max_posterior fix for single ligand #196
Workflow file for this run
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| name: CI | |
| on: | |
| # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming | |
| # Existing codes likely still have "master" as the primary branch | |
| # Both are tracked here to keep legacy and new codes working | |
| push: | |
| branches: | |
| - "master" | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "master" | |
| - "main" | |
| # schedule: | |
| # # Nightly tests run on master by default: | |
| # # Scheduled workflows run on the latest commit on the default or base branch. | |
| # # (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) | |
| # - cron: "0 0 * * *" | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.config.os }}, Python ${{ matrix.config.python-version }} | |
| runs-on: ${{ matrix.config.os }} | |
| strategy: | |
| matrix: | |
| config: | |
| - { | |
| os: ubuntu-latest, | |
| # os: [macOS-latest, ubuntu-latest, windows-latest] | |
| python-version: '3.10', | |
| cc: "gcc", cxx: "g++", | |
| # python-version: [3.7, 3.8, 3.9] | |
| } | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Install OpenMM | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.config.python-version }} | |
| activate-environment: opencombind-dev | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| - name: Testing Dependencies | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install -U pytest pytest-cov codecov | |
| - name: Install package | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install . | |
| - name: Run tests | |
| shell: bash -l {0} | |
| run: | | |
| pytest -v --cov=open_combind --cov-report=xml --color=yes open_combind/tests/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v2 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| verbose: true | |
| name: codecov-${{ matrix.config.os }}-py${{ matrix.config.python-version }} | |
| - name: Upload CodeCov | |
| run: curl -Os https://uploader.codecov.io/latest/linux/codecov && chmod +x codecov && ./codecov |