ci: Create python-publish.yml

.github/workflows/python-publish.yaml

@@ -0,0 +1,75 @@
+# This workflow will upload a Python Package to PyPI 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:
+  release-build:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.x"
+
+      - name: Build release distributions
+        run: |
+          # NOTE: put your own distribution build steps here.
+          python -m pip install build cibuildwheel
+          cibuildwheel --output-dir dist/
+
+      - name: Upload distributions
+        uses: actions/upload-artifact@v4
+        with:
+          name: release-dists
+          path: dist/
+
+  pypi-publish:
+    runs-on: ubuntu-latest
+    needs:
+      - release-build
+    permissions:
+      # IMPORTANT: this permission is mandatory for trusted publishing
+      id-token: write
+
+    # Dedicated environments with protections for publishing are strongly recommended.
+    # For more information, see: https://docs.github.com/en/actions/deployment/targeting-different-environments/using-environments-for-deployment#deployment-protection-rules
+    environment:
+      name: pypi
+      # OPTIONAL: uncomment and update to include your PyPI project URL in the deployment status:
+      # url: https://pypi.org/p/YOURPROJECT
+      #
+      # ALTERNATIVE: if your GitHub Release name is the PyPI project version string
+      # ALTERNATIVE: exactly, uncomment the following line instead:
+      # url: https://pypi.org/project/YOURPROJECT/${{ github.event.release.name }}
+      url: https://pypi.org/project/mattersim/${{ github.event.release.name }}
+
+    steps:
+      - name: Retrieve release distributions
+        uses: actions/download-artifact@v4
+        with:
+          name: release-dists
+          path: dist/
+
+      - name: Publish release distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/
+          password: ${{ secrets.PYPI_TOKEN }}
+          repository-url: https://upload.pypi.org/legacy/

pyproject.toml

@@ -1,10 +1,10 @@
 [build-system]
-requires = ["setuptools>=45", "wheel", "Cython>=0.29.32", "numpy<2"]
+requires = ["setuptools>=45", "wheel", "Cython>=0.29.32", "numpy<2", "setuptools_scm"]
 build-backend = "setuptools.build_meta"
 
 [project]
 name = "mattersim"
-version = "1.0.0"
+dynamic = ["version"]
 description = "MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures."
 authors = [
     {name = "Han Yang", email = "hanyang@microsoft.com"},
@@ -74,3 +74,15 @@ package-dir = {"" = "src"}
 [tool.setuptools.packages.find]
 where = ["src"]
 include = ["mattersim", "mattersim.*"]
+
+[tool.setuptools_scm]
+version_scheme = "guess-next-dev"
+local_scheme = "dirty-tag"
+
+[tool.cibuildwheel]
+# Limit the build to Python 3.9
+build = "cp39-*"
+# Limit the build to manylinux
+manylinux-x86_64-image = "manylinux2014"
+# Include pure Python (none) wheels
+skip = "pp*,cp3{6,7,8,10,11}-*,*win*,*macos*"