added ciprofloxacin test to test accidental skipping of dihedral terms #42
Workflow file for this run
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| name: Test code | |
| on: [push] | |
| jobs: | |
| build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ["ubuntu-latest"] | |
| python-version: ["3.8", "3.9", "3.10"] | |
| defaults: # Needed for conda | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| with: | |
| lfs: true | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| activate-environment: ffevaluate | |
| environment-file: conda-environment.yml | |
| python-version: ${{ matrix.python-version }} | |
| uses-mamba: true | |
| miniforge-variant: Mambaforge | |
| channels: acellera,conda-forge,defaults | |
| - name: Install pip dependencies | |
| run: | | |
| pip install flake8 pytest | |
| - name: Lint with flake8 | |
| run: | | |
| # stop the build if there are Python syntax errors or undefined names | |
| flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| - name: Insert placeholder values | |
| run: | | |
| python ci/insert_placeholder_values.py | |
| - name: Define conda-build env vars | |
| if: startsWith(github.ref, 'refs/tags') | |
| run: | | |
| echo "BUILD_VERSION=${GITHUB_REF#refs/tags/}" >> $GITHUB_ENV | |
| echo "BUILD_NUMBER=0" >> $GITHUB_ENV | |
| - name: Build and install conda package | |
| run: | | |
| mamba install conda-build=3 boa -c conda-forge | |
| conda mambabuild --python ${{ matrix.python-version }} package/ffevaluation --no-include-recipe -c acellera -c conda-forge | |
| mamba install /usr/share/miniconda3/envs/ffevaluate/conda-bld/linux-64/ffevaluation-[0-9]*.tar.bz2 -y -q -c acellera -c conda-forge | |
| - name: Run tests and coverage | |
| run: | | |
| pip install -q codecov coverage | |
| coverage run -m unittest discover --start-directory ./ffevaluation --pattern "*.py" | |
| codecov | |
| - name: Upload to anaconda | |
| if: startsWith(github.ref, 'refs/tags') | |
| run: | | |
| mamba install anaconda-client | |
| anaconda -t ${{ secrets.ANACONDA_TOKEN }} upload /usr/share/miniconda3/envs/ffevaluate/conda-bld/linux-64/ffevaluation-[0-9]*.tar.bz2 -u acellera |