Publish Python 🐍 distribution 📦 to PyPI and TestPyPI

Merge pull request #31 from rdkit/EdgarHarutyunian-patch-12 #19

Workflow file for this run

.github/workflows/build-laplaciannb.yml at f71b7d8

	name: Publish Python 🐍 distribution 📦 to PyPI and TestPyPI

	## from packaging tutorial: https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/

	# Trigger the workflow on push to a tag (used for releases)
	on:
	push:
	tags:
	- "v" # Push events to matching v, like v1.0, v20.15.10

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

	steps:
	# Step 1: Checkout the repository
	- name: Checkout the repository
	uses: actions/checkout@v4

	# Step 2: Set up Miniconda
	- name: Set up Conda
	uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: buildenv
	auto-activate--base: false

	# Step 3: Install RDKit (conda-forge) and Python
	- name: Install RDKit and Python
	shell: bash
	run: \|
	conda install -c conda-forge python=3.9 rdkit

	# Step 4: Install build tools(pip, pdm)
	- name: Install build tools
	shell: bash
	run: \|
	conda activate buildenv
	python3 -m pip install --upgrade pip pdm

	# Step 4: Install Twine
	- name: Install Twine
	shell: bash
	run: \|
	conda activate buildenv
	python3 -m pip install --upgrade twine

	# Step 5: Build a binary wheel and a source tarball
	- name: Build a binary wheel and a source tarball
	shell: bash
	run: \|
	conda activate buildenv
	pdm build

	# Step 6: Validate the distribution
	- name: Validate the distribution
	shell: bash
	run: \|
	conda activate buildenv
	python3 -m twine check dist/*

	# Step 7: Store the distribution artifacts for later use
	- name: Store the distribution artifacts
	uses: actions/upload-artifact@v4
	with:
	name: python-package-distributions
	path: dist/

	publish-to-pypi:
	name: Publish Python 🐍 distribution 📦 to PyPI
	needs: build
	runs-on: ubuntu-latest
	if: "! contains(github.ref_name, '-')" # Only run for stable tags (no '-' in tag name)
	environment:
	name: pypi
	url: https://pypi.org/project/laplaciannb/
	permissions:
	contents: read
	steps:
	# Step 1: Download the distribution artifacts
	- name: Download all the dists
	uses: actions/download-artifact@v4
	with:
	name: python-package-distributions
	path: dist/

	# Step 2: Set up Miniconda
	- name: Set up Conda
	uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: pypienv
	auto-activate--base: false

	# Step 3: Install Twine & RDKit
	- name: Install Twine & RDKit
	shell: bash
	run: \|
	conda activate pypienv
	conda install -c conda-forge python=3.9 rdkit
	python3 -m pip install --upgrade twine

	# Step 4: Publish distribution 📦 to PyPI
	- name: Publish distribution 📦 to PyPI
	shell: bash
	env:
	TWINE_USERNAME: __token__
	TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
	run: \|
	conda activate pypienv
	python3 -m twine upload --non-interactive --repository-url https://upload.pypi.org/legacy/ dist/*

	publish-to-testpypi:
	name: Publish Python 🐍 distribution 📦 to TestPyPI
	needs: build
	runs-on: ubuntu-latest
	if: contains(github.ref_name, '-') # Only run for beta tags (contains '-' in tag name)
	environment:
	name: testpypi
	url: https://test.pypi.org/project/laplaciannb/
	permissions:
	contents: read
	steps:
	# Step 1: Download the distribution artifacts
	- name: Download all the dists
	uses: actions/download-artifact@v4
	with:
	name: python-package-distributions
	path: dist/

	# Step 2: Set up Miniconda
	- name: Set up Conda
	uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: testenv
	auto-activate--base: false

	# Step 3: Install Twine & RDKit
	- name: Install Twine & RDKit
	shell: bash
	run: \|
	conda activate testenv
	conda install -c conda-forge python=3.9 rdkit
	python3 -m pip install --upgrade twine

	# Step 4: Publish distribution 📦 to TestPyPI
	- name: Publish distribution 📦 to TestPyPI
	shell: bash
	env:
	TWINE_USERNAME: __token__
	TWINE_PASSWORD: pypi-AgENdGVzdC5weXBpLm9yZwIkNDA5YTI4NjAtMGQ2Ni00MDhjLWIyNTEtZjE0MGMwOTZkNjEzAAITWzEsWyJsYXBsYWNpYW5uYiJdXQACLFsyLFsiMDE4NmFlNGEtZDU3Zi00NGY1LWJhZTEtZWJhOTgwNzdlZDc1Il1dAAAGIEi0TXsH8htF5P2HgdXO-N66z08IdmH-WpGZLgt7gY9s
	run: \|
	conda activate testenv
	python3 -m twine upload --verbose --non-interactive --repository-url https://test.pypi.org/legacy/ dist/*

	# Step 5: Validate after publishing to TestPyPI
	- name: Install from TestPyPI
	shell: bash
	run: \|
	conda activate testenv
	python3 -m pip install --index-url https://test.pypi.org/simple/ laplaciannb==0.6.4
	python3 -c "import laplaciannb; print('laplaciannb installed OK from TestPyPi!')"

	github-release:
	name: Create a GitHub release
	needs: build
	runs-on: ubuntu-latest
	permissions:
	contents: write
	steps:
	# Step 1: Checkout the repository
	- name: Checkout the repository
	uses: actions/checkout@v4

	# Step 2: Download the distribution artifacts
	- name: Download all the dists
	uses: actions/download-artifact@v4
	with:
	name: python-package-distributions
	path: dist/

	# Step 3: Create a GitHub release
	- name: Create a GitHub release
	uses: ncipollo/release-action@v1
	with:
	tag: ${{ github.ref_name }}
	name: Release ${{ github.ref_name }}
	body: \|
	## Chnages in this Release
	- This is the automatically generated release notes for ${{ github.ref_name }}.
	draft: false
	prerelease: ${{ contains(github.ref_name, '-') }} # Set to true for beta releases

	# Step 4: Attach the distribution artifacts to the GitHub release
	- name: Attach the distribution artifacts to the GitHub release
	uses: actions/upload-release-asset@v1
	with:
	upload_url: ${{ steps.create_release.outputs.upload_url }}
	asset_path: ./dist/*
	asset_name: $(basename $file)
	asset_content_type: application/octet-stream

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Merge pull request #31 from rdkit/EdgarHarutyunian-patch-12 #19

Workflow file

Merge pull request #31 from rdkit/EdgarHarutyunian-patch-12 #19

Jobs

Run details

Workflow file for this run