dev MM #5
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# This workflow will install Python dependencies, run tests and lint with a variety of Python versions | |
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | |
name: Python package | |
on: | |
pull_request: | |
branches: [main] | |
push: | |
branches: [main] | |
jobs: | |
build: | |
strategy: | |
matrix: | |
os: [ubuntu-latest] | |
python-version: [3.7, 3.8] | |
runs-on: ${{ matrix.os }} | |
steps: | |
- uses: actions/checkout@v2 | |
- name: Set up Python ${{ matrix.python-version }} | |
uses: actions/setup-python@v2 | |
with: | |
python-version: ${{ matrix.python-version }} | |
- name: Setup conda | |
uses: s-weigand/setup-conda@v1 | |
with: | |
update-conda: true | |
python-version: ${{ matrix.python-version }} | |
conda-channels: anaconda, conda-forge | |
- name: Install dependencies | |
run: | | |
conda install rdkit -c rdkit -y | |
conda install xtb-python -c conda-forge -y | |
pip install -r requirements.txt | |
pip install pytest | |
- name: Test with pytest | |
run: | | |
pytest test/simulation_regtest.py | |
pytest test/test_api.py |