Implementation of eRMSD (AA), eRMSD (CG) and RMSD (Kabsch) [all unwe… #1

	name: CI to build Docker container automatically

	# Controls when the workflow will run
	on:
	# Triggers the workflow on push events but only for the docker branch
	push:
	branches: [main]

	# Allows you to run this workflow manually from the Actions tab
	workflow_dispatch:
	workflow_call:

	jobs:
	build:
	runs-on: ubuntu-latest
	steps:
	- name: Check Out Repo
	uses: actions/checkout@v3

	- name: Login to Docker Hub
	uses: docker/login-action@v2
	with:
	username: ${{ secrets.DOCKER_HUB_USERNAME }}
	password: ${{ secrets.DOCKER_HUB_ACCESS_TOKEN }}

	- name: Set up Docker Buildx
	id: buildx
	uses: docker/setup-buildx-action@v2

	- name: Build and push
	id: docker_build
	uses: docker/build-push-action@v3
	with:
	context: ./
	file: ./Dockerfile
	push: true
	tags: ${{ secrets.DOCKER_HUB_USERNAME }}/pysages:latest

	- name: Image digest
	run: echo ${{ steps.docker_build.outputs.digest }}

Provide feedback