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Add pypi_release.yaml draft (#75)
* Add pypi_release.yaml draft * Add OS matrix * Only use Ubuntu for testing purposes * Fix make step * Add missing `pytest` as dependency * Fix classifiers in setup.py
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‎.github/workflows/pypi_release.yaml‎

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# This workflow is adapted from:
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# https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
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name: PyPI Release
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on:
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push:
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tags:
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# Trigger on version tags (e.g., v1.0.0)
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- "v[0-9].[0-9].[0-9]*"
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- "[0-9].[0-9].[0-9]*"
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# Trigger on pre-release tags (e.g., v1.0.0-alpha.1)
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- "v[0-9].[0-9].[0-9]*-*"
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- "[0-9].[0-9].[0-9]*-*"
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env:
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# The name of the package to be published to PyPI and TestPyPI.
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PYPI_NAME: qc-PyCI
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jobs:
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build:
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name: Build distribution
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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# os: [ubuntu-latest, macos-latest]
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# python-version: ["3.9", "3.10", "3.11", "3.12"]
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os: [ubuntu-latest]
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python-version: ["3.12"]
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steps:
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# # TODO: Add C++ compliers
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# # Fetch CUDA toolkit using Jimver/cuda-toolkit
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# - name: Fetch CUDA toolkit
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# uses: Jimver/cuda-toolkit@v0.2.18
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# id: cuda-toolkit
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# with:
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# cuda: "12.1.0"
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# - name: Check nvcc version
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# run: nvcc -V
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- uses: actions/checkout@v4
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with:
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fetch-depth: 0
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- name: Set up Python
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uses: actions/setup-python@v5
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# with:
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# python-version: "3.12"
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install system dependencies (Ubuntu)
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if: runner.os == 'Linux'
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run: |
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sudo apt-get update
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sudo apt-get install -y make gcc g++ python3-dev
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- name: Install system dependencies (macOS)
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if: runner.os == 'macOS'
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run: |
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brew install gcc make
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- name: Install development and distributions version
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run: |
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pip install --upgrade pip
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pip install -v .
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python -m pip install build setuptools wheel twine pytest
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- name: Build Source Distribution
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run: |
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make
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make test
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python -m build --sdist
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- name: Store the distribution packages
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uses: actions/upload-artifact@v4
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with:
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name: python-package-distributions
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path: dist/
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publish-to-pypi:
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name: Publish Python distribution to PyPI
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# only publish to PyPI on tag pushes
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if: startsWith(github.ref, 'refs/tags/')
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needs:
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- build
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runs-on: ubuntu-latest
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environment:
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name: PyPI-Release
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url: https://pypi.org/project/${{ env.PYPI_NAME }}
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permissions:
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id-token: write
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steps:
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- name: Download all the dists
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uses: actions/download-artifact@v4
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with:
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name: python-package-distributions
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path: dist/
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- name: Publish distribution to PyPI
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uses: pypa/gh-action-pypi-publish@release/v1
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env:
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TWINE_USERNAME: "__token__"
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TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
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github-release:
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name: Sign the Python distribution with Sigstore and upload them to GitHub Release
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needs:
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- publish-to-pypi
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runs-on: ubuntu-latest
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permissions:
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contents: write
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id-token: write
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steps:
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- name: Download all the dists
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uses: actions/download-artifact@v4
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with:
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name: python-package-distributions
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path: dist/
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- name: Sign the dists with Sigstore
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uses: sigstore/gh-action-sigstore-python@v3.0.0
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with:
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inputs: >-
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./dist/*.tar.gz
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- name: Create GitHub Release
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env:
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GITHUB_TOKEN: ${{ github.token }}
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run: >-
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gh release create
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"${{ github.ref_name }}"
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--repo "${{ github.repository }}"
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--notes ""
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- name: Upload artifact signatures to GitHub Release
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env:
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GITHUB_TOKEN: ${{ github.token }}
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run: >-
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gh release upload
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"${{ github.ref_name }}" dist/**
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--repo "${{ github.repository }}"
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publish-to-testpypi:
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name: Publish Python distribution to TestPyPI
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# if: ${{ github.ref == "refs/heads/master" && github.repository_owner == "theochem" }}
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needs:
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- build
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runs-on: ubuntu-latest
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environment:
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name: TestPyPI
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url: https://test.pypi.org/project/${{ env.PYPI_NAME }}
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permissions:
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id-token: write
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steps:
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- name: Download all the dists
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uses: actions/download-artifact@v4
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with:
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name: python-package-distributions
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path: dist/
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- name: Publish distribution to TestPyPI
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uses: pypa/gh-action-pypi-publish@release/v1
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with:
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repository-url: https://test.pypi.org/legacy/
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env:
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TWINE_USERNAME: "__token__"
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TWINE_PASSWORD: ${{ secrets.TEST_PYPI_TOKEN }}

‎setup.py‎

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"Environment :: Console",
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"Intended Audience :: Science/Research",
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"Programming Language :: Python :: 3",
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"Topic :: Science/Engineering :: Molecular Science",
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# https://pypi.org/classifiers/
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"Topic :: Scientific/Engineering :: Chemistry",
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]
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