#Deliverable 2.1 “Plugins for Code Interoperability”

04 Feb #Deliverable 2.1 “Plugins for Code Interoperability”

Our INTERSECT deliverable 2.1 about “Plugins for code interoperability“, by our intersecters Daniele Tomerini, Alberto García, Matteo Bertocchi, Claudio Rosati, Andrea Padovani, Pablo Ordejón, and Nicola Marzari, is out!

Executive summary: This document provides a description of the status and development of AiiDA, and of the plugins necessary for the intercommunication between AiiDA, Quantum ESPRESSO, SIESTA and GinestraTM within the upcoming Interoperable Materials to device (IM2D) framework.
The AiiDA code is in charge of handling the communication with the codes of the “simulation hub” of the IM2D. The open-source AiiDA python framework has reached version 1.0, introducing new features and improvements from the previous version. The communication with AiiDA and external codes is possible thanks to a plugin system that allows the extension of the capabilities of AiiDA by defining how to deal with external packages, i.e. how to prepare the inputs and how to retrieve information from the outputs of a calculation performed by a specific code.
The Quantum ESPRESSO plugin and SIESTA plugin have been developed and adapted through 2019, and their codes are now fully compatible with the new version of AiiDA by providing the necessary python calculation classes and output parsers.
The GinestraTM suite can interact with AiiDA through an extension of its REST API, in order to submit workflows, retrieve data and query information from an AiiDA database not necessarily installed on the same machine where GinestraTM is running. On the GinestraTM side, a Java applet can handle the query of crystal structures in the AiiDA internal database and Crystallography Open Database (COD) and the submission and monitoring of workflows, as well as the retrieval of the results and general interactions with the AiiDA REST API.

Info & download: D. Tomerini, A. García, M. Bertocchi, C. Rosati, A. Padovani, P. Ordejón, and N. Marzari (2020): Plugins for code interoperability. Deliverable D2.1 of the H2020 project INTERSECT (final version as of 30/01/2020). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.

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