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.
There are four documentation files available to guide you through the setup and usage of the AiiDA-DFTK plugin:
- Set-up: Learn how to set up the AiiDA-DFTK plugin.
- First Calculation: Discover how to run a DFTK calculation using AiiDA.
- First Workchain: Understand how to run a DFTK calculation using AiiDA's DftkBaseWorkchain.
- 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.
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