Hirshfeld Automation #974
Workflow file for this run
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| # This is a basic workflow to help you get started with Actions | |
| name: ci-tests | |
| # Controls when the action will run. Triggers the workflow on push or pull request | |
| # events but only for the master branch | |
| on: | |
| push: | |
| # Only running on master in case there are direct merges | |
| branches: [ main ] | |
| #branches: [ master, ReactAims_documentation, harry_branch, cube_file_read, jack_molecules, ob ] | |
| pull_request: | |
| # Run on all pull requests when updated. | |
| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | |
| jobs: | |
| # This workflow contains a single job called "build" | |
| build: | |
| # This allows us to find the workflow in checks | |
| name: ci-test-build | |
| # The type of runner that the job will run on | |
| runs-on: ubuntu-latest | |
| # Steps represent a sequence of tasks that will be executed as part of the job | |
| steps: | |
| # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it | |
| - uses: actions/checkout@v2 | |
| # Ensure we are running Python v3.x | |
| - name: Set up Python | |
| uses: actions/setup-python@v1 | |
| with: | |
| # Issues with bdist_wheel on v3.9 | |
| #python-version: '3.x' | |
| python-version: '3.7' | |
| # Install ASE so we can run our tests | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install --upgrade ase | |
| python -m pip install --upgrade catlearn | |
| python -m pip install --upgrade ase-gpatom | |
| python -m pip install --upgrade pytest | |
| python -m pip install --upgrade pytest-cov | |
| python -m pip install torch torchvision torchaudio | |
| python -m pip install --upgrade mace-torch | |
| python -m pip install pymatgen | |
| # Setup Python environment | |
| - name: Setup Python environment | |
| run: | | |
| # This is debug, as setting the Python Path wasn't obvious. | |
| # echo $PWD | |
| # ls -lrt | |
| # env | sort | |
| # | |
| # This is depreciated. It can be over-ridden with: | |
| # echo "ACTIONS_ALLOW_UNSECURE_COMMANDS=true" >> $GITHUB_ENV | |
| # echo "::set-env name=PYTHONPATH::/home/runner/work/carmm/carmm" | |
| # | |
| # Example new implementation from: https://docs.github.com/en/free-pro-team@latest/actions/reference/workflow-commands-for-github-actions#environment-files | |
| echo "PYTHONPATH=/home/runner/work/carmm/carmm:$PYTHONPATH" >> $GITHUB_ENV | |
| # # Look for codebreaking syntax errors and highlight style errors | |
| # - name: Lint with flake8 | |
| # run: | | |
| # pip install flake8 | |
| # # stop the build if there are Python syntax errors or undefined names | |
| # flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| # flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| # Runs a set of commands using the runners shell | |
| # Updated to run on pytest so we might be able to export data | |
| - name: Run the examples | |
| run: | | |
| cd examples | |
| pytest --cov=../ --cov-report=xml *.py | |
| # Upload all the data on coverage to CodeCov | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./examples/coverage.xml | |
| flags: unittests | |