We developed a specific extension of the OSP-core (called OSP-wrapper – in this case AiiDA-wrapper) for SimPhoNy, which provides a flexible interface for the implemented ontologies. This interface controls the workflow process, facilitates the precision of the simulation results, and adjusts the inputs according to the different persona, as defined in D1.1. Furthermore, it enriches the computed data with materials scientific knowledge (i.e., metadata) stored into Resource Description Framework (RDF) triples, and it directs them towards the specific workflow routes. For the generation of RDF-triples, the third-party AllegroGraph triple store has been added to IM2D. The combination of all these features enables the semantic interoperability upscale of IM2D.

In order to meet the Application Programming Interface (API) requirements of the new GUI architecture (D2.6), an additional REpresentational State Transfer (REST) service has been developed to instantiate the Common Universal Data Structure (CUDS) objects, and to control and execute the AiiDA-wrapper itself. On the technical ground, the need for an extra REST API is motivated by the fact that the GUI is written in Java and it requires an additional interface to generate the Python-native CUDS objects. In this way, the REST API provides a seamless integration of the IM2D-frontend into GINESTRATM and a clear separation towards the remote computational services through AiiDA and SimPhoNy.

Read Deliverable 2.5, “Semantic interoperability of the automated workflows through SimPhoNy“,

Info & Download: M. Büschelberger et al. (2021): Semantic interoperability of the automated workflows through SimPhoNy. Deliverable D2.5 of the H2020 project INTERSECT (final version as of 27/07/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.

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Executive summary: This report describes the initial design of Graphical User Interface (GUI) that will be developed within INTERSECT, as front-end of the Interoperable Material-To-Device Simulation Box (IM2D). The realization of the IM2D GUI is based on the semantic upscale of the native GUI of the GinestraTM code, which is one of the main components (for device modelling) of the entire infrastructure. The GUI is conceived to support both the material exploration and device modelling, depending on the user’s need.
Two implementations schemes have been considered and discussed in the following Section. The Ginestra GUI has been upscaled for IM2D purposes by including functions for the ‘material on demand’ data generation, through the Ginestra-AiiDA plugin that allows for the direct communication between Ginestra and the DFT engine codes through the AiiDA connection (see also Sec. 4.1 of Deliverable D3.3). Depending on the user profiles, namely persona (see definition in Deliverable D1.1), and their specific computational needs (see “high-level requirements” in Deliverable D1.4), different kinds of access to IM2D have been planned, through local or on cloud installations of the infrastructure. We explored the latter solution by integrating the Ginestra GUI within MarketPlace digitalization hub, through SimPhoNy-remote solution.
The rest of the document is organized as follow: Section 1 describes the main objectives and ideas at the basis of the GUI design. Section 2 describes the work plan for the GUI design. Sections 3 and 4 briefly report on the main initial tools we considered for the IM2D GUI preparation and its integration to Marketplace, namely the GinestraTM GUI and SimPhoNyremote, respectively. Section 5 presents a first preliminary example of integration of the existing GUI to MarketPlace.

Info & download: J. F. Morgado, A. Padovani, C. Rosati, A. Calzolari, and A. Hashibon (2020): GUI design and setup D1.5 of the H2020 project INTERSECT (final version as of 30/07/2020). EC grant agreement no: 814487, CNR, Modena, Italy.

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