Added compute doc, adding other operations docs (e.g. backups) #677

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

	concurrency:
	group: "${{ github.workflow }}-${{ github.ref }}"
	cancel-in-progress: true

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

	jobs:
	tests:
	runs-on: ${{ matrix.OS }}-latest
	name: "tests"
	strategy:
	fail-fast: false
	matrix:
	os: ['ubuntu']
	python-version:
	- "3.9"
	- "3.10"
	- "3.11"
	env:
	OE_LICENSE: ${{ github.workspace }}/oe_license.txt

	steps:
	- uses: actions/checkout@v2

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

	- name: Decrypt OpenEye license
	if: ${{ !github.event.pull_request.head.repo.fork }}
	env:
	OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
	run: \|
	echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
	python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'"

	- name: "Install"
	run: python -m pip install --no-deps -e .

	- name: "Environment Information"
	run: \|
	mamba info -a
	mamba list

	- name: "Run tests"
	run: \|
	pytest -v --cov=alchemiscale --cov-report=xml alchemiscale/tests

	- name: codecov
	if: ${{ github.repository == 'openforcefield/alchemiscale'
	&& github.event != 'schedule' }}
	uses: codecov/codecov-action@v2
	with:
	file: coverage.xml
	fail_ci_if_error: False
	verbose: True

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