Add PyPI release draft

.github/workflows/main.yml → .github/workflows/build_website.yaml

@@ -5,18 +5,20 @@ on:
  push:
  branches:
  - master
+ - main
  - website
 
  pull_request:
  types: [opened, synchronize, reopened, closed]
  branches:
  - main
+ - master
  # If your git repository has the Jupyter Book within some-subfolder next to
  # unrelated files, you can make this run only if a file within that specific
  # folder has been modified.
  #
- #paths:
- #- book/
+ # paths:
+ # - book/
 
 # This job installs dependencies, builds the book, and pushes it to `gh-pages`
 jobs:
@@ -32,7 +34,7 @@ jobs:
 
  # Install dependencies
  - name: Set up Python 3.11
- uses: actions/setup-python@v4
+ uses: actions/setup-python@v5
  with:
  python-version: 3.11
 
@@ -65,8 +67,8 @@ jobs:
  # inspired by https://github.com/orgs/community/discussions/26724
  # only push to gh-pages if the master branch has been updated
  - name: GitHub Pages Action
- # if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/master' }}
- uses: peaceiris/actions-gh-pages@v3
+ if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/master' }}
+ uses: peaceiris/actions-gh-pages@v4.0.0
  with:
  github_token: ${{ secrets.GITHUB_TOKEN }}
  publish_dir: ./website/_build/html

.github/workflows/pypi_release.yaml

@@ -0,0 +1,134 @@
+# This workflow is adapted from:
+# https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
+# Changes made:
+# - Removed emoticons
+# - Updated some actions to more recent versions
+# - Customized for the qc-gbasis repository
+
+name: PyPI Release
+on:
+ push:
+ tags:
+ # Trigger on version tags (e.g., v1.0.0)
+ - "v[0-9].[0-9].[0-9]*"
+ - "[0-9].[0-9].[0-9]*"
+ # Trigger on pre-release tags (e.g., v1.0.0-alpha.1)
+ - "v[0-9].[0-9].[0-9]*-*"
+ - "[0-9].[0-9].[0-9]*-*"
+
+env:
+ # The name of the package to be published to PyPI and TestPyPI.
+ PYPI_NAME: qc-gbasis
+
+jobs:
+ build:
+ name: Build distribution
+ runs-on: ubuntu-latest
+
+ steps:
+ - uses: actions/checkout@v4
+ with:
+ fetch-depth: 0
+ - name: Set up Python
+ uses: actions/setup-python@v5
+ with:
+ python-version: "3.11"
+ - name: Install pypa/build
+ run: >-
+ python -m pip install build
+ - name: Build package
+ run: >-
+ python -m build
+ - name: Store the distribution packages
+ uses: actions/upload-artifact@v4
+ with:
+ name: python-package-distributions
+ path: dist/
+
+ publish-to-pypi:
+ name: Publish Python distribution to PyPI
+ # only publish to PyPI on tag pushes
+ if: startsWith(github.ref, 'refs/tags/')
+ needs:
+ - build
+ runs-on: ubuntu-latest
+ environment:
+ name: pypi
+ url: https://pypi.org/project/${{ env.PYPI_NAME }}
+ permissions:
+ id-token: write
+
+ steps:
+ - name: Download all the dists
+ uses: actions/download-artifact@v4
+ with:
+ name: python-package-distributions
+ path: dist/
+ - name: Publish distribution to PyPI
+ uses: pypa/gh-action-pypi-publish@release/v1
+
+ github-release:
+ name: Sign the Python distribution with Sigstore and upload them to GitHub Release
+ needs:
+ - publish-to-pypi
+ runs-on: ubuntu-latest
+
+ permissions:
+ contents: write
+ id-token: write
+
+ steps:
+ - name: Download all the dists
+ uses: actions/download-artifact@v4
+ with:
+ name: python-package-distributions
+ path: dist/
+ - name: Sign the dists with Sigstore
+ uses: sigstore/[email protected]
+ with:
+ inputs: >-
+ ./dist/*.tar.gz
+ ./dist/*.whl
+ - name: Create GitHub Release
+ env:
+ GITHUB_TOKEN: ${{ github.token }}
+ run: >-
+ gh release create
+ '${{ github.ref_name }}'
+ --repo '${{ github.repository }}'
+ --notes ""
+ - name: Upload artifact signatures to GitHub Release
+ env:
+ GITHUB_TOKEN: ${{ github.token }}
+ run: >-
+ gh release upload
+ '${{ github.ref_name }}' dist/**
+ --repo '${{ github.repository }}'
+
+ publish-to-testpypi:
+ name: Publish Python distribution to TestPyPI
+ if: ${{ github.ref == 'refs/heads/main' && github.repository_owner == 'theochem' }}
+ needs:
+ - build
+ runs-on: ubuntu-latest
+
+ environment:
+ name: testpypi
+ url: https://test.pypi.org/project/${{ env.PYPI_NAME }}
+
+ permissions:
+ id-token: write
+
+ steps:
+ - name: Download all the dists
+ uses: actions/download-artifact@v4
+ with:
+ name: python-package-distributions
+ path: dist/
+ - name: Publish distribution to TestPyPI
+ uses: pypa/gh-action-pypi-publish@release/v1
+ with:
+ repository-url: https://test.pypi.org/legacy/
+ env:
+ TWINE_USERNAME: "__token__"
+ TWINE_PASSWORD: ${{ secrets.TEST_PYPI_TOKEN }}

