ci: release_and_publish workflow

.github/workflows/release_and_publish.yml

@@ -0,0 +1,48 @@
+---
+  name: Release on Github and publish on PyPI
+
+  on:
+    push:
+      tags:
+        # After vMajor.Minor.Patch _anything_ is allowed (without "/") !
+        - v[0-9]+.[0-9]+.[0-9]+*
+
+  jobs:
+    release_and_publish:
+      runs-on: ubuntu-latest
+      if: github.repository == 'nanotech-empa/cp2k-spm-tools' && startsWith(github.ref, 'refs/tags/v')
+
+      steps:
+        - name: Checkout code
+          uses: actions/checkout@v3
+
+        - name: Set up Python 3.10
+          uses: actions/setup-python@v5
+          with:
+            python-version: "3.10"
+
+        - name: Install MPICH
+          run: |
+            sudo apt-get update
+            sudo apt-get install -y mpich libmpich-dev
+  
+        - name: Install pypa/build
+          run: |
+            python -m pip install build
+  
+        - name: Build source distribution
+          run: python -m build . --wheel --sdist
+
+        - name: Create release
+          uses: softprops/action-gh-release@v2
+          with:
+            files: |
+              dist/*
+            generate_release_notes: true
+
+        - name: Publish package to PyPI
+          uses: pypa/gh-action-pypi-publish@release/v1
+          with:
+            user: __token__
+            password: ${{ secrets.PYPI_TOKEN }}
+