Development of STM workchain #872
Workflow file for this run
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| name: continuous-integration | |
| on: [push, pull_request] | |
| jobs: | |
| docs: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.12 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.12 | |
| - name: Cache python dependencies | |
| id: cache-pip | |
| uses: actions/cache@v4 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-docs-${{ hashFiles('**/setup.json') }} | |
| restore-keys: | | |
| pip-docs- | |
| - name: Install python dependencies | |
| run: | | |
| pip install -e .[docs] | |
| - name: Install Latex compiler | |
| run: | | |
| sudo apt-get install -y latexmk dvipng texlive-latex-recommended texlive-latex-extra texlive-fonts-recommended | |
| - name: Build documentation | |
| env: | |
| READTHEDOCS: 'True' | |
| run: | | |
| SPHINXOPTS='-nW' make -C docs html | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Cache python dependencies | |
| id: cache-pip | |
| uses: actions/cache@v4 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-pre-commit-${{ hashFiles('**/setup.json') }} | |
| restore-keys: | | |
| pip-pre-commit- | |
| - name: Set up Python 3.12 | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.12 | |
| - name: Install python dependencies | |
| run: | | |
| pip install .[pre-commit] | |
| pip freeze | |
| - name: Run pre-commit | |
| run: | | |
| pre-commit run --all-files || (git status --short; git diff ; exit 1) | |
| # pylint in pre-commit only checks for errors, here we check for refactoring potential, warnings etc. | |
| - name: Run pylint strict | |
| continue-on-error: true | |
| run: | | |
| pylint aiida_kkr/ | |
| tests: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.10", "3.11", "3.12"] | |
| aiida: [{version: 'aiida-core==2.5.2', name: '2.5.2'}] | |
| masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}] | |
| allowed-to-fail: [false] | |
| services: | |
| postgres: | |
| image: postgres:10 | |
| env: | |
| POSTGRES_DB: test_${{ matrix.backend }} | |
| 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 | |
| slurm: | |
| image: xenonmiddleware/slurm:17 | |
| ports: | |
| - 5001:22 | |
| 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 system dependencies | |
| run: | | |
| sudo apt update | |
| sudo apt install postgresql graphviz | |
| - name: Upgrade pip and setuptools | |
| # It is crucial to update `setuptools` or the installation of `pymatgen` can break | |
| run: | | |
| pip install --upgrade pip setuptools wheel | |
| pip --version | |
| - name: Install aiida-kkr | |
| run: | | |
| pip install ${{ matrix.aiida.version }} ${{ matrix.masci-tools.version }} | |
| pip install git+https://github.com/PhilippRue/aiida-test-cache.git@change_aiida-core_version | |
| pip install .[testing] | |
| pip install reentry | |
| reentry scan | |
| pip freeze | |
| - name: Migrate AiiDA workflow caches | |
| if: matrix.aiida.name != '1.6.8' | |
| run: | | |
| cd ./tests/ | |
| python migrate_exports.py | |
| - name: Fake JuKKR installation | |
| run: | | |
| cd tests/ | |
| # fake installations of the JuKKR codes | |
| # and make sure kkr.x etc is found in the PATH (even necessary for the fakes) | |
| mkdir -p jukkr | |
| cd jukkr && export PATH="$PWD:$PATH" | |
| touch kkr.x; touch voronoi.exe; touch kkrflex.exe | |
| chmod +x kkr.x voronoi.exe kkrflex.exe | |
| - name: Run pytest | |
| if: ${{ ! matrix.allowed-to-fail }} | |
| run: | | |
| cd tests/ | |
| GITHUB_SUITE=True ./run_all.sh | |
| ls | |
| ls ../ | |
| - name: Run pytest allow failure | |
| if: ${{ matrix.allowed-to-fail }} | |
| run: | | |
| cd tests/ | |
| GITHUB_SUITE=True ./run_all.sh || exit 0 | |
| - name: Archive test output artifacts | |
| uses: actions/upload-artifact@v4 | |
| if: failure() | |
| with: | |
| name: test-results-AIIDA__${{ matrix.aiida.name }}__MASCI__${{ matrix.masci-tools.name }} | |
| path: tests | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./tests/coverage.xml | |
| fail_ci_if_error: true |