Resolves bugs in writing cif file and parity similarity calculation (… #10

	# This workflow will upload a Python Package using Twine when a release is created
	# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries

	# This workflow uses actions that are not certified by GitHub.
	# They are provided by a third-party and are governed by
	# separate terms of service, privacy policy, and support
	# documentation.

	name: Upload Python Package

	on:
	push:
	tags:
	- "*"

	permissions:
	contents: read

	jobs:
	deploy:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v3
	- name: Set up Python
	uses: actions/setup-python@v3
	with:
	python-version: "3.10"
	- name: Install poetry
	uses: abatilo/actions-poetry@v2
	- name: Define a cache for the virtual environment based on the dependencies lock file
	uses: actions/cache@v3
	with:
	path: ./.venv
	key: venv-${{ hashFiles('poetry.lock') }}
	- name: Install the package with doc dependencies
	run: poetry install --without docs,tests
	- name: Build package
	run: poetry build
	- name: Publish package
	uses: pypa/gh-action-pypi-publish@release/v1
	with:
	user: ${{ secrets.PYPI_USERNAME }}
	password: ${{ secrets.PYPI_PASSWORD }}

Provide feedback