Tests

fixing tests once more #223

	name: Tests

	on: [push, pull_request]

	jobs:
	test:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version: ['3.9', '3.10', '3.11']
	install-type: [core, all]
	env:
	CLIENT_ID: ${{ secrets.CLIENT_ID }}
	CLIENT_SECRET: ${{ secrets.CLIENT_SECRET }}
	steps:
	- uses: actions/checkout@v2

	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v2
	with:
	python-version: ${{ matrix.python-version }}

	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	# Install base package
	if [ "${{ matrix.install-type }}" = "core" ]; then
	pip install -e .
	else
	pip install -e .[all]
	fi
	# Install test dependencies
	pip install -r requirements-dev.txt
	pip install -r test-requirements.txt
	# Install optional dependencies for testing
	pip install rdkit pandas numpy h5py

	- name: Run tests with coverage
	run: \|
	if [ "${{ matrix.install-type }}" = "core" ]; then
	# Skip tests that require optional dependencies
	pytest --cov=foundry --cov-report=xml --cov-report=term-missing \
	--ignore=tests/test_molecular.py \
	--ignore=tests/test_ml_frameworks.py \
	--ignore=tests/test_loaders_specialized.py
	else
	pytest --cov=foundry --cov-report=xml --cov-report=term-missing
	fi

	- name: Upload coverage to Codecov
	uses: codecov/codecov-action@v3
	with:
	file: ./coverage.xml
	fail_ci_if_error: true

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