Correct the judgment of hydrogen bonds #1054

	name: Code tests (docker)

	on: [pull_request]

	jobs:
	code-tests-docker:
	name: Run code tests (docker)
	runs-on: "ubuntu-latest"
	defaults:
	run:
	shell: bash -l {0}

	steps:
	- name: Checkout repository
	uses: actions/checkout@v3
	# See: https://github.com/marketplace/actions/setup-miniconda
	- name: Setup miniconda
	uses: conda-incubator/setup-miniconda@v2
	with:
	auto-update-conda: true
	miniforge-variant: Mambaforge
	channels: conda-forge
	python-version: 3.8
	use-mamba: true


	# # Build cache of environment
	# - name: Cache conda environment
	# id: cache-environment
	# uses: actions/cache@v2
	# # Conda environment build step depends on two files,
	# # so we ensure that the hash key contains both their hashes.
	# with:
	# path: \|
	# /usr/share/miniconda/envs/graphein-dev/
	# key: ${{ runner.os }}-env.${{ hashFiles('environment-dev.yml') }}

	- name: Build Docker container
	# if: steps.cache-environment.outputs.cache-hit != 'true'
	run: \|
	docker-compose -f docker-compose.cpu.yml up -d --build

	- name: Install Graphein (Docker)
	run: \|
	docker exec $(docker ps -q) bash -c 'pip install -e .'

	- name: Run tests (Docker)
	run: \|
	docker exec $(docker ps -q) bash -c 'pytest .'

	- name: Run example notebooks (Docker)
	run: \|
	docker exec $(docker ps -q) bash -c 'grep -l smoke_test notebooks/*.ipynb \| pytest --nbval-lax --current-env'

	- name: Upload code coverage
	run: \|
	bash <(curl -s https://codecov.io/bash)

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