AiiDA-DFTK Plugin

Overview

This is an AiiDA plugin for DFTK, providing support from the AiiDA side to integrate DFTK seamlessly.

Note: For complete integration of DFTK with the AiiDA ecosystem, the AiidaDFTK plugin is also required for the Julia side. A comprehensive guide for the set-up is provided.

Documentation

There are four documentation files available to guide you through the setup and usage of the AiiDA-DFTK plugin:

1. Set-up: Learn how to set up the AiiDA-DFTK plugin.
2. First Calculation: Discover how to run a DFTK calculation using AiiDA.
3. First Workchain: Understand how to run a DFTK calculation using AiiDA's DftkBaseWorkchain.
4. First Common Workflow: Explore how to run a DFTK calculation using AiiDA's common workflow.

All documentation files are located in the aiida-dftk/docs/source/ directory of the repository.

Contact

AiiDA-DFTK is actively developed and maintained by:

• Yihan Wu: yihan.wu@epfl.ch
• Austin Zadoks: austin.zadoks@epfl.ch
• Junfeng Qiao: junfeng.qiao@epfl.ch