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.

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!

Our intersecter Nicola Marzari from EPFL (CH), together with Georg J. Schmitz (ACCESS), Javier Llorca (IMDEA Materials) and Christian Haase (RWTH Aachen University), is organizing the Symposium D7 in the D Area (Characterization and Modeling): Integrated Computational Materials Engineering – Interoperability, Simulation Platforms and Applications.

The conference is organized by ASMET, the Industrial Society for Metallurgy and Materials, and FEMS, the Federation of European Material Societies, and will take place in Graz, Austria. More information can be found at https://www.euromat2021.org/.

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Materials and our ability to understand and utilise their behaviour play a central role in supporting industrial transformation and delivering against the objectives of the European Green Deal. More than ever, we are aware of supply chain capabilities and opportunities of a digitally connected world.

Following successful events held in Vienna in 2017 and 2019, the 3rd EMMC International Workshop will take place on March, 2-4, 2021: it will be totally digital but will retain key element of extended discussion sessions covering the EMMC Focus Areas, that are Modelling development, Interoperability, Digitalisation, Software, Impact in Industry and Policy. Session outcomes will provide input to future research agendas, and in particular the EMMC Roadmap.

Plenary talks with important speakers have already been defined, and will include various themes related to materials, such as Interatomic potentials, from ontology to practical applications, digitalization, and modeling. Our PI Nicola Marzari from our partner EPFL will give a talk about “The digital infrastructures for 21st-century science“. The workshop also offers the opportunity for in-depth discussions within 12 Sessions organised by the EMMC Focus Areas. 

The “Open Contributions and Virtual Stands Sessions” will tak place on March, 1st/2nd, from 4.30 pm CET to 5,30 pm CET, and will answer questions and discuss results with other workshop participants. Submission of Open Contributions is possible until Friday, February 26, 2021, 17:00 CET!

Our INTERSECT Project Coordinator Arrigo Calzolari will join the conference during the“Open Contributions and Virtual Stands Session” on March the 2nd, from 4.30 – 5,30 pm (CET).

The EMMC International workshop has become known as a leading cross-cutting event where stakeholders from different materials modelling-related fields in industry and academia get together to discuss topics of strategic importance and elaborate on gaps and potential actions to move the field forward.

For information, registration and updates, visit:

• https://emmc.eu/emmc-2021/.
• https://emmc.eu/emmc-2021/contributions/

Executive summary: The INTERSECT Interoperable Materials-to-Device (IM2D) comprises the interconnection between the GinestraTM code, which is an industry ready, mature technology for device design, and emerging, upscaled target materials electronic modelling codes (Quantum ESPRESSO (QE), and SIESTA) and databases (e.g. materialscloud.org). This deliverable reports on the overall IM2D architecture and workflows design focusing on specific target end users, namely those taking the role of device developers that are not necessarily experts in a particular materials modelling approaches but are knowledgeable in device R&D, design and manufacturing. The aim is then to enable an increased utilization of advanced materials modelling in the industry day-to-day activities, by embedding the modelling expertise into the IM2D system.
For this reason, the architecture focuses on the high-level requirements and interoperability interfaces that define this type of user’s interaction with the integrated environment design IM2D. This includes the necessary coupling and linking scenarios to support both the classical bottom-up and the top-down designs – i.e., from materials properties to prediction of the electrical device performances and vice versa, from the performance requirements (e.g., casted in Key Performance Indicators (KPI)), to materials selection). In particular this deliverable lays down the requirements and specifications of select user stories identified in Deliverable D1.1 and extends INTERSECT ontology foundations (reported in Deliverable D1.3) with new concepts necessary to enable semantic interoperability across IM2D workflows implemented in WP2. This portfolio of activities carried out along this work resides on the core of IM2D semantic interface development.

Info & download: J. F. Morgado, A. Calzolari, N. Marzari, and A. Hashibon (2020): Report on INTERSECT high-level requirements, interoperability interfaces for coupling and linking. D1.4 of the H2020 project INTERSECT (final version as of 30/07/2020). EC grant agreement no: 814487, CNR, Modena, Italy.

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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.

Keep up to date with all our project deliverables!