build.yaml

name: Build and Test with Mamba

on:
  push:
    branches:
      - main
  pull_request:
    branches:
      - main

jobs:
  build:
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        os: [ubuntu-latest, macos-latest]
        python-version: ['3.9', '3.10', '3.11', '3.12']

    steps:
    - name: Checkout repository
      uses: actions/checkout@v3

    - name: Update environment.yaml with Python ${{ matrix.python-version }}
      run: |
        sed -i.bak "s/- python=3.9/- python=${{ matrix.python-version }}/" environment.yaml
        cat environment.yaml

    - name: Set up Micromamba
      uses: mamba-org/setup-micromamba@v1
      with:
        micromamba-version: 'latest'
        environment-file: environment.yaml
        init-shell: >-
          bash
        cache-environment: true
        post-cleanup: 'all'

    - name: Install dependencies
      shell: bash -l {0}
      run: |
        uv pip install .

    - name: Cache build artifacts
      uses: actions/cache@v3
      with:
        path: |
          ~/.cache/pip
          .micromamba/envs/mattersim
        key: ${{ runner.os }}-build-${{ matrix.python-version }}-${{ hashFiles('**/environment.yaml') }}
        restore-keys: |
          ${{ runner.os }}-build-${{ matrix.python-version }}-

  test:
    needs: build
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        os: [ubuntu-latest, macos-latest]
        python-version: ['3.9', '3.10', '3.11', '3.12']

    steps:
    - name: Checkout repository
      uses: actions/checkout@v3

    - name: Update environment.yaml with Python ${{ matrix.python-version }}
      run: |
        sed -i.bak "s/- python=3.9/- python=${{ matrix.python-version }}/" environment.yaml
        cat environment.yaml

    - name: Restore build artifacts
      uses: actions/cache@v3
      with:
        path: |
          ~/.cache/pip
          .micromamba/envs/mattersim
        key: ${{ runner.os }}-build-${{ matrix.python-version }}-${{ hashFiles('**/environment.yaml') }}
        restore-keys: |
          ${{ runner.os }}-build-${{ matrix.python-version }}-

    - name: Set up Micromamba
      uses: mamba-org/setup-micromamba@v1
      with:
        micromamba-version: 'latest'
        environment-file: environment.yaml
        init-shell: >-
          bash
        cache-environment: true
        post-cleanup: 'all'

    - name: Install test dependencies
      shell: bash -l {0}
      run: |
        uv pip install ".[dev]"

    - name: Run tests
      shell: bash -l {0}
      run: |
        pytest -s tests