Developer Guide

Welcome to the developer’s guide to AiiDAlab applications for the ALC.

AiiDAlab is a web based graphical user interface (GUI) for the popular scientific workflow management software package AiiDA. It presents a step-by-step approach to defining complex workflows utilising the relevant AiiDA plugins for the core computation. It is based on the appmode plugin for jupyter notebooks, enabling complex UI elements to be hosted within a web hosted jupyter notebook environment. This abstracts away many of the more challenging concepts of the AiiDA workflow itself whilst providing user friendly UI controls to interact with the provided plugins.

This document aims to provide all the information required to develop AiiDA/AiiDAlab applications for use with ALC/STFC software projects. It includes details on how to create and run the required docker images to package additional components on top of the core AiiDAlab application, as well as how to deploy these to users either locally or via a cloud host such as ADA.

Any questions can be directed to the discussions page on GitHub or to benjamin.speake@stfc.ac.uk.

• General Plugin Design
  • Core Requirements
  • Making Your App Discoverable
  • General Plugin Design Concepts
  • AiiDA Integration
  • The AiiDAlab Plugin Registry
• Creating a UI For an AiiDA Workflow
  • Breaking Down Workflows Into Simple Steps
  • Process Configuration and Submission
  • Exposing Multiple Workflows
• Developing With Docker Containers
  • Developing Within a Container
  • Python Limitations
  • Docker Images For Distribution
• Creating Startup Scripts For AiiDAlab
  • Startup Script
  • Linux Desktop Entries
  • ADA Deployment (Ansible)
• Resource Setup and Auto Configurations
  • Resource Database Structure