[WIP] Using the robust solver for pyMBAR - avoiding convergence Failu… #2054
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "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 * * *" | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -leo pipefail {0} | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }}, py-${{ matrix.python-version }}, OpenMM-${{ matrix.openmm }}, pymbar-${{ matrix.pymbar-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.10", "3.11", "3.12"] | |
| openmm: ["8.0", "8.1.1", "8.1.2"] | |
| os: [macOS-latest, ubuntu-latest, macOS-12] | |
| pymbar-version: ["4"] | |
| include: | |
| # Test newest python, openmm, and pymbar we support on windows | |
| - openmm: "8.0" | |
| python-version: "3.10" | |
| os: windows-latest | |
| pymbar-version: "4" | |
| # Have one job test pymbar 3 support | |
| - openmm: "8.0" | |
| python-version: "3.10" | |
| os: ubuntu-latest | |
| pymbar-version: "3" | |
| exclude: | |
| # no py312 builds of openmm 8.0 | |
| - openmm: "8.0" | |
| python-version: "3.12" | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Additional info about the build | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Setup micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: '2.0.0-0' | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| environment-name: openmmtools-test | |
| create-args: >- | |
| python==${{ matrix.python-version }} | |
| openmm==${{ matrix.openmm }} | |
| pymbar==${{ matrix.pymbar-version }}.* | |
| condarc: | | |
| channels: | |
| - conda-forge | |
| - jaimergp/label/unsupported-cudatoolkit-shim | |
| - name: Install package | |
| run: | | |
| python -m pip install -e . --no-deps | |
| micromamba list | |
| micromamba info | |
| - name: Run tests | |
| run: | | |
| pytest -n logical -v --cov=openmmtools --cov-report=xml --cov-report=term --color=yes openmmtools/tests/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-openmm-${{ matrix.openmm }}-pymbar-${{ matrix.pymbar-version }} | |
| token: ${{ secrets.CODECOV_TOKEN }} |