Add generic high throughput calculations #447
Workflow file for this run
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| name: ci | |
| on: [push, pull_request] | |
| jobs: | |
| tests: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| strategy: | |
| matrix: | |
| python-version: ['3.9','3.10','3.11','3.12'] | |
| aiida-version: ['stable'] | |
| services: | |
| postgres: | |
| image: postgres:10 | |
| env: | |
| POSTGRES_DB: test_aiida | |
| POSTGRES_PASSWORD: '' | |
| POSTGRES_HOST_AUTH_METHOD: trust | |
| options: >- | |
| --health-cmd pg_isready | |
| --health-interval 10s | |
| --health-timeout 5s | |
| --health-retries 5 | |
| ports: | |
| - 5432:5432 | |
| rabbitmq: | |
| image: rabbitmq:latest | |
| ports: | |
| - 5672:5672 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install poetry | |
| run: pipx install poetry | |
| - name: Install python dependencies | |
| run: | | |
| poetry env use ${{ matrix.python-version }} | |
| poetry install --with dev | |
| - name: Run test suite | |
| env: | |
| # show timings of test | |
| PYTEST_ADDOPTS: "--durations=0" | |
| run: poetry run pytest --cov aiida_mlip --cov-append . | |
| - name: Report coverage to Coveralls | |
| uses: coverallsapp/github-action@v2 | |
| with: | |
| parallel: true | |
| flag-name: run-${{ matrix.python-version }} | |
| file: coverage.xml | |
| base-path: aiida_mlip | |
| coverage: | |
| needs: tests | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Close parallel build | |
| uses: coverallsapp/github-action@v2 | |
| with: | |
| parallel-finished: true | |
| docs: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 15 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.11' | |
| - name: Install poetry | |
| run: pipx install poetry | |
| - name: Install python dependencies | |
| run: | | |
| poetry env use 3.11 | |
| poetry install --with docs | |
| - name: Build docs | |
| run: cd docs && poetry run make | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 15 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.11' | |
| - name: Install poetry | |
| run: pipx install poetry | |
| - name: Install python dependencies | |
| run: | | |
| poetry env use 3.11 | |
| poetry install --with pre-commit,docs,dev | |
| - name: Run pre-commit | |
| run: | | |
| poetry run pre-commit install | |
| poetry run pre-commit run --all-files || ( git status --short ; git diff ; exit 1 ) |