CI.yaml

name: CI

on:
  push: 
    # Run CI on all pushed branches.
    branches: "*"
    # Run CI on all versioned tags.
    tags: "[0-9]+.[0-9]+.[0-9]+"

  # Run CI nightly at 03:00 PST (11:00 UTC).
  schedule:
    - cron: "0 11 * * *"

  # Allow maintainers to manually trigger the build.
  workflow_dispatch: {}

jobs:
  test:
    name: Test on py${{ matrix.python-version }}/${{ matrix.os }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [macOS-latest, ubuntu-latest, macOS-13]
        python-version: ["3.9", "3.10", "3.11", "3.12"]

    steps:
    - uses: actions/checkout@v4

    # Cache our conda packages.
    # More info: https://github.com/conda-incubator/setup-miniconda#caching-packages
    - name: Cache conda environment
      uses: actions/cache@v3
      env:
        # Increase this value to reset cache if environment.yml has not changed
        CACHE_NUMBER: 0
      with:
        path: ~/conda_pkgs_dir
        key:
          ${{ runner.os }}-py${{ matrix.python-version }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }}

    # More info on options: https://github.com/conda-incubator/setup-miniconda
    - name: Set up Anaconda environment
      uses: conda-incubator/setup-miniconda@v3
      with:
        python-version: ${{ matrix.python-version }}
        environment-file: environment.yml
        channels: conda-forge,defaults
        activate-environment: mdsapt
        auto-update-conda: false
        auto-activate-base: false
          #use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly!
    
    # TODO: make pyright happier someday in the future
    # - name: Type-check
    #   shell: bash -l {0}
    #   run: |
    #     pyright mdsapt

    - name: Run tests
      shell: bash -l {0}
      run: |
        pytest -v ./mdsapt --cov=mdsapt --cov-report=xml

    - name: Upload CodeCov
      uses: codecov/codecov-action@v2
      with:
        file: ./coverage.xml
        flags: unittests
        name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}

    - name: Install MDSAPT package
      shell: bash -l {0}
      run: |
        python -m pip install . --no-deps
        conda list

  package:
    name: Packaging py${{ matrix.python-version }}/${{ matrix.os }}
    runs-on: ${{ matrix.os }}
    needs: test
    if: startsWith(github.ref, 'refs/tags')  # only do this on tags
    strategy:
      fail-fast: true
      matrix:
        os: [macOS-13, ubuntu-latest]
        python-version: [3.9, 3.10, 3.11, 3.12]
        include:
          - os: macOS-latest
            output-folder: osx-64
          - os: ubuntu-latest
            output-folder: linux-64

    steps:
    - uses: actions/checkout@v2

    # Cache our conda packages.
    # More info: https://github.com/conda-incubator/setup-miniconda#caching-packages
    - name: Cache conda environment
      uses: actions/cache@v2
      env:
        # Increase this value to reset cache if environment.yml has not changed
        CACHE_NUMBER: 0
      with:
        path: ~/conda_pkgs_dir
        key:
          ${{ runner.os }}-py${{ matrix.python-version }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('devtools/deploy/environment.yml') }}

    # More info on options: https://github.com/conda-incubator/setup-miniconda
    - name: Set up Anaconda environment
      uses: conda-incubator/setup-miniconda@v2
      with:
        python-version: ${{ matrix.python-version }}
        environment-file: devtools/deploy/environment.yml
        channels: psi4,conda-forge
        activate-environment: mdsapt-build
        auto-update-conda: false
        auto-activate-base: false
          #use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly!

    - name: Build MDSAPT conda package
      # conda requires this special shell
      shell: bash -l {0}
      run: conda build -c psi4 -c conda-forge --output-folder . .

    - name: Upload MDSAPT conda package
      # conda requires this special shell
      shell: bash -l {0}
      if: startsWith(github.ref, 'refs/tags')  # only do this on tags
      env:
        ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_API_TOKEN }}
      run: anaconda upload --label main ${{ matrix.output-folder }}/*.tar.bz2

  verify:
    name: Test installing py${{ matrix.python-version }}/${{ matrix.os }}
    runs-on: ${{ matrix.os }}
    if: startsWith(github.ref, 'refs/tags')  # only do this on tags
    needs: package
    strategy:
      fail-fast: false
      matrix:
        os: [macOS-latest, macOS-13, ubuntu-latest]
        python-version: [3.9, 3.10, 3.11, 3.12]

    steps:
    - uses: actions/checkout@v2

    # More info on options: https://github.com/conda-incubator/setup-miniconda
    - name: Create Anaconda environment
      uses: conda-incubator/setup-miniconda@v2
      with:
        python-version: ${{ matrix.python-version }}
        activate-environment: mdsapt-test
        auto-update-conda: false
        auto-activate-base: false

    - name: Install mdsapt from mdsapt-testing
      shell: bash -l {0}
      # NOTE: psi4 must be first channel
      run: >
        conda install -c psi4 -c defaults -c conda-forge -c mdsapt-testing mdsapt 

    - name: Test importing mdsapt
      shell: bash -l {0}
      run: >
        python3 -c "import mdsapt"

  lint-and-format:
    # These checks are much faster and don't actually need to install any packages.
    name: Run fast checks over code
    runs-on: ubuntu-latest

    steps:
    - uses: actions/checkout@v2

    - name: Install formatter and linter
      run: |
        pip install autopep8 pylint

    - name: Lint code
      run: |
        pylint --fail-under=9.5 --disable=E,R mdsapt

    - name: Ensure formatting
      run: |
        autopep8 -r mdsapt --diff --exit-code