Branch to update to new dgl version #1777

	name: CI

	on:
	pull_request:
	branches:
	- main
	push:
	branches:
	- main

	schedule:
	# Nightly tests run on master by default:
	# Scheduled workflows run on the latest commit on the default or base branch.
	# (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
	- cron: "0 0 * * *"

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

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

	jobs:
	test:
	name: ${{ matrix.os }}, Python ${{ matrix.python-version }}
	runs-on: ${{ matrix.os }}-latest
	strategy:
	fail-fast: false
	matrix:
	os: ['ubuntu']
	python-version:
	- "3.10"
	- "3.9"

	env:
	OPENMM: ${{ matrix.cfg.openmm }}
	OE_LICENSE: ${{ github.workspace }}/oe_license.txt

	steps:
	- uses: actions/checkout@v3
	- uses: mamba-org/setup-micromamba@v1
	with:
	environment-file: devtools/conda-envs/espaloma.yaml
	cache-environment: true
	cache-downloads: true
	create-args: >-
	python=${{ matrix.python-version }}

	- name: Additional info about the build
	shell: bash
	run: \|
	uname -a
	df -h
	ulimit -a

	- name: Environment Information
	run: \|
	micromamba info
	micromamba list
	micromamba --version

	- name: Install package
	run: \|
	python -m pip install --no-deps -e .

	- name: Run tests
	run: \|
	pytest -v --cov=espaloma --cov-report=xml --color=yes espaloma/

	- name: CodeCov
	uses: codecov/codecov-action@v3
	if: ${{ github.repository == 'choderalab/espaloma'
	&& github.event_name == 'pull_request' }}
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	file: ./coverage.xml
	flags: unittests
	yml: ./.codecov.yml
	fail_ci_if_error: False
	verbose: True

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