updating references - readme and paper_figure #729
Workflow file for this run
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| --- | |
| name: continuous-integration | |
| on: [push, pull_request] | |
| jobs: | |
| test-package: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.7', '3.9', '3.10', '3.11', '3.12'] | |
| steps: | |
| - name: Check out repository | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install package and its dependencies | |
| run: | | |
| pip install -e .[dev,opencl] | |
| pip install pocl-binary-distribution | |
| - name: Run pytest | |
| # run: PPAFM_RECOMPILE=1 pytest tests examples -v --cov --cov-report json # Re-enable this when #232 is resolved | |
| run: PPAFM_RECOMPILE=1 pytest tests examples/PTCDA_Hartree_dz2 -v --cov --cov-report json | |
| - name: Upload coverage report | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| flags: python-${{ matrix.python-version }} | |
| - name: Save test images | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: test-images | |
| path: ./*.png | |
| test-docker: | |
| name: Test docker image on ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest] # Further: test docker builds on different OS | |
| steps: | |
| - name: Check out repository | |
| uses: actions/checkout@v2 | |
| - name: Build a Docker image | |
| run: docker build -t ppafm:latest . | |
| - name: Execute the container. | |
| run: | | |
| cd examples/PTCDA_single/ | |
| docker run --rm -v ${PWD}:/exec ppafm:latest ppafm-generate-ljff -i PTCDA.xyz | |
| docker run --rm -v ${PWD}:/exec ppafm:latest ppafm-generate-elff-point-charges -i PTCDA.xyz --tip s | |
| docker run --rm -v ${PWD}:/exec ppafm:latest ppafm-relaxed-scan -k 0.5 -q -0.10 | |
| docker run --rm -v ${PWD}:/exec ppafm:latest ppafm-plot-results -k 0.5 -q -0.10 --arange 0.5 2.0 2 --df |