test-install.yml

name: test-install

on:
  pull_request:
    paths:
    - environment.yml
    - pyproject.toml
    - util/dependency_management.py
    - .github/workflows/test-install.yml
    branches-ignore: [gh-pages]
  schedule:
  - cron: 30 02 * * *      # nightly build

env:
  FORCE_COLOR: 1

# https://docs.github.com/en/actions/using-jobs/using-concurrency
concurrency:
  # only cancel in-progress jobs or runs for the current workflow - matches against branch & tags
  group: ${{ github.workflow }}-${{ github.ref }}
  cancel-in-progress: true

jobs:

  validate-dependency-specification:
    # Note: The specification is also validated by the pre-commit hook.

    if: github.repository == 'aiidateam/aiida-core'
    runs-on: ubuntu-latest
    timeout-minutes: 5

    steps:
    - uses: actions/checkout@v4

    - name: Set up Python 3.11
      uses: actions/setup-python@v5
      with:
        python-version: '3.11'

    - name: Set up uv
      uses: astral-sh/setup-uv@v5
      with:
        version: 0.5.x

    - name: Install utils/ dependencies
      run: uv pip install --system -r utils/requirements.txt

    - name: Validate uv lockfile
      run: uv lock --check

    - name: Validate conda environment file
      run: python ./utils/dependency_management.py validate-environment-yml

  create-conda-environment:
    # Verify that we can create a valid conda environment from the environment.yml file.

    needs: [validate-dependency-specification]
    if: github.repository == 'aiidateam/aiida-core'
    runs-on: ubuntu-latest
    timeout-minutes: 5

    steps:
    - uses: actions/checkout@v4

    - name: Setup Conda
      uses: conda-incubator/setup-miniconda@v3
      with:
        channels: conda-forge

    - run: conda --version

    - name: Test conda environment
      run: |
        conda env create --dry-run -f environment.yml -n test-environment

  install-with-pip:

    if: github.repository == 'aiidateam/aiida-core'
    runs-on: ubuntu-latest
    timeout-minutes: 15

    strategy:
      fail-fast: false
      matrix:
        extras: ['', '[atomic_tools,docs,notebook,rest,tests,tui]']

    steps:
    - uses: actions/checkout@v4

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

    - name: Pip install
      id: pip_install
      run: |
        python -m pip --version
        python -m pip install -e .${{ matrix.extras }}
        python -m pip freeze

    - name: Test importing aiida
      if: steps.pip_install.outcome == 'success'
      run: python -c "import aiida"

  install-with-conda:
    # Verify that we can install AiiDA with conda.

    if: github.repository == 'aiidateam/aiida-core'
    runs-on: ubuntu-latest
    timeout-minutes: 25

    strategy:
      fail-fast: false
      matrix:

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

        # Not being able to install with conda on a specific Python version is
        # not sufficient to fail the run, but something we want to be aware of.
        optional: [true]

        include:
          # Installing with conda without specyfing the Python version should
          # not fail since this is advocated as part of the user documentation.
        - python-version: ''
          optional: false

    steps:
    - uses: actions/checkout@v4

    - name: Setup Conda
      uses: conda-incubator/setup-miniconda@v3
      with:
        channels: conda-forge

    # Use mamba because conda is running out of memory
    # see https://github.com/conda-incubator/setup-miniconda/issues/274
    - run: |
        conda install -n base conda-libmamba-solver
        conda config --set solver libmamba

    # Temporary workaround: https://github.com/mamba-org/mamba/issues/488
    - run: rm /usr/share/miniconda/pkgs/cache/*.json

    - name: Test installation
      id: test_installation
      continue-on-error: ${{ matrix.optional }}
      run: >
        conda create --dry-run -n test-install aiida-core
        ${{ matrix.python-version && format('python={0}', matrix.python-version) }}

    - name: Warn about failure
      if: steps.test_installation.outcome == 'Failure'
      run: >
        echo "::warning ::Failed conda installation for
        Python ${{ matrix.python-version }}."

  tests:

    needs: [install-with-pip]
    runs-on: ubuntu-latest
    timeout-minutes: 45

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

    services:
      postgres:
        image: postgres:10
        env:
          POSTGRES_DB: test_aiida
          POSTGRES_PASSWORD: ''
          POSTGRES_HOST_AUTH_METHOD: trust
        options: >-
          --health-cmd pg_isready
          --health-interval 10s
          --health-timeout 5s
          --health-retries 5
        ports:
        - 5432:5432
      rabbitmq:
        image: rabbitmq:3.8.14-management
        ports:
        - 5672:5672
        - 15672:15672
      slurm:
        image: xenonmiddleware/slurm:17
        ports:
        - 5001:22

    steps:
    - uses: actions/checkout@v4

    - name: Install system dependencies
      run: sudo apt update && sudo apt install postgresql graphviz

    - name: Install aiida-core
      uses: ./.github/actions/install-aiida-core
      with:
        python-version: ${{ matrix.python-version }}
        extras: '[atomic_tools,docs,notebook,rest,tests,tui]'
        from-lock: 'false'

    - name: Setup AiiDA environment
      run: .github/workflows/setup.sh

    - name: Run test suite
      env:
        AIIDA_TEST_PROFILE: test_aiida
        AIIDA_WARN_v3: 1
      # Unset CI envvar to workaround a pymatgen issue for Python 3.9
      # https://github.com/materialsproject/pymatgen/issues/4243
      # TODO: Remove a workaround for VIRTUAL_ENV once the setup-uv action is updated
      # https://github.com/astral-sh/setup-uv/issues/219
      run: |
        ${{ matrix.python-version == '3.9' && 'unset CI' || '' }}
        ${{ matrix.python-version == '3.9' && 'VIRTUAL_ENV=$PWD/.venv' || '' }}
        pytest -n auto --db-backend psql tests -m 'not nightly' tests/