Vibrational analysis workflow (#12) #16

	name: ci-release

	on:
	push:
	branches: [ main ]
	tags:
	- v[0-9]+.[0-9]+.[0-9]+*

	jobs:
	publish-release:
	runs-on: ubuntu-latest
	if: github.repository == 'stfc/aiidalab-chemshell' && startsWith(github.ref, 'refs/tags/v')
	environment:
	name: release
	permissions:
	id-token: write
	contents: write

	steps:
	- name: Checkout Repository
	uses: actions/checkout@v4

	- name: Set up Python
	uses: actions/setup-python@v5
	with:
	python-version: "3.12"

	- name: Install build & twine
	run: \|
	python -m pip install --upgrade pip
	pip install build twine

	- name: Build the package
	run: python -m build .

	- name: Install the package to get the version
	run: pip install .

	- name: Extract the package version
	run: \|
	echo "VERSION=$(python -c '
	from aiidalab_chemshell import __version__
	print(__version__)
	')" >> $GITHUB_ENV

	- name: Compare package version to git tag
	if: ${{ ! contains(github.ref, env.VERSION) }}
	run: \|
	echo "Git tag does not match package version."
	exit 1

	- name: Create Release
	uses: ncipollo/release-action@v1
	with:
	artifacts: "dist/*"
	token: ${{ secrets.GITHUB_TOKEN }}
	draft: false
	prerelease: steps.check-prerelease.output.prerelease == 'true'
	skipIfReleaseExists: true
	generateReleaseNotes: true

	- name: Publish to PyPI
	run: twine upload dist/*

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