aiida-quantumespresso/.github/workflows/ci.yml at 771e7892fde660d1bfdd325ccfe9058ef275e4a5 · bastonero/aiida-quantumespresso · GitHub

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name: ci

on: [push, pull_request]

env:
    FORCE_COLOR: 1

jobs:

    pre-commit:

        runs-on: ubuntu-latest

        steps:
        -   uses: actions/checkout@v4

        -   name: Set up Python
            uses: actions/setup-python@v5
            with:
                python-version: '3.9'

        - name: Setup uv
          uses: astral-sh/setup-uv@v6
          with:
              activate-environment: true
              python-version: '3.9'

        -   name: Install Python dependencies
            run: uv pip install -e .[pre-commit,tests]

        -   name: Run pre-commit
            run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )

    tests:

        runs-on: ubuntu-latest

        strategy:
            matrix:
                python-version: ['3.9', '3.10', '3.11', '3.12']

        services:
            postgres:
                image: postgres:12
            rabbitmq:
                image: rabbitmq:latest
                ports:
                -   5672:5672

        steps:
        -   uses: actions/checkout@v4

        -   name: Set up Python ${{ matrix.python-version }}
            uses: actions/setup-python@v5
            with:
                python-version: ${{ matrix.python-version }}

        - name: Setup uv
          uses: astral-sh/setup-uv@v6
          with:
              activate-environment: true
              python-version: '3.9'

        -   name: Install Python dependencies
            run: uv pip install -e .[tests]

        -   name: Run pytest
            env:
                AIIDA_WARN_v3: 1
            run: pytest -sv tests

    integration:

        runs-on: ubuntu-latest

        strategy:
            matrix:
                python-version: ['3.10']

        services:
            postgres:
                image: postgres:12
                env:
                    POSTGRES_HOST: 127.0.0.1
                    POSTGRES_USER: postgres
                    POSTGRES_PASSWORD: postgres
                    POSTGRES_DB: postgres
                ports:
                -   5432:5432
            rabbitmq:
                image: rabbitmq:latest
                ports:
                -   5672:5672

        steps:
        -   uses: actions/checkout@v4

        -   name: Set up Python ${{ matrix.python-version }}
            uses: actions/setup-python@v5
            with:
                python-version: ${{ matrix.python-version }}

        - name: Setup uv
          uses: astral-sh/setup-uv@v6
          with:
              activate-environment: true
              python-version: '3.9'

        -   name: Install system dependencies
            run: sudo apt update && sudo apt install --no-install-recommends libfftw3-dev quantum-espresso

        -   name: Install Python dependencies
            run: uv pip install -e .

        -   name: Create AiiDA profile
            run: verdi setup -n --config .github/config/profile.yaml

        -   name: Setup localhost
            run: verdi computer setup -n --config .github/config/localhost-setup.yaml

        -   name: Configure localhost
            run: verdi computer configure core.local localhost -n --config .github/config/localhost-config.yaml

        -   name: Setup `pw.x`
            run: verdi code create core.code.installed -n --config .github/config/code-pw.yaml --filepath-executable $(which pw.x)

        -   name: Setup `ph.x`
            run: verdi code create core.code.installed -n --config .github/config/code-ph.yaml --filepath-executable $(which ph.x)

        -   name: Setup SSSP
            run: aiida-pseudo install sssp -v 1.3 -x PBEsol -p efficiency

        -   name: Run test script
            run: python .github/scripts/run_documentation_scripts.py