Test

Merge pull request #50 from xchem/m2ms-2076 #8

	---
	name: Test

	# Actions that take place after every commit
	# Here every commit is built, tagged as 'latest' and tested.
	#
	# Actions also run on a schedule - the the container is built, tested
	# and pushed (if the relevant secrets are set) based on
	# a defined schedule.

	on:
	push:
	branches:
	- '*'
	tags-ignore:
	- '**'
	schedule:
	# Build every Sunday (0) at 4:45pm
	- cron: '45 16 * * 0'

	jobs:
	source:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version:
	- "3.10"
	- "3.11"
	steps:
	- name: Checkout
	uses: actions/checkout@v6
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v6
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install requirements
	run: \|
	pip install -r build-requirements.txt
	pip install -e .
	pip install rdkit==2023.3.2
	- name: Lint
	run: pre-commit run --all-files
	- name: Test
	run: python -m unittest

	image:
	runs-on: ubuntu-latest
	needs:
	- source
	steps:
	- name: Checkout
	uses: actions/checkout@v6
	- name: Build
	uses: docker/build-push-action@v6
	with:
	context: .
	tags: xchem/frag:latest
	- name: Test
	run: docker run xchem/frag:latest /bin/sh -c "cd /usr/local/frag && python -m unittest"

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