The paper “Common workflows for computing material properties using different quantum engines” was published today in npj Computational Materials. A team of AiiDA plugin developers, led by researchers in NCCR MARVEL and in the MaX CoE, have developed common interfaces for workflows that automatically compute material properties, and implemented them with 11 very popular DFT simulation codes. Also thanks to the use of the AiiDA workflow engine, they guarantee reproducibility of the simulations, simplify interoperability and cross-verification, and open up the use of quantum engines to a wider range of researchers.
You can read more information on the news release by NCCR MARVEL, or you can directly check out the paper!
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx et al., Common workflows for computing material properties using different quantum engines, npj Comput. Mater. 7 , 136 (2021), https://doi.org/10.1038/s41524-021-00594-6