switch code for bond calculation (#92) #56

	name: Auto build HIPPYNN docs and publish on GitHub Pages

	on:
	push:
	branches:
	- development
	workflow_dispatch:

	jobs:
	build:

	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v4
	- uses: actions/setup-python@v5
	with:
	python-version: "3.9"

	- name: Install dependencies and package
	run: >-
	pip3 install -U sphinx sphinx_rtd_theme graphviz ase torch --extra-index-url https://download.pytorch.org/whl/cpu && pip install .

	- name: Build docs
	run: \|
	cd docs
	make html_all

	# Create an artifact of the html output.
	- uses: actions/upload-artifact@v4
	with:
	name: DocumentationHTML
	path: docs/build/html/
	# Publish built docs to gh-pages branch.
	# ===============================
	- name: Commit documentation changes
	run: \|
	git clone https://github.com/${{ github.repository }}.git --branch gh-pages --single-branch gh-pages
	cp -r docs/build/html/* gh-pages/
	cd gh-pages
	touch .nojekyll
	git config --local user.email "[email protected]"
	git config --local user.name "GitHub Action"
	git add .
	git commit -m "Update documentations" -a \|\| true
	# The above command will fail if no changes were present, so we ignore
	# that.
	- name: Push changes
	uses: ad-m/github-push-action@master
	with:
	branch: gh-pages
	directory: gh-pages
	github_token: ${{ secrets.GITHUB_TOKEN }}
	# ===============================

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