Building the Documentation

The documentation is built with Sphinx using the pydata-sphinx-theme, styled after the MolSSI SEAMM documentation.

Building locally

pip install -e ".[docs,gnn,ase]"
cd docs
make html

The site lands in docs/_build/html; open index.html in a browser. make clean removes the build and the generated API stubs (docs/api/generated).

The API reference is generated by sphinx.ext.autosummary from the docstrings in src/xnn, so the package (and its gnn/ase extras) must be importable when the docs build.

Deployment

The site is published to GitHub Pages by the workflow in .github/workflows/docs.yml: every push to main builds the docs on a CPU-only torch install and deploys docs/_build/html via actions/deploy-pages. Pull requests build the docs (without deploying) so breakage is caught early.

Layout

docs/
  conf.py             Sphinx configuration (theme, autodoc, autosummary)
  index.rst           landing page
  getting_started/    installation, quickstart, first training
  how_tos/            task-oriented recipes
  background/         design and model-fidelity notes
  user_guide/         reference documentation
  developer_guide/    this section
  api/                autosummary entry point (stubs generated at build)
  _static/            MolSSI palette CSS, logos
  _templates/         MolSSI footer, autosummary templates