Workaround for dynamics.minimise() thread safety issue. #242
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| name: Build and test | |
| on: | |
| workflow_dispatch: | |
| push: | |
| branches: | |
| - "**" | |
| pull_request: | |
| branches: | |
| - "main" | |
| jobs: | |
| pre_job: | |
| runs-on: ubuntu-latest | |
| outputs: | |
| should_skip: ${{ steps.skip_check.outputs.should_skip }} | |
| steps: | |
| - id: skip_check | |
| uses: fkirc/skip-duplicate-actions@v5 | |
| with: | |
| concurrent_skipping: 'same_content_newer' | |
| build: | |
| needs: pre_job | |
| if: needs.pre_job.outputs.should_skip != 'true' | |
| name: build (${{ matrix.python-version }}, ${{ matrix.platform.name }}) | |
| runs-on: ${{ matrix.platform.os }} | |
| strategy: | |
| max-parallel: 9 | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.11"] | |
| platform: | |
| #- { name: "windows", os: "windows-latest", shell: "pwsh" } | |
| - { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" } | |
| - { name: "macos", os: "macos-latest", shell: "bash -l {0}" } | |
| defaults: | |
| run: | |
| shell: ${{ matrix.platform.shell }} | |
| steps: | |
| # | |
| - name: Checkout the repository (commit) | |
| uses: actions/checkout@v4 | |
| if: github.event_name != 'pull_request' | |
| # | |
| - name: Checkout the repository (PR) | |
| uses: actions/checkout@v4 | |
| with: | |
| ref: ${{ github.event.pull_request.head.sha }} | |
| if: github.event_name == 'pull_request' | |
| # | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: somd2 | |
| environment-file: environment.yaml | |
| miniforge-version: latest | |
| run-post: ${{ matrix.platform.name != 'windows' }} | |
| # | |
| - name: Install pytest | |
| run: conda install pytest | |
| # | |
| - name: Install the package | |
| run: pip install . | |
| # | |
| - name: Run the tests | |
| run: python -m pytest -svvv --color=yes tests |