tests.yml

name: tests

on:
  pull_request:
    branches:
      - master
      - develop
  push:
    branches:
      - master
      - develop

jobs:
  run-test-suite:
    runs-on: ubuntu-22.04
    timeout-minutes: 60
    steps:
      - name: Check out repository
        uses: actions/checkout@v3

      - name: Setup Python
        uses: actions/setup-python@v4
        with:
          python-version: '3.10'

      - name: Upgrade pip
        run: python -m pip install --upgrade pip

      - name : Install pipenv
        run : python -m pip install --upgrade pipenv

      - id: cache-pipenv
        uses: actions/cache@v3
        with:
          path: ~/.local/share/virtualenvs
          key: ${{ runner.os }}-pipenv-${{ hashFiles('**/Pipfile.lock') }}_v2

      - name: Get latest commit SHA of libxc master branch
        id: get-sha
        run: |
          echo "::set-output name=sha::$(git ls-remote https://github.com/ElectronicStructureLibrary/libxc.git refs/heads/master | cut -f 1)"
        
      - name: Cache external library
        id: cache-libxc
        uses: actions/cache@v3
        with:
          path: ~/libxc/sharedlib/
          key: libxc-${{ runner.os }}-${{ steps.get-sha.outputs.sha }}

      - name: Build and install libxc
        if: steps.cache-libxc.outputs.cache-hit != 'true'
        run: |
          install_path=~/libxc/sharedlib/
          
          cd ~
          git clone https://github.com/ElectronicStructureLibrary/libxc.git
          cd ~/libxc
          mkdir -p $install_path

          cmake -H. -Bobjdir -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$install_path -DENABLE_PYTHON=ON
          cd objdir && make
          make test
          make install

      - name: Set LD_LIBRARY_PATH
        run: echo "LD_LIBRARY_PATH=$LD_LIBRARY_PATH:~/libxc/sharedlib/" >> $GITHUB_ENV

      - name: Cache Python bindings
        id: cache-bindings
        uses: actions/cache@v3
        with:
          path: ~/libxc
          key: bindings-${{ runner.os }}-${{ steps.get-libxc-sha.outputs.sha }}

      - name: Install dependencies
        if: steps.cache-pipenv.outputs.cache-hit != 'true'
        run: |
          cd ${{ github.workspace }}
          pipenv install --dev

      - name: Install Python bindings
        if: steps.cache-bindings.outputs.cache-hit != 'true'
        run: |
          pipenv run pip install ~/libxc/

      - name: Install atoMEC
        run: |
          cd ${{ github.workspace }}
          pipenv run pip install -e .

      - name: Run test suite
        run: pipenv run pytest --cov=atoMEC --cov-report=xml --random-order tests/

      - name: Upload coverage reports to Codecov
        uses: codecov/codecov-action@v3
        with:
          token: ${{ secrets.CODECOV_TOKEN }}