Zihenglu/add batch to singlepoint calc #196
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| name: Build and Test with Mamba | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| jobs: | |
| build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| python-version: ['3.9', '3.10', '3.11', '3.12'] | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v3 | |
| - name: Update environment.yaml with Python ${{ matrix.python-version }} | |
| run: | | |
| sed -i.bak "s/- python=3.9/- python=${{ matrix.python-version }}/" environment.yaml | |
| cat environment.yaml | |
| - name: Set up Micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: 'latest' | |
| environment-file: environment.yaml | |
| init-shell: >- | |
| bash | |
| cache-environment: true | |
| post-cleanup: 'all' | |
| - name: Install dependencies | |
| shell: bash -l {0} | |
| run: | | |
| uv pip install . | |
| - name: Cache build artifacts | |
| uses: actions/cache@v3 | |
| with: | |
| path: | | |
| ~/.cache/pip | |
| .micromamba/envs/mattersim | |
| key: ${{ runner.os }}-build-${{ matrix.python-version }}-${{ hashFiles('**/environment.yaml') }} | |
| restore-keys: | | |
| ${{ runner.os }}-build-${{ matrix.python-version }}- | |
| test: | |
| needs: build | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| python-version: ['3.9', '3.10', '3.11', '3.12'] | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v3 | |
| - name: Update environment.yaml with Python ${{ matrix.python-version }} | |
| run: | | |
| sed -i.bak "s/- python=3.9/- python=${{ matrix.python-version }}/" environment.yaml | |
| cat environment.yaml | |
| - name: Restore build artifacts | |
| uses: actions/cache@v3 | |
| with: | |
| path: | | |
| ~/.cache/pip | |
| .micromamba/envs/mattersim | |
| key: ${{ runner.os }}-build-${{ matrix.python-version }}-${{ hashFiles('**/environment.yaml') }} | |
| restore-keys: | | |
| ${{ runner.os }}-build-${{ matrix.python-version }}- | |
| - name: Set up Micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: 'latest' | |
| environment-file: environment.yaml | |
| init-shell: >- | |
| bash | |
| cache-environment: true | |
| post-cleanup: 'all' | |
| - name: Install test dependencies | |
| shell: bash -l {0} | |
| run: | | |
| uv pip install ".[dev]" | |
| - name: Run tests | |
| shell: bash -l {0} | |
| run: | | |
| pytest -s tests |