.github/workflows/pytest.yaml

@@ -39,7 +39,7 @@ jobs:
  # Need editable mode in order to include the test files
  pip install -e .[dev,iodata]
 
- - name: Install Libcint library
+ - name: Install Libcint library in Ubuntu
  if: ${{ matrix.os != 'windows-latest' }}
  run: |
  echo "${{ matrix.os }}"

README.md

@@ -1,11 +1,12 @@
 # GBasis
 
-[![pytest](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml/badge.svg)](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml)
+[![This project supports Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://python.org/downloads)
+[![pytest](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml/badge.svg?branch=master)](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml)
+[![codecov](https://codecov.io/gh/theochem/gbasis/graph/badge.svg?token=QPUfAWj7vf)](https://codecov.io/gh/theochem/gbasis)
 [![PyPI](https://img.shields.io/pypi/v/qc-gbasis.svg)](https://pypi.python.org/pypi/qc-gbasis/)
 ![Version](https://img.shields.io/pypi/pyversions/qc-gbasis.svg)
 ![License](https://img.shields.io/github/license/theochem/gbasis)
-<!-- [![release](https://github.com/theochem/gbasis/actions/workflows/release.yaml/badge.svg)](https://github.com/theochem/gbasis/actions/workflows/release.yaml) -->
-<!-- [![CodeFactor](https://www.codefactor.io/repository/github/tovrstra/stepup-core/badge)](https://www.codefactor.io/repository/github/tovrstra/stepup-core) -->
+[![documentation](https://github.com/theochem/gbasis/actions/workflows/build_website.yaml/badge.svg?branch=master)](https://github.com/theochem/gbasis/actions/workflows/build_website.yaml)
 
 ## About
 

pyproject.toml

@@ -64,8 +64,11 @@ doc = [
  "docutils==0.16", # Needed to show bullet points in sphinx_rtd_theme
  "nbsphinx-link"
 ]
+# iodata = [
+# "qc-iodata@git+https://github.com/theochem/iodata.git@main"
+# ]
 iodata = [
- "qc-iodata@git+https://github.com/theochem/iodata.git@main"
+  "qc-iodata>=1.0.0a5"
 ]
 pyscf = [
  "pyscf>=1.6.1"

tox.ini

@@ -23,7 +23,8 @@ deps =
  {[testenv]deps}
  Cython # dependency of iodata
 commands =
- pip install git+https://github.com/theochem/iodata.git@master
+ # pip install git+https://github.com/theochem/iodata.git@main
+ pip install qc-iodata
  coverage run --rcfile=tox.ini -m pytest tests/test_wrappers.py
 ignore_errors = true