PREMISE has delivered an AiiDA common workflow (ACWF) for AFM simulations used in the Empa nanotech@surfaces lab 🎉
In WP4, the PSI team developed extensions to existing AiiDA plugins to support new AiiDA common workflows for (1) post-processing of DFT results, and (2) a composite workflow leveraging 1 for AFM simulations using the ProbeParticle code. The provided technical specifications and implementation details are described in D4.3.
The groundwork has been laid out for D1.3 (and D2.2 by extension) to deliver in the coming months a broker-mediated protocol for automated simulation submission and retrieval from and to ELNs. The work carried out at MADICES 3 yielded a mock-up app demonstrating the envisioned workflow. Collaboration between the PREMISE and FINALES teams will carry this forward, from mock-up to first proof-of-concept implementation.
For more information on the deliverables of PREMISE, please visit our work packages page.