Add OpenMM module #1739
Workflow file for this run
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| name: tests | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| branches: [main] | |
| env: | |
| CNS_EXEC: ${{ github.workspace }}/bin/cns | |
| PYTHONPATH: ${{ github.workspace }}/src | |
| jobs: | |
| unit: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: [3.9] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| with: | |
| submodules: recursive | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install system dependencies | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install openmpi-bin libopenmpi3 libopenmpi-dev | |
| - name: install dependencies | |
| run: | | |
| python -m pip install pip==23.1.2 setuptools==67.7.2 wheel==0.40.0 | |
| pip install virtualenv==20.23.0 tox==4.5.1.1 | |
| - name: install HADDOCK | |
| run: | | |
| pwd | |
| ls -lsa | |
| mkdir bin | |
| touch bin/cns | |
| cd src/fcc/src | |
| chmod u+x Makefile | |
| ./Makefile 2>%1 >/dev/null || true | |
| cd - | |
| cd src/fast-rmsdmatrix/src | |
| chmod u+x Makefile | |
| make fast-rmsdmatrix | |
| cd - | |
| - name: types | |
| run: tox -e types | |
| - name: unit tests | |
| run: tox -e test | |
| - uses: codacy/codacy-coverage-reporter-action@v1 | |
| if: ${{ github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name == github.repository }} | |
| with: | |
| project-token: ${{ secrets.CODACY_PROJECT_TOKEN }} | |
| coverage-reports: ./coverage.xml | |
| integration: | |
| needs: unit | |
| runs-on: ubuntu-latest | |
| if: ${{ github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name == github.repository }} | |
| strategy: | |
| matrix: | |
| python-version: [3.9] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| with: | |
| submodules: recursive | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install system dependencies | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install openmpi-bin libopenmpi3 libopenmpi-dev | |
| - name: install dependencies | |
| run: | | |
| python -m pip install pip==23.1.2 setuptools==67.7.2 wheel==0.40.0 | |
| pip install virtualenv==20.23.0 tox==4.5.1.1 | |
| - name: install HADDOCK | |
| run: | | |
| pwd | |
| ls -lsa | |
| mkdir bin | |
| touch bin/cns | |
| cd src/fcc/src | |
| chmod u+x Makefile | |
| ./Makefile 2>%1 >/dev/null || true | |
| cd - | |
| cd src/fast-rmsdmatrix/src | |
| chmod u+x Makefile | |
| make fast-rmsdmatrix | |
| cd - | |
| - name: install integration dependencies | |
| run: | | |
| curl ${{ secrets.CNS_LINK }} -o $CNS_EXEC -s | |
| chmod +x $CNS_EXEC | |
| - name: run integration tests | |
| run: tox -e integration |