tests #1408

	name: tests

	on:
	push:
	branches:
	- "main"
	pull_request:
	branches:
	- "main"
	schedule:
	- cron: "0 0 * * *"

	jobs:
	test:
	name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, ${{ matrix.toolkits }}

	runs-on: ${{ matrix.os }}

	strategy:
	fail-fast: false
	matrix:
	os: ["ubuntu-latest"]
	python-version: ["3.9", "3.10"]
	toolkits: ["rdkit_and_openeye", "rdkit"]

	env:
	OE_LICENSE: ${{ github.workspace }}/oe_license.txt

	steps:
	- uses: actions/checkout@v3

	- name: Setup Conda Environment
	uses: mamba-org/setup-micromamba@v1
	with:
	environment-file: devtools/conda-envs/test_env_${{ matrix.toolkits }}.yaml
	channel-priority: "flexible"
	extra-specs: \|
	python=${{ matrix.python-version }}

	- name: License OpenEye
	if: ${{ matrix.toolkits != 'rdkit' }}
	shell: bash -l {0}
	run: \|

	echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE}
	python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()"

	env:
	SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }}

	- name: Install Package
	shell: bash -l {0}
	run: \|
	python -m pip install -e .

	- name: Conda Environment Information
	shell: bash -l {0}
	run: \|
	conda info
	conda list

	- name: Run Tests
	shell: bash -l {0}
	run: \|
	pytest -v --cov=openff openff/recharge/tests/ --cov-report=xml

	- name: CodeCov
	uses: codecov/codecov-action@v3
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	file: ./coverage.xml
	fail_ci_if_error: true

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