Add implemention of CalcJobImporter for pw.x calculations
#2243
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |