Add automated pypi release support

.github/workflows/python-publish.yml

@@ -0,0 +1,42 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: |
+        sudo apt-get update
+        # scipy dependencies
+        sudo apt-get install -y libopenblas-dev
+        python -m pip install --upgrade pip
+        pip install build
+    - name: Build package
+      run: python -m build
+    - name: Publish package
+      uses: pypa/[email protected]
+      with:
+        user: __token__
+        password: ${{ secrets.PYPI_API_TOKEN }}

pyproject.toml

@@ -23,7 +23,7 @@
 
 [project]
 # https://packaging.python.org/en/latest/specifications/declaring-project-metadata/
-name = "selector"
+name = "qc-selector"
 version = "0.0.1"
 description = "Molecule selection with maximum diversity."
 readme = "README.md"
@@ -49,7 +49,7 @@ keywords = [
 classifiers = [
     "Development Status :: 5 - Production/Stable",
     "Environment :: Console",
-    "License :: OSI Approved :: GNU (Version 3)",
+    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
     "Natural Language :: English",
     "Operating System :: MacOS",
     "Operating System :: Microsoft :: Windows",

setup.py

@@ -25,7 +25,7 @@
 
 from setuptools import setup
 
-short_description = "Subset selection with maximized diversity".split("\n")[0]
+short_description = "Molecule selection with maximum diversity".split("\n")[0]
 
 # from https://github.com/pytest-dev/pytest-runner#conditional-requirement
 needs_pytest = {"pytest", "test", "ptr"}.intersection(sys.argv)
@@ -37,16 +37,15 @@
 except ValueError:
     long_description = short_description
 
-
-setup(
-    name="selector",
+package_metadata = dict(
+    name="qc-selector",
     author="QC-Devs Community",
     author_email="[email protected]",
     description=short_description,
     long_description=long_description,
     long_description_content_type="text/markdown",
     version="0.0.1",
-    license="GNU (Version 3)",
+    license="GNU General Public License v3 (GPLv3)",
     package_dir={"selector": "selector"},
     packages=["selector", "selector.methods", "selector.tests", "selector.methods.tests"],
     # Optional include package data to ship with your package
@@ -82,3 +81,17 @@
     # zip_safe=False,
     # todo: add classifiers
 )
+
+# Naming format of the pypi wheel
+wheel_name_format = "{name}-{version}-{py_version}-none-any.whl"
+
+# Modify wheel file name based on the platform and Python version
+distname = wheel_name_format.format(
+    name=package_metadata["name"],
+    version=package_metadata["version"],
+    py_version="py" + "".join(map(str, sys.version_info[:2])),
+)
+
+package_metadata["distname"] = distname
+
+setup(**package_metadata)