Update setup.py #515

	name: deploy-book

	# Only run this when the main branch changes
	on:
	push:
	branches:
	- main

	workflow_dispatch:

	# This job installs dependencies, build the book, and pushes it to `gh-pages`
	jobs:

	deploy-book:
	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v2
	- uses: s-weigand/setup-conda@v1
	with:
	python-version: 3.8

	- name: Install dependencies
	run: \|
	conda install -c conda-forge pygraphviz
	cd package && python -m pip --no-cache-dir install .
	pip install torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-1.12.0+cpu.html
	- name: Build dmol-book package
	run: \|
	pip install build
	cd package && python -m build --sdist --wheel --outdir dist/ .
	- name: Publish distribution 📦 to PyPI
	uses: pypa/gh-action-pypi-publish@release/v1
	continue-on-error: true
	with:
	password: ${{ secrets.PYPI_API_TOKEN }}
	packages_dir: package/dist/
	- name: Build the book
	run: env TF_CPP_MIN_LOG_LEVEL=3 jupyter-book build .
	- name: Deploy Jupyter book to GitHub pages
	uses: peaceiris/actions-gh-pages@v3.9.0
	with:
	github_token: ${{ secrets.GITHUB_TOKEN }}
	publish_dir: _build/html
	force_orphan: true
	cname: dmol.pub

Provide feedback