Add density cutoff option to fix FDBM for all-electron densities. #840

	---
	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

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