Abstract: INTERSECT is conceived to provide new instruments and services to the community of materials and device modeling in the form of data, codes, expertise and interoperable solutions for the development of disruptive electronics. To this end, INTERSECT aims at establishing a high-level informatics infrastructure to manage the data produced by the Interoperable Materials-To-Device (IM2D) simulation box through the interconnection of three main engine codes: Quantum ESPRESSO (QE) and SIESTA, both being software tools for quantum mechanical modeling of materials, and Ginestra^TM, for atomistic and continuum modeling of electronic devices. IM2D combines these tools to achieve a predictive level of accuracy for the performance of the actual device from first-principles quantum mechanical simulations. The AiiDA and SimPhoNy softwares are at the core of such interoperability Hub (iHub). The former is a Python infrastructure supporting different codes through plugins for automated design and implementation of complex workflows and task tracking, while capable to store the full provenance of each object in a tailored database. The latter is a Python-framework offering semantic interoperability to third party tools, such as simulation-, data-storage- and data-transformation-backends. Ontology domains in common Resource Description Framework (RDF)-formats can be installed in the core component (osp-core), so that their entities can be instantiated on a script-basis, interconnected among each other and deliver information to syntactic data structures through osp-wrappers. The connection to public repositories and to a repository of repositories (a catalogue) is handled by a gateway to the Application Programming Interface (API) known as OPTIMADE, briefly described in the present deliverable.

Within this multilevel computational framework, data and data pipeline are of paramount relevance. Most relevant definitions, formats and data schema implemented within the INTERSECT project have been described in the First Data Management Plan (FDMP), Deliverable D4.2, submitted at M7 (July 2019). The present deliverable focuses on updates and new implementations not included in the first report. In the following, we first describe the aspects related to the access of data from public repositories by means of the OPTIMADE API gateway-client though AiiDA. Furthermore, the details of interfacing SimPhoNy and Ginestra^TM have been worked out more in detail in order to semantically enrich the IM2D toolbox. By differentiating the workflow parameters into multiple degrees of difficulty, the intersection will also provide features for upscaling the Ginestra^TM– Graphical User Interface (GUI) in terms of higher flexibility and usability for operators with varying scientific background. Finally, we briefly describe the recent actions adopted to assure the security of data and code sources in the development of the IM2D code.

Info & Download: F. Aquilante, et al. (2021): Data Management Plan Assessment and Revision. D4.6 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, CNR, Modena, Italy.

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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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