INTERSECT’s main result will be the release of the Interoperable Material-To-Device Simulation Box (IM2D) that is conceived as an interoperable, robust and friendly software solution for easier exploration of the materials workspace from an electronic device-oriented industrial perspective.

Beside the overall IM2D infrastructure, a set of key exploitable results has been selected and ranked .They are the Ginestra-AiiDA interface, the AiiDA-QE interface, the Aiida-SIESTA interface, the properties workflows, the Analysis of complex systems, and the semantic workflow.

Discover our key exploitable results:

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The goal of this 5 day-tutorial is to help students and researchers from the field of computational materials science get started with running and writing reproducible workflows. They will be introduced by experts in the field (including the developers of the code) to the use of AiiDA, a state-of-the-art framework for provenance tracking and workflow management designed to support high-throughput research.

AiiDA already has support for over 50 materials science codes, including established density-functional theory codes such as Quantum ESPRESSO, which will be used for this tutorial. Our INTERSECT IM2D integrates open-source materials modelling codes (Quantum ESPRESSO and SIESTA), with models and modelling software for emerging devices (Ginestra^TM)  via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface

Target Audience of the AiiDA introductory tutorial includes computational scientists from both academia and industry, Experience with Python is required, but prior experience with AiiDA is not necessary.

Participation in the event is free of charge. The registration deadline is Thursday 10th of June at midnight CEST and the number of participants is limited to 120. For more information and a link to the registration form, please visit the official page of the event:

http://www.aiida.net/aiida-virtual-tutorial-july-2021/

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Update the registration deadline has been extended to June 17th!

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Update the AiiDA introductory tutorial video presentations to learn about AiiDA installation, provenance & workflows, Materials Cloud & plugin ecosystem & more, are now available! Watch the playlist at https://www.youtube.com/watch?v=Um6WUvmTByE&list=PLwM2jMcWDGDDtuGXbMWc7dai-mAQETcTB&index=1

This school will focus on using AiiDA as a tool for HTC: running simulations, retrieving and querying results, and using them for obtaining relationships between computed quantities. Moreover, participants will be taught how to install AiiDA on their laptops or workstations, so that at the end of the tutorial they will be ready to deploy AiiDA and use it for their scientific workflows.

Discussion sessions, as well as a poster session and an open-mic session are scheