From d0b9339944a66558875aeedca552a6c550f4f091 Mon Sep 17 00:00:00 2001
From: David Ormrod Morley <ormrodmorley@scm.com>
Date: Wed, 9 Oct 2024 12:09:18 +0200
Subject: [PATCH] Add a GitHub Actions workflow for automatic PyPi publishing
 whenever creating a new release

---
 .github/workflows/main.yml    | 42 ----------------
 .github/workflows/publish.yml | 94 +++++++++++++++++++++++++++++++++++
 2 files changed, 94 insertions(+), 42 deletions(-)
 delete mode 100644 .github/workflows/main.yml
 create mode 100644 .github/workflows/publish.yml

diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml
deleted file mode 100644
index 15db9dc2..00000000
--- a/.github/workflows/main.yml
+++ /dev/null
@@ -1,42 +0,0 @@
-# This workflow tests the pip installation of plams in a variety of python versions
-
-name: PIP install PLAMS
-
-# Controls when the workflow will run
-on:
-  # Triggers the workflow on push or pull request events but only for the "master" branch
-  push:
-    branches: [ "master" ]
-  pull_request:
-    branches: [ "master" ]
-  
-# A workflow run is made up of one or more jobs that can run sequentially or in parallel
-jobs:
-  # This workflow contains a single job called "build"
-  build:
-    name: Build for (${{ matrix.python-version }}, ${{ matrix.os }})
-    runs-on: ${{ matrix.os }}
-    strategy:
-      fail-fast: false
-      matrix:
-        os: ['ubuntu-latest']
-        python-version: ['3.6', '3.7', '3.8', '3.9', '3.10']
-
-    # Steps represent a sequence of tasks that will be executed as part of the job
-    steps:
-      - uses: actions/checkout@v2
-      - name: Setup conda
-        uses: s-weigand/setup-conda@v1
-        with:
-         update-conda: false
-         python-version: ${{ matrix.python-version }}
-         conda-channels: anaconda, conda-forge
-      - run: conda --version
-      - run: python --version
-      - run: conda install python=${{ matrix.python-version }} "certifi=2021.5.30"      
-      - name: Build
-        run: |          
-          python -m pip install --prefer-binary . 
-      - name: Test
-        run: |
-          python -c 'from scm.plams import *'
diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml
new file mode 100644
index 00000000..f8e6dad2
--- /dev/null
+++ b/.github/workflows/publish.yml
@@ -0,0 +1,94 @@
+name: Publish to PyPi
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  build-package:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: '3.x'
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install setuptools wheel twine
+
+      - name: Build package
+        run: python setup.py sdist bdist_wheel
+
+      - name: Upload package artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: package
+          path: dist
+
+  test-package:
+    needs: build-package
+
+    strategy:
+      matrix:
+        os: [ ubuntu-latest, macos-latest, windows-latest ]
+        python-version: [ "3.8", "3.9", "3.10", "3.11" ]
+
+    runs-on: ${{ matrix.os }}
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+
+      - name: Set Up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Download package artifact
+        uses: actions/download-artifact@v4
+        with:
+          name: package
+          path: dist
+
+      - name: Install package and dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install dist/plams-*.whl
+          pip install ".[chem_tools,results]"
+          pip install pytest
+
+      - name: Run Unit Tests
+        run: |
+          pytest unit_tests
+
+  publish-package:
+    runs-on: ubuntu-latest
+
+    needs: test-package
+
+    environment: release
+
+    permissions:
+      id-token: write
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: '3.x'
+
+      - name: Download package artifact
+        uses: actions/download-artifact@v4
+        with:
+          name: package
+          path: dist
+
+      - name: Publish package
+        uses: pypa/gh-action-pypi-publish@release/v1
\ No newline at end of file