add example of protein-ligand binding #68

	# This workflow will upload a Python Package using Twine when a release is created
	# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries

	# This workflow uses actions that are not certified by GitHub.
	# They are provided by a third-party and are governed by
	# separate terms of service, privacy policy, and support
	# documentation.

	name: Upload Python Package to PyPI

	on: push

	jobs:
	build:
	name: Build distribution
	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v4
	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: "3.x"
	- name: Install pypa/build
	run: >-
	python3 -m
	pip install
	build
	--user
	- name: Build a binary wheel and a source tarball
	run: python3 -m build
	- name: Store the distribution packages
	uses: actions/upload-artifact@v4
	with:
	name: python-package-distributions
	path: dist/

	publish-to-pypi:
	name: Publish to PyPI
	if: startsWith(github.ref, 'refs/tags/') # only publish to PyPI on tag pushes
	needs:
	- build
	runs-on: ubuntu-latest
	environment:
	name: pypi
	url: https://pypi.org/p/BayesMBAR
	permissions:
	id-token: write # IMPORTANT: mandatory for trusted publishing

	steps:
	- name: Download all the dists
	uses: actions/[email protected]
	with:
	name: python-package-distributions
	path: dist/
	- name: Publish distribution to PyPI
	uses: pypa/gh-action-pypi-publish@release/v1

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