test-install.yml

name: test-install

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

# 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@v2

    - name: Set up Python 3.9
      uses: actions/setup-python@v2
      with:
        python-version: '3.9'

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

    - name: Validate
      run: |
        python ./utils/dependency_management.py check-requirements
        python ./utils/dependency_management.py validate-all

  resolve-pip-dependencies:
    # Check whether the environments defined in the requirements/* files are
    # resolvable.
    #
    # This job should use the planned `pip resolve` command once released:
    # https://github.com/pypa/pip/issues/7819

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

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

    steps:
    - uses: actions/checkout@v2

    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v2
      with:
        python-version: ${{ matrix.python-version }}

    - name: Upgrade pip and setuptools
      # Install specific version of setuptools, because 65.6.0 breaks a number of packages, such as numpy
      run: |
        pip install --upgrade pip
        pip install setuptools==65.5.0
        pip --version

    - name: Create environment from requirements file.
      run: |
        pip install -r requirements/requirements-py-${{ matrix.python-version }}.txt
        pip freeze

  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@v2

    - name: Setup Conda
      uses: conda-incubator/setup-miniconda@v2
      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@v2

    - name: Set up Python 3.9
      uses: actions/setup-python@v2
      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@v2

    - name: Setup Conda
      uses: conda-incubator/setup-miniconda@v2
      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: 35

    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@v2

    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v2
      with:
        python-version: ${{ matrix.python-version }}

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

    - name: Upgrade pip and setuptools
      # It is crucial to update `setuptools` or the installation of `pymatgen` can break
      # Install specific version of setuptools, because 65.6.0 breaks a number of packages, such as numpy
      run: |
        pip install --upgrade pip
        pip install setuptools==65.5.0
        pip --version

    - name: Install aiida-core
      run: |
        pip install -e .[atomic_tools,docs,notebook,rest,tests,tui]

    - run: pip freeze

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

    - name: Run test suite
      env:
        AIIDA_TEST_PROFILE: test_aiida
        AIIDA_WARN_v3: 1
      run:
        pytest --cov aiida --verbose tests -m 'not nightly'

    - name: Freeze test environment
      run: pip freeze | sed '1d' | tee requirements-py-${{ matrix.python-version }}.txt

    # Add python-version specific requirements/ file to the requirements.txt artifact.
    # This artifact can be used in the next step to automatically create a pull request
    # updating the requirements (in case they are  inconsistent with the pyproject.toml file).
    - uses: actions/upload-artifact@v1
      with:
        name: requirements.txt
        path: requirements-py-${{ matrix.python-version }}.txt

# Check whether the requirements/ files are consistent with the dependency specification in the pyproject.toml file.
# If the check fails, warn the user via a comment and try to automatically create a pull request to update the files
# (does not work on pull requests from forks).

  check-requirements:

    needs: tests

    runs-on: ubuntu-latest
    timeout-minutes: 5

    steps:
    - uses: actions/checkout@v2

    - name: Set up Python 3.9
      uses: actions/setup-python@v2
      with:
        python-version: 3.9

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

    - name: Check consistency of requirements/ files
      id: check_reqs
      continue-on-error: true
      run: python ./utils/dependency_management.py check-requirements DEFAULT --no-github-annotate

#
# The following steps are only executed if the consistency check failed.
#
    - name: Create commit comment
      if: steps.check_reqs.outcome == 'Failure'  # only run if requirements/ are inconsistent
      uses: peter-evans/commit-comment@v1
      with:
        token: ${{ secrets.GITHUB_TOKEN }}
        path: pyproject.toml
        body: |
          The requirements/ files are inconsistent!

    # Check out the base branch so that we can prepare the pull request.
    - name: Checkout base branch
      if: steps.check_reqs.outcome == 'Failure'  # only run if requirements/ are inconsistent
      uses: actions/checkout@v2
      with:
        ref: ${{ github.head_ref }}
        clean: true

    - name: Download requirements.txt files
      if: steps.check_reqs.outcome == 'Failure'  # only run if requirements/ are inconsistent
      uses: actions/download-artifact@v1
      with:
        name: requirements.txt
        path: requirements

    - name: Commit requirements files
      if: steps.check_reqs.outcome == 'Failure'  # only run if requirements/ are inconsistent
      run: |
        git add requirements/*

    - name: Create pull request for updated requirements files
      if: steps.check_reqs.outcome == 'Failure'  # only run if requirements/ are inconsistent
      id: create_update_requirements_pr
      continue-on-error: true
      uses: peter-evans/create-pull-request@v3
      with:
        branch: update-requirements
        commit-message: "Automated update of requirements/ files."
        title: "Update requirements/ files."
        body: |
          Update requirements files to ensure that they are consistent
          with the dependencies specified in the 'pyproject.toml' file.

          Please note, that this pull request was likely created to
          resolve the inconsistency for a specific dependency, however
          other versions that have changed since the last update will
          be included as part of this commit as well.

          Click [here](https://github.com/aiidateam/aiida-core/wiki/AiiDA-Dependency-Management) for more information.

    - name: Create PR comment on success
      if: steps.create_update_requirements_pr.outcome == 'Success'
      uses: peter-evans/create-or-update-comment@v1
      with:
        issue-number: ${{ github.event.number }}
        body: |
          I automatically created a pull request (#${{ steps.create_update_requirements_pr.outputs.pr_number }}) that adapts the
          requirements/ files according to the dependencies specified in the 'pyproject.toml' file.

    - name: Create PR comment on failure
      if: steps.create_update_requirements_pr.outcome == 'Failure'
      uses: peter-evans/create-or-update-comment@v1
      with:
        issue-number: ${{ github.event.number }}
        body: |
          Please update the requirements/ files to ensure that they
          are consistent with the dependencies specified in the 'pyproject.toml' file.