Added support for --molden and --json output specifications in xtb #39

	name: CD

	on:
	push:
	tags: [ v* ]

	jobs:
	release:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v2
	- name: Set up Python 3.9
	uses: actions/setup-python@v2
	with:
	python-version: 3.9
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install -r requirements.txt
	- name: Build package
	run: \|
	pip install setuptools wheel twine build
	python setup.py sdist bdist_wheel
	- name: Publish to PyPI
	if: github.repository == 'cyllab/ccinput'
	uses: pypa/gh-action-pypi-publish@master
	with:
	password: ${{ secrets.PYPI_TOKEN }}
	- uses: "marvinpinto/action-automatic-releases@latest"
	name: Create Github release
	with:
	repo_token: "${{ secrets.GITHUB_TOKEN }}"
	prerelease: false

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