Merge pull request #187 from openforcefield/v2-api #1361

	name: CI

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

	defaults:
	run:
	shell: bash -l {0}

	jobs:
	test:

	name: ${{ matrix.os }} python=${{ matrix.python-version }} OE=${{ matrix.openeye }}
	runs-on: ${{ matrix.os }}

	strategy:
	matrix:
	os: [ubuntu-latest, macos-latest]
	python-version: ["3.10", "3.11", "3.12"]
	openeye: [false, true]

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

	steps:
	- uses: actions/checkout@v4

	- name: Set up conda environment
	uses: mamba-org/setup-micromamba@v1
	with:
	micromamba-version: '1.5.10-0'
	micromamba-binary-path: ~/.local/bin/micromamba
	environment-file: devtools/conda-envs/test_env.yaml
	create-args: >-
	python=${{ matrix.python-version }}

	- name: Install OpenEye
	if: matrix.openeye
	run: \|
	micromamba install --yes -c openeye openeye-toolkits
	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
	run: \|
	python -m pip install -e .

	- name: Run unit tests
	run: \|
	pytest -v --cov=openff --cov-report=xml --color=yes openff/fragmenter/_tests/ -nlogical

	- name: Run slow tests
	run: \|
	pytest -v --cov=openff --cov-report=xml --color=yes openff/fragmenter/_tests/ -nlogical \
	-m "fragmenter_slow"

	- name: CodeCov
	uses: codecov/codecov-action@v4
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	file: ./coverage.xml
	flags: unittests
	name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}

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