Add density cutoff option to fix FDBM for all-electron densities. #848
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--- | |
name: continuous-integration | |
on: [push, pull_request] | |
jobs: | |
test-package: | |
runs-on: ubuntu-latest | |
strategy: | |
matrix: | |
python-version: ['3.8', '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: ${{ matrix.python-version }} | |
- name: Install package and its dependencies | |
run: | | |
pip install -e .[dev,opencl] | |
pip install pocl-binary-distribution | |
- name: Run pytest | |
run: PPAFM_RECOMPILE=1 pytest tests examples -v --cov --cov-report json | |
- name: Upload coverage report | |
uses: codecov/codecov-action@v3 | |
with: | |
flags: python-${{ 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 |