added option to train AtomRef in trainer #255

	name: Tests

	on:
	push:
	branches: [main]
	pull_request:
	branches: [main]
	release:
	types: [published]
	workflow_dispatch:
	inputs:
	task:
	type: choice
	options: [tests, release]
	default: tests
	description: Only run tests or release a new version to PyPI after tests pass.

	jobs:
	tests:
	strategy:
	fail-fast: true
	matrix:
	os: [ubuntu-latest, macos-latest, windows-latest]
	runs-on: ${{ matrix.os }}

	steps:
	- name: Check out repo
	uses: actions/checkout@v3

	- name: Set up Python
	uses: actions/setup-python@v4
	with:
	python-version: 3.8
	cache: pip
	cache-dependency-path: pyproject.toml

	- name: Install dependencies
	run: \|
	pip install cython
	python setup.py build_ext --inplace
	pip install -e .[test]

	- name: Run Tests
	run: pytest --capture=no --cov --cov-report=xml .

	- name: Codacy coverage reporter
	if: matrix.os == 'ubuntu-latest' && github.repository == github.event.pull_request.head.repo.full_name
	uses: codacy/codacy-coverage-reporter-action@v1
	with:
	project-token: ${{ secrets.CODACY_PROJECT_TOKEN }}
	coverage-reports: coverage.xml

	release:
	runs-on: ubuntu-latest
	needs: tests
	if: github.event_name == 'release' \|\| (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
	permissions:
	# For PyPI trusted publishing
	id-token: write
	steps:
	- name: Check out repo
	uses: actions/checkout@v3

	- name: Build dist
	run: \|
	pip install build
	python -m build

	- name: Publish to PyPi
	uses: pypa/gh-action-pypi-publish@release/v1
	with:
	skip-existing: true
	verbose: true

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