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.

Find all the INTERSECT deliverables developed so far in our Report page, and subscribe to our newsletter to keep up-to-date with our project activities!

The workshops are also an interesting opportunity for an informative overview and for new ideas on how SimPhoNy can contribute to INTERSECT besides the already planned project implementations. Our intersecter Fraunhofer IWM is in fact contributing to the requirement identification of potential users towards the workflows of the IM2D-simulation toolbox within our WP1. Diverse persona profiles are currently studied for this procedure, so that the workflow metadata can be represented from the individual user’s perspective through common semantic technologies. Besides the syntactic interoperability between AiiDA and Ginestra^TM, the developed ontologies will finally determine the semantic interoperability through SimPhoNy in WP2.

Workshops dates and main purposes are the following:

• Metadata Schema and Interoperability in Business Decision Support Systems (Jan. 29, 2021); The purpose of this workshop is to give short overviews about the (meta-)data schemas, interoperability tools and ontologies used in the project as well as to demonstrate their application in the use cases defined in the project; info: https://www.iwm.fraunhofer.de/en/about-us/bdss-online-workshop–metadata-schema-and-interoperability-.html.

• Business Decision Support System (BDSS) in Formulations and Computational Engineering (Feb. 17/18, 2021): the two-day workshop will present the scientific achievements of the FORCE project along with the tools that have been developed so that scientists who are not expert modellers can utilise these new capabilities in a simple to use environment; info: https://www.iwm.fraunhofer.de/en/about-us/BDSS_Online_Workshop.html.

Participation to the workshops is free of charge. Register here, https://www.iwm.fraunhofer.de/en/about-us/bdss-online-workshop–metadata-schema-and-interoperability-.html, and see you there!

Abstract:  INTERSECT project is developing an industry-ready integrated, standardized, interoperable software platform called Interoperable Materials to Device (IM2D). IM2D will integrate some of the most used open-source materials modelling codes, Quantum ESPRESSO (QE) and SIESTA, with models and modelling software for emerging devices (GinestraTM) via the SimPhoNy infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface.
The scope of Deliverable 3.3 and the Task 3.5 is to evaluate the IM2D box effectiveness during the project enabling the continuous improvement of the platform. This document considers the adoption of the ISO 9126 model for selecting a subset of quality criteria, called Figure of Merit (FOM), appropriate for IM2D user evaluation. A User Survey has been created to collect user feedback. Since IM2D is still in its initial development stage, not all ISO 9126 criteria may be applied yet, and only partial evaluation tests can be actually carried out. Rather, the identification of such self-evaluation criteria from the very beginning of the implementation process allows us to reach the highest quality standards in software production, along the guidelines of Ref. [1] and discussed in deliverable D1.2 (M6). The data collected here will be analyzed during the review of the INTERSECT analytic user’s feedback based on a set of Figures of Merit, which will test also the performances and the quality of the results produced by the IM2D box.

Info & Download: V. Lunardelli, D. Tomerini, N. Marzari, A. Calzolari, and A. Padovani (2020): First report on IM2D box evaluation through user feedback based on the FOMs. Deliverable D3.3 of the H2020 project INTERSECT (final version as of 28/07/2020). EC grant agreement no: 814487, AMAT, Reggio Emilia, Italy.