Create README.md #560
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| name: CI | |
| on: [pull_request] | |
| jobs: | |
| tests: | |
| name: Test on ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, Program=${{ matrix.conda-env }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ "ubuntu-latest" ] | |
| python-version: ["3.10", "3.11"] | |
| max-parallel: 5 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Create Environment | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| activate-environment: fegrow | |
| environment-file: environment.yml | |
| python-version: ${{ matrix.python-version }} | |
| channels: conda-forge | |
| show-channel-urls: true | |
| mamba-version: "*" | |
| miniforge-version: latest | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| - name: env summary | |
| shell: bash -l {0} | |
| run: conda list | |
| - name: dry install fegrow | |
| shell: bash -l {0} | |
| run: pip install --dry-run . | |
| - name: install fegrow | |
| shell: bash -l {0} | |
| run: pip install . | |
| - name: install pytest | |
| shell: bash -l {0} | |
| run: mamba install pytest | |
| - name: pytest | |
| shell: bash -l {0} | |
| run: pytest fegrow/testing | |
| - name: Run tutorial.py | |
| shell: bash -l {0} | |
| run: | | |
| cd notebooks | |
| obabel sarscov2/lig.pdb -O sarscov2/coreh.sdf -p 7 | |
| wget -nc https://files.rcsb.org/download/7L10.pdb | |
| python .tutorial.py |