👌 PwBaseWorkChain: Improve handling of SCF convergence issues
#2356
Workflow file for this run
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| name: ci | |
| on: [push, pull_request] | |
| jobs: | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Cache Python dependencies | |
| uses: actions/cache@v1 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-pre-commit-${{ hashFiles('**/setup.json') }} | |
| restore-keys: | |
| pip-pre-commit- | |
| - name: Set up Python | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: '3.8' | |
| - name: Install Python dependencies | |
| run: pip install -e .[pre-commit,tests] | |
| - name: Run pre-commit | |
| run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 ) | |
| tests: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.8', '3.9', '3.10', '3.11'] | |
| services: | |
| postgres: | |
| image: postgres:12 | |
| rabbitmq: | |
| image: rabbitmq:latest | |
| ports: | |
| - 5672:5672 | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Cache Python dependencies | |
| uses: actions/cache@v1 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }} | |
| restore-keys: | |
| pip-${{ matrix.python-version }}-tests | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install Python dependencies | |
| run: pip install -e .[tests] | |
| - name: Run pytest | |
| env: | |
| AIIDA_WARN_v3: 1 | |
| run: pytest -sv tests | |
| integration: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.10'] | |
| services: | |
| postgres: | |
| image: postgres:12 | |
| env: | |
| POSTGRES_HOST: 127.0.0.1 | |
| POSTGRES_USER: postgres | |
| POSTGRES_PASSWORD: postgres | |
| POSTGRES_DB: postgres | |
| ports: | |
| - 5432:5432 | |
| rabbitmq: | |
| image: rabbitmq:latest | |
| ports: | |
| - 5672:5672 | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Cache Python dependencies | |
| uses: actions/cache@v1 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }} | |
| restore-keys: | |
| pip-${{ matrix.python-version }}-tests | |
| - 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 update && sudo apt install --no-install-recommends libfftw3-dev quantum-espresso | |
| - name: Install Python dependencies | |
| run: pip install -e . | |
| - name: Create AiiDA profile | |
| run: verdi setup -n --config .github/config/profile.yaml | |
| - name: Setup localhost | |
| run: verdi computer setup -n --config .github/config/localhost-setup.yaml | |
| - name: Configure localhost | |
| run: verdi computer configure core.local localhost -n --config .github/config/localhost-config.yaml | |
| - name: Setup `pw.x` | |
| run: verdi code create core.code.installed -n --config .github/config/code-pw.yaml --filepath-executable $(which pw.x) | |
| - name: Setup `ph.x` | |
| run: verdi code create core.code.installed -n --config .github/config/code-ph.yaml --filepath-executable $(which ph.x) | |
| - name: Setup SSSP | |
| run: aiida-pseudo install sssp -v 1.2 -x PBEsol -p efficiency | |
| - name: Run test script | |
| run: python .github/scripts/run_documentation_scripts.py |