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Publish Python 🐍 distribution 📦 to PyPI and TestPyPI

Merge pull request #33 from rdkit/EdgarHarutyunian-patch-14 #21

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Merge pull request #33 from rdkit/EdgarHarutyunian-patch-14

Merge pull request #33 from rdkit/EdgarHarutyunian-patch-14 #21

Workflow file for this run

.github/workflows/build-laplaciannb.yml at 54384aa
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
defaults:
run:
shell: bash
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:
auto-activate-base: false
# Step 3: Create and activate a new environment called "buildenv"
- name: Create & activate Build Env
run: |
eval "$(conda shell.bash hook)"
conda create -y -n buildenv python=3.9 rdkit -c conda-forge
conda activate buildenv
# Step 4: Install build tools(pip, pdm, twine)
- name: Install build tools
run: |
eval "$(conda shell.bash hook)"
conda activate buildenv
pip install --upgrade pip
pip install pdm twine
# Step 5: Build a binary wheel and a source tarball
- name: Build a binary wheel and a source tarball
run: |
eval "$(conda shell.bash hook)"
conda activate buildenv
pdm build
# Step 6: Validate the distribution
- name: Validate the distribution
run: |
eval "$(conda shell.bash hook)"
conda activate buildenv
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)
defaults:
run:
shell: bash
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:
auto-activate-base: false
# Step 3: Create and activate a new environment called "pypienv"
- name: Create & activate PyPi Env
run: |
eval "$(conda shell.bash hook)"
conda create -y -n pypienv python=3.9 rdkit -c conda-forge
conda activate pypienv
pip install --upgrade pip
pip install twine
# Step 4: Publish distribution 📦 to PyPI
- name: Publish distribution 📦 to PyPI
env:
TWINE_USERNAME: __token__
TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
run: |
eval "$(conda shell.bash hook)"
conda activate pypienv
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)
defaults:
run:
shell: bash
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:
auto-activate-base: false
# Step 3: Create and activate a new environment called "testenv"
- name: Create & activate Test Env
run: |
eval "$(conda shell.bash hook)"
conda create -y -n testenv python=3.9 rdkit -c conda-forge
conda activate testenv
pip install --upgrade pip
pip install twine
# Step 4: Publish distribution 📦 to TestPyPI
- name: Publish distribution 📦 to TestPyPI
env:
TWINE_USERNAME: __token__
TWINE_PASSWORD: pypi-AgENdGVzdC5weXBpLm9yZwIkNDA5YTI4NjAtMGQ2Ni00MDhjLWIyNTEtZjE0MGMwOTZkNjEzAAITWzEsWyJsYXBsYWNpYW5uYiJdXQACLFsyLFsiMDE4NmFlNGEtZDU3Zi00NGY1LWJhZTEtZWJhOTgwNzdlZDc1Il1dAAAGIEi0TXsH8htF5P2HgdXO-N66z08IdmH-WpGZLgt7gY9s
run: |
eval "$(conda shell.bash hook)"
conda activate testenv
twine upload --verbose --non-interactive --repository-url https://test.pypi.org/legacy/ dist/*
# Step 5: Validate after publishing to TestPyPI
- name: Install from TestPyPI
run: |
eval "$(conda shell.bash hook)"
conda activate testenv
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