update test #42
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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: | |
| branches: [ "main" ] | |
| jobs: | |
| build_ubuntu: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] #windows-latest (vina is not available for windows in conda-forge),m think about use bioconda autodock-vina | |
| python-version: [3.9, '3.10'] # 3.8, | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - 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 from conda | |
| run: | | |
| conda install -y -c conda-forge openmm openff-toolkit openmmforcefields | |
| conda install -c conda-forge -c dglteam "espaloma=0.3.1" "dgl<1" | |
| - name: Install pip dependencies and toff on test mode | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install flake8 | |
| pip install -e .[test] | |
| python -m pip install pytest-cov | |
| - name: Lint with flake8 | |
| run: | | |
| # stop the build if there are Python syntax errors or undefined names | |
| flake8 toff --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| flake8 toff --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| echo after "Lint with flake8" My python version is actually: $(python --version). | |
| - name: Test with pytest | |
| run: | | |
| pytest --cov toff | |
| - name: Upload coverage reports to Codecov with GitHub Action | |
| uses: codecov/codecov-action@v3 | |
| build_macOS: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-latest] #windows-latest (vina is not available for windows in conda-forge),m think about use bioconda autodock-vina | |
| python-version: [3.9] # 3.8, | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - 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 from conda | |
| run: | | |
| conda install -y -c conda-forge openmm openff-toolkit openmmforcefields | |
| conda install -c conda-forge -c dglteam "espaloma=0.3.1" "dgl<1" | |
| - name: Install pip dependencies and toff on test mode | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install flake8 | |
| pip install -e .[test] | |
| python -m pip install pytest-cov | |
| - name: Lint with flake8 | |
| run: | | |
| # stop the build if there are Python syntax errors or undefined names | |
| flake8 toff --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| flake8 toff --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| echo after "Lint with flake8" My python version is actually: $(python --version). | |
| - name: Test with pytest | |
| run: | | |
| pytest --cov toff |