add build and matrix ci

Author: florian-huber

.github/workflows/CI_build_and_matix_tests.yml

@@ -0,0 +1,115 @@
+name: CI build and Python-System-matrix tests
+
+on:
+  pull_request:
+    types: [opened, ready_for_review, closed]
+  workflow_dispatch:
+    inputs:
+      tag:
+        description: Tag for manually running CI Build workflow
+        required: False
+        default: ''
+
+jobs:
+  first_check:
+    name: first code check / python-3.13 / ubuntu-latest
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+      - name: Python info
+        run: |
+          which python
+          python --version
+      - name: Build package and create dev environment
+        run: |
+          python -m pip install --upgrade pip poetry
+          poetry config virtualenvs.create false
+          poetry install
+      - name: Show pip list
+        run: |
+          pip list
+      - name: Test with coverage
+        run: |
+          poetry run pytest --cov --cov-report term --cov-report xml --junitxml=xunit-result.xml
+      - name: Correct coverage paths
+        run: sed -i "s+$PWD/++g" coverage.xml
+      - name: Run ruff linter
+        run: ruff check --output-format=github
+
+
+  build_pypi:
+    name: Test pypi build
+    runs-on: ubuntu-latest
+    needs: first_check
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python 3.13
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+      - name: Python info
+        run: |
+          which python
+          python --version
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip poetry
+          poetry config virtualenvs.create false
+      - name: Build package
+        run: |
+          poetry build
+      - name: Test package
+        run: |
+          poetry install --only dev
+          python -m twine check dist/*
+      - name: Show pip list
+        run: |
+          pip list
+      - name: Install development dependencies
+        run: |
+          poetry install
+      - name: Show pip list again
+        run: |
+          pip list
+      - name: Run tests
+        run: |
+          poetry run pytest
+      - name: Show environment variables
+        shell: bash -l {0}
+        run: |
+          env | sort
+
+  test_dev:
+    name: test dev environment / python-${{ matrix.python-version }} / ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    needs: first_check
+    strategy:
+      fail-fast: false
+      matrix:
+        os: ['ubuntu-latest', 'macos-latest', 'windows-latest']
+        python-version: ['3.10', '3.11', '3.12', '3.13']
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Python info
+        run: |
+          which python
+          python --version
+      - name: Install dependencies (includinv dev + chemistry)
+        run: |
+          python -m pip install --upgrade pip poetry
+          poetry config virtualenvs.create false
+          poetry install
+      - name: Show pip list
+        run: |
+          pip list
+      - name: Run tests
+        run: |
+          poetry run pytest