ci.yml

name: aiida-fleur

on: [push, pull_request]

jobs:

  docs:
    runs-on: ubuntu-latest

    strategy:
      matrix:
        include:
          - name: docs
            sphinx-options: '' 
            allow-failure: true
          - name: docs-nitpicky
            sphinx-options: '-nW'
            allow-failure: true

    name: ${{ matrix.name }}
    continue-on-error: ${{ matrix.allow-failure }}

    steps:
    - uses: actions/checkout@v2

    - name: Set up Python 3.8
      uses: actions/setup-python@v2
      with:
        python-version: 3.8

    - name: Cache python dependencies
      id: cache-pip
      uses: actions/cache@v1
      with:
        path: ~/.cache/pip
        key: pip-docs-${{ hashFiles('**/pyproject.toml') }}
        restore-keys: |
          pip-docs-

    - name: Install python dependencies
      run: |
        pip install -e .[docs]
        reentry scan || true

    - name: Build documentation
      env:
        READTHEDOCS: 'True'
        SPHINXOPTS: ${{ matrix.sphinx-options }}
      run: |
        make -C docs html

  pre-commit:

    runs-on: ubuntu-latest
    timeout-minutes: 30

    steps:
    - uses: actions/checkout@v2

    - name: Cache python dependencies
      id: cache-pip
      uses: actions/cache@v1
      with:
        path: ~/.cache/pip
        key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }}
        restore-keys: |
          pip-pre-commit-

    - name: Set up Python 3.8
      uses: actions/setup-python@v2
      with:
        python-version: 3.8

    - name: Install python dependencies
      run: |
        pip install .[pre-commit,testing]
        pip freeze

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

  tests:

    runs-on: ubuntu-latest
    timeout-minutes: 30

    strategy:
      matrix:
        python-version: ["3.8", "3.9", "3.10"]
        aiida: [{version: 'aiida-core==2.0.1', name: '2.0.1'},{version: 'aiida-core==2.3.0', name: '2.3.0'}]
        masci-tools: [{version: 'masci-tools', name: 'stable'}]
        bokeh-version: ['bokeh==3.0.3']
        mpl-version: ['matplotlib==3.6.3']
        add-name: ['']
        allowed-to-fail: [false]
        include:
          - python-version: "3.11"
            aiida: {version: 'aiida-core==2.3.0', name: '2.3.0'}
            masci-tools: {version: 'masci-tools', name: 'stable'}
            bokeh-version: 'bokeh==3.0.3'
            mpl-version: 'matplotlib==3.6.3'
            add-name: ''
            allowed-to-fail: false
          - python-version: 3.9
            aiida: {version: 'git+https://github.com/aiidateam/aiida-core.git@main', name: 'latest'}
            masci-tools: {version: 'masci-tools', name: 'stable'}
            bokeh-version: 'bokeh==3.0.3'
            mpl-version: 'matplotlib==3.6.3'
            add-name: ''
            allowed-to-fail: true
          - python-version: 3.9
            aiida: {version: 'aiida-core==2.0.1', name: '2.0.1'}
            masci-tools: {version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: 'develop'}
            bokeh-version: 'bokeh==3.0.3'
            mpl-version: 'matplotlib==3.6.3'
            add-name: ''
            allowed-to-fail: true
          - python-version: 3.9
            aiida: {version: 'aiida-core==2.0.1', name: '2.0.1'}
            masci-tools: {version: 'masci-tools', name: 'stable'}
            bokeh-version: 'bokeh'
            mpl-version: 'matplotlib'
            add-name: '-latest-bokeh/mpl'
            allowed-to-fail: true

      fail-fast: false

    name: ${{ matrix.python-version }}-aiida-${{ matrix.aiida.name }}-masci-${{ matrix.masci-tools.name }}${{ matrix.add-name }}
    continue-on-error: ${{ matrix.allowed-to-fail }}

    services:
      postgres:
        image: postgres:10
        env:
          POSTGRES_DB: test_${{ matrix.backend }}
          POSTGRES_PASSWORD: ''
          POSTGRES_HOST_AUTH_METHOD: trust
        ports:
        - 5432:5432
      rabbitmq:
        image: rabbitmq:latest
        ports:
        - 5672:5672

    steps:
    - uses: actions/checkout@v2

    - name: Cache python dependencies
      id: cache-pip
      uses: actions/cache@v1
      with:
        path: ~/.cache/pip
        key: pip-${{ matrix.python-version }}-${{ matrix.aiida.name }}-tests-${{ hashFiles('**/pyproject.toml') }}
        restore-keys: |
          pip-${{ matrix.python-version }}-${{ matrix.aiida.name }}-tests

    - 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

    - name: Install python dependencies
      run: |
        pip install --upgrade wheel setuptools
        pip install git+https://github.com/aiidateam/aiida-testing.git@main
        pip install --no-deps git+https://github.com/aiidateam/aiida-common-workflows.git@master
        pip install .[testing,graphs]
        pip install ${{ matrix.aiida.version }} ${{ matrix.masci-tools.version }}
        pip install ${{ matrix.bokeh-version }} ${{ matrix.mpl-version }}
        reentry scan || true

    - name: Run pytest
      run: |
       cd ./tests/
       # create fake codes for tests to work on ci
       touch local_exe/inpgen && chmod +x local_exe/inpgen
       touch local_exe/fleur && chmod +x local_exe/fleur
       ./run_all_cov.sh --local-exe-hdf5

    - name: Upload report to Codecov
      uses: codecov/codecov-action@v1
      with:
        file: ./tests/coverage.xml
        fail_ci_if_error: False

    - uses: actions/upload-artifact@v3
      if: failure()
      with:
        name: matplotlib-comparison-${{ matrix.python-version }}
        path: tests/mpl-results