Fixed error in periodic boundary conditions when using TorchANI (#78) #8

	name: Documentation website

	on:
	workflow_dispatch:
	push:
	branches:
	- main
	release:
	types: [published]


	jobs:
	publish:
	runs-on: ubuntu-latest
	defaults:
	run:
	shell: bash -l {0}
	steps:
	- name: Checkout
	uses: actions/checkout@v2

	- name: Cache conda
	uses: actions/cache@v2
	with:
	path: ~/conda_pkgs_dir
	key: ${{ runner.os }}-conda-${{hashFiles('environment.yml') }}

	- uses: conda-incubator/setup-miniconda@v2
	name: Install dependencies
	with:
	environment-file: doc/environment.yml
	auto-activate-base: false
	miniforge-version: latest
	miniforge-variant: Mambaforge
	use-mamba: true

	- name: Describe environment
	run: \|
	pwd
	ls
	conda list

	- name: Install openmm-ml
	run: \|
	pip install .

	- name: Build Sphinx documentation
	run: \|
	cd doc
	make html

	- name: Checkout gh-pages
	if: success()
	uses: actions/checkout@v2
	with:
	ref: gh-pages
	path: 'deploy'
	clean: false

	- name: Prepare development deployment
	if: success() && github.event_name == 'push'
	run: \|
	rm -rf deploy/dev
	mv doc/build/html deploy/dev

	- name: Prepare release deployment
	if: success() && github.event_name == 'release'
	run: \|
	rm -rf deploy/${{ github.ref_name }}
	mkdir -p deploy/${{ github.ref_name }}
	mv -T doc/build/html deploy/${{ github.ref_name }}
	rm -rf deploy/latest
	ln -s ${{ github.ref_name }} deploy/latest

	- name: Deploy to GitHub Pages
	if: success()
	uses: crazy-max/ghaction-github-pages@v2
	with:
	target_branch: gh-pages
	build_dir: deploy
	jekyll: false
	commit_message: "Deploy to GH Pages"
	keep_history: true
	follow_symlinks: true
	env:
	GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

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