use rdkit2ase #1204
Workflow file for this run
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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: tests | |
| on: | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| schedule: | |
| - cron: '14 3 * * 1' # at 03:14 on Monday. | |
| jobs: | |
| pytest: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: | |
| - "3.10" | |
| os: | |
| - ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Install Poetry | |
| run: | | |
| pipx install poetry | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: 'poetry' | |
| - name: Setup git user | |
| run: | | |
| git config --global user.name "John Doe" | |
| git config --global user.email [email protected] | |
| git config --global init.defaultBranch "main" | |
| - name: Install package | |
| run: | | |
| poetry install --all-extras | |
| - name: Pytest | |
| run: | | |
| poetry run pytest . -vv | |
| examples: | |
| runs-on: ${{ matrix.os }} | |
| needs: [ pytest ] | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: | |
| - "3.10" | |
| os: | |
| - ubuntu-latest | |
| branch: | |
| - intro | |
| - graph | |
| - ConfigurationSelection | |
| # - generate_data | |
| # - modify_graph | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Install Poetry | |
| run: | | |
| pipx install poetry | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: 'poetry' | |
| - name: Install package | |
| run: | | |
| poetry install --all-extras | |
| - name: Setup git user | |
| run: | | |
| git config --global user.name "John Doe" | |
| git config --global user.email [email protected] | |
| git config --global init.defaultBranch "main" | |
| - name: prepare repo | |
| continue-on-error: true | |
| run: | | |
| git clone https://github.com/PythonFZ/IPS-Examples | |
| cd IPS-Examples | |
| git fetch origin | |
| git checkout ${{ matrix.branch }} | |
| poetry run dvc pull | |
| - name: run notebook | |
| run: | | |
| cd IPS-Examples | |
| poetry run jupyter nbconvert --to notebook --execute main.ipynb | |
| - name: dvc repro | |
| run: | | |
| cd IPS-Examples | |
| poetry run dvc repro -f |