Enable the assignment of Forcefiled parameters to generated molecules. #56
Workflow file for this run
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| name: notebooks | |
| on: | |
| push: | |
| branches: | |
| - trunk-merge/** | |
| pull_request: | |
| branches: | |
| - main | |
| schedule: | |
| - cron: "0 0 1 * *" | |
| env: | |
| TESTING_ENV: "True" | |
| jobs: | |
| notebook: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, windows-latest, macos-latest] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Conda | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| environment-file: environment.yml | |
| activate-environment: bigsmiles | |
| - name: Run Jupytext | |
| shell: bash -l {0} | |
| run: | | |
| pip install . | |
| jupytext --to py SI.ipynb | |
| python SI.py |