CI.yaml

name: CI

on:
  push:
    branches: 
     - 'main'

jobs:
  test:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        cfg:
        - conda-env: test_env
          python-version: 3.9

    env: 
      PYVER: ${{ matrix.cfg.python-version }}
      CONDA_ENV: ${{ matrix.cfg.conda-env }}

    steps:
    - uses: actions/checkout@v1

    - name: Setup Information
      shell: bash
      run: |
        uname -a
        df -h
        ulimit -a
        conda --version
    - name: Create Environment
      shell: bash
      run: |
        eval "$(conda shell.bash hook)" && conda activate
        python devtools/scripts/create_conda_env.py -n=test -p=$PYVER devtools/conda-envs/$CONDA_ENV.yaml
    - name: Install package
      shell: bash
      run: |
        eval "$(conda shell.bash hook)" && conda activate test
        python -m pip install .
        conda list
        git clone https://github.com/theochem/gbasis.git
        cd gbasis
        pip install .

    - name: Libxc Python Library
      shell: bash
      run: |
        eval "$(conda shell.bash hook)" && conda activate test
        cd ~
        wget --content-disposition  http://www.tddft.org/programs/libxc/down.php?file=5.0.0/libxc-5.0.0.tar.gz
        tar xf libxc-5.0.0.tar.gz
        cd libxc-5.0.0/
        python -m pip install . --no-deps

    - name: Environment Information
      shell: bash
      run: |
        eval "$(conda shell.bash hook)" && conda activate test
        conda list --show-channel-urls
        conda install psi4 --channel psi4 -y
 
    - name: Run Pytest
      shell: bash
      run: |
        eval "$(conda shell.bash hook)" && conda activate test
        python -c "import psi4; print('Hello')"
        pytest -v --cov=n2v --cov-report=xml --color=yes n2v/tests/

    - name: CodeCov
      uses: codecov/codecov-action@v1
      with:
        file: ./coverage.xml
        flags: unittests
        name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}