Merge pull request #136 from JuDFTteam/fix_rotations #605
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: continuous-integration | |
| on: [push, pull_request] | |
| jobs: | |
| docs: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python 3.8 | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.8 | |
| - name: Cache python dependencies | |
| id: cache-pip | |
| uses: actions/cache@v3 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-docs-${{ hashFiles('**/setup.json') }} | |
| restore-keys: | | |
| pip-docs- | |
| - name: Install python dependencies | |
| run: | | |
| pip install -e .[docs] | |
| - name: Install Latex compiler | |
| run: | | |
| sudo apt-get install -y latexmk dvipng texlive-latex-recommended texlive-latex-extra texlive-fonts-recommended | |
| - name: Build documentation | |
| env: | |
| READTHEDOCS: 'True' | |
| run: | | |
| SPHINXOPTS='-nW' make -C docs html | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Cache python dependencies | |
| id: cache-pip | |
| uses: actions/cache@v3 | |
| with: | |
| path: ~/.cache/pip | |
| key: pip-pre-commit-${{ hashFiles('**/setup.json') }} | |
| restore-keys: | | |
| pip-pre-commit- | |
| - name: Set up Python 3.8 | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.8 | |
| - 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: ["3.8", "3.9", "3.10"] | |
| aiida: [{version: 'aiida-core==2.1.2', name: '2.1.2'}] | |
| 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@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| 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 }} ${{ matrix.masci-tools.version }} | |
| pip install git+https://github.com/JuDFTteam/aiida-testing.git@4ddb0e48a8a720e8fca5f8d09576c5aff8c36dbf | |
| pip install .[testing] | |
| pip install reentry | |
| reentry scan | |
| pip freeze | |
| - name: Migrate AiiDA workflow caches | |
| if: matrix.aiida.name != '1.6.8' | |
| run: | | |
| cd ./tests/ | |
| python migrate_exports.py | |
| - name: Fake JuKKR installation | |
| run: | | |
| cd tests/ | |
| # fake installations of the JuKKR codes | |
| # and make sure kkr.x etc is found in the PATH (even necessary for the fakes) | |
| mkdir -p jukkr | |
| cd jukkr && export PATH="$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: ${{ matrix.allowed-to-fail }} | |
| run: | | |
| cd tests/ | |
| GITHUB_SUITE=True ./run_all.sh || exit 0 | |
| - name: Archive test output artifacts | |
| uses: actions/upload-artifact@v3 | |
| if: failure() | |
| with: | |
| name: test-results-AIIDA__${{ matrix.aiida.name }}__MASCI__${{ matrix.masci-tools.name }} | |
| path: tests | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./tests/coverage.xml | |
| fail_ci_if_error: true |