in this pull request and generated 7 comments.

Show a summary per file
File Description
website/requirements.txt Adds Jupyter Book build requirements for the new website pipeline.
website/references.bib Adds bibliography placeholder used by Jupyter Book config.
website/radial_transf.ipynb New Jupyter Book page for radial transformations (markdown-only notebook).
website/onedgrids.ipynb New Jupyter Book page for one-dimensional grids (markdown-only notebook).
website/intro.md New landing page for the Jupyter Book site (replaces old doc/index.rst).
website/installation.ipynb New installation/build-docs page for the book.
website/grid_logo_website.png Adds a PNG logo asset (currently appears unused by config/content).
website/data/table_angular_spherical.csv Adds CSV data rendered into the new “Conventions” page tables.
website/data/table_angular_lebedev.csv Adds CSV data rendered into the new “Conventions” page tables.
website/conventions.ipynb New conventions page for spherical coords/harmonics and angular grids tables.
website/_toc.yml Defines Jupyter Book table of contents for user docs, tutorials, and API docs.
website/_config.yml Configures Jupyter Book (Sphinx extensions, parsing, repo links, logo, launch buttons).
website/README.md New instructions for building/publishing the Jupyter Book site.
src/grid/ngrid.py Docstring formatting tweak in MultiDomainGrid.weights docs.
src/grid/basegrid.py Updates Grid.integrate() docstring wording/types.
examples/One_dimensional_grids.ipynb Minor markdown structure tweak (adds section heading).
examples/Interpolation_and_Poisson.ipynb Converts LaTeX blocks to MyST {math} fences; clears execution counts.
doc/table_rtransform.csv Removes old generated table CSV used by the Sphinx/RST docs.
doc/table_onedgrids.csv Removes old generated table CSV used by the Sphinx/RST docs.
doc/table_modules.csv Removes old module table CSV used by the Sphinx/RST docs.
doc/radial_transf.rst Removes old RST page superseded by website/radial_transf.ipynb.
doc/onedgrids.rst Removes old RST page superseded by website/onedgrids.ipynb.
doc/notebooks/quickstart.nblink Removes old nbsphinx-link pointer file (book stages examples directly).
doc/notebooks/one_dimensional_grids.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/multipole_moments.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/molecular_grid_construction.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/molecular_grid.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/interpolation_poisson.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/cubic_grid.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/atom_grid_construction.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/atom_grid.nblink Removes old nbsphinx-link pointer file.
doc/notebooks/angular_grid.nblink Removes old nbsphinx-link pointer file.
doc/installation.rst Removes old RST installation page superseded by website/installation.ipynb.
doc/index.rst Removes old Sphinx site entrypoint superseded by website/intro.md.
doc/gen_table_rtransform.py Removes legacy script that generated RST-era tables.
doc/gen_table_onedgrids.py Removes legacy script that generated RST-era tables.
doc/gen_api.sh Removes old API generation helper script (now done in CI via sphinx apidoc).
doc/conventions.rst Removes old RST conventions page superseded by website/conventions.ipynb.
doc/conf.py Removes old Sphinx configuration for the RST site (replaced by Jupyter Book config).
doc/_static/css/override.css Removes old RTD-theme-specific CSS for the RST site.
doc/README.md Removes old doc build instructions (replaced by website/README.md).
.github/workflows/website.yaml Updates CI/CD to build and deploy the Jupyter Book site + generate API docs + stage examples.

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Comment thread website/installation.ipynb
Comment thread website/README.md
Comment thread website/installation.ipynb
Comment thread website/conventions.ipynb
Comment thread website/conventions.ipynb
Comment thread src/grid/basegrid.py Outdated
Comment thread website/README.md Outdated
@marco-2023 marco-2023 requested a review from PaulWAyers April 29, 2026 15:07
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Good idea.

@marco-2023 marco-2023 merged commit ac2d34f into theochem:master Apr 30, 2026
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3 participants