DEPLOY.md

Deploying dmol.pub

Deploy

Deployments are manual via GitHub Actions:

1. Go to Actions > deploy-book > Run workflow (or use the CLI):

   gh workflow run deploy-jupyter-book.yml --ref v2

2. The workflow builds the book and pushes the result to the gh-pages branch. The site at dmol.pub updates automatically via GitHub Pages.

Rollback

Because force_orphan is off, the gh-pages branch keeps full commit history. To roll back a bad deploy:

1. Find the last good commit on gh-pages:

   git log origin/gh-pages --oneline

2. Reset gh-pages to that commit and force-push:

   git checkout gh-pages
   git reset --hard <good-commit-sha>
   git push --force origin gh-pages

3. The site will revert within a few minutes.

Publish the dmol-book package

Package publishing is a separate workflow:

gh workflow run publish-package.yml --ref v2

This builds and uploads the dmol-book package to PyPI using trusted publishing.