This repository serves as a central reference for the various components involved in implementing the AFM common workflow in AiiDA.
It provides a notebook (afm_workflow_demo.ipynb) demonstrating the usage of the AFM common workflow, along with links to the relevant contributions in the respective repositories.
- Edan Bainglass (PSI)
- Carlo Pignedoli (Empa)
The purpose of this deliverable is to provide a demonstrator implementation of the AFM common workflow in AiiDA used by the Empa lab in WP2. To do so, we implement the following components in AiiDA common workflows (ACWF):
- A common workflow for post-processing of DFT simulation results
- A composite common workflow for AFM simulations, with a concrete implementation for the Quantum ESPRESSO code, leveraging common workflows for DFT and post-processing
The composite AFM common workflow uses the Probe-Particle AFM (ppafm) code as the backend for AFM simulations.
The references in this repository point to contributions in the relevant repositories.
The provided notebook (afm_workflow_demo.ipynb) demonstrates the new AFM common workflow in action.
The AFM common workflow was developed in collaboration with the Empa lab to ensure it meets the requirements of the scientific community active in this field and is suitable for the most standard use cases.
- AiiDA common workflow for post-processing of DFT results
- AiiDA common workflow for AFM simulations
- Probe-Particle AFM code
The authors acknowledges Dr. Xing Wang, Dr. Miki Bonacci, and Timo Reents for their time and support during the development of the common workflow.
The PREMISE project is supported by the Open Research Data Program of the ETH Board.
