CI #369

	name: "CI"
	on:
	pull_request:
	branches:
	- main
	push:
	branches:
	- main
	schedule:
	# At 07:00 UTC on Monday and Thursday.
	- cron: "0 7 * * 1,4"

	concurrency:
	# Cancel out any previous workflows within the same PR
	group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}"
	cancel-in-progress: True

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

	jobs:
	tests:
	if: "github.repository == 'openforcefield/protein-ligand-benchmark'"
	runs-on: ${{ matrix.OS }}-latest
	name: "tests"
	strategy:
	fail-fast: False
	matrix:
	os: ['ubuntu', 'macos']
	python-versions: [3.8, 3.9]

	steps:
	- uses: actions/checkout@v3

	- uses: conda-incubator/setup-miniconda@v2
	with:
	auto-update-conda: True
	use-mamba: True
	python-version: ${{ matrix.python-version }}
	miniforge-variant: Mambaforge
	environment-file: environment.yml
	activate-environment: plbenchmark

	- name: "install"
	run: python setup.py develop --no-deps

	- name: "test imports"
	run: \|
	python -Ic "import plbenchmark"

	- name: "environment information"
	run: \|
	mamba info -a
	mamba list

	- name: "run tests"
	run: \|
	pytest -v --nbval-lax --cov=plbenchmark --cov-report=xml plbenchmark/tests/ examples/ docs/examples/

	- name: "codecov"
	if: "github.event != 'schedule'"
	uses: codecov/codecov-action@v2
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	file: coverage.xml
	fail_ci_if_error: True
	verbose: True

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