Docs: Add Uni-Dock logo #100
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: Uni-Dock Tools CI/CD | |
| on: | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| branches: [ main ] | |
| jobs: | |
| flake8: | |
| continue-on-error: true | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ["3.9"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install flake8 | |
| - name: Run flake8 formating | |
| run: | | |
| flake8 unidock_tools/unidock_tools --exit-zero | |
| pylint: | |
| continue-on-error: true | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ["3.9"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install pylint | |
| - name: Run pylint formating | |
| run: | | |
| pylint unidock_tools/unidock_tools --exit-zero | |
| mypy: | |
| continue-on-error: true | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ["3.9"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install mypy | |
| - name: Run mypy check | |
| id: mypy_check | |
| run: | | |
| mypy unidock_tools/unidock_tools --ignore-missing-imports | |
| ut: | |
| if: ${{ always() }} | |
| needs: [flake8, pylint] | |
| runs-on: nvidia | |
| strategy: | |
| matrix: | |
| python-version: ["3.9"] | |
| container: | |
| image: docker.io/dptechnology/unidock:latest | |
| options: --gpus all | |
| steps: | |
| - name: checkout repo | |
| uses: actions/checkout@v3 | |
| - name: Setup conda | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| miniconda-version: "latest" | |
| python-version: ${{ matrix.python-version }} | |
| - name: install dependency | |
| run: | | |
| conda create -n mgltools mgltools -c bioconda -y | |
| conda install -n test -c conda-forge -y openbabel | |
| conda run -n test pip install --upgrade pip | |
| conda run -n test pip install pytest | |
| - name: install package | |
| working-directory: ./unidock_tools | |
| run: | | |
| export PATH=/__w/Uni-Dock/Uni-Dock/3/envs/test/bin:$PATH | |
| python setup.py install | |
| - name: perform unit-test | |
| run: | | |
| export PATH=/__w/Uni-Dock/Uni-Dock/3/envs/test/bin:$PATH | |
| pytest unidock_tools/tests/ut -v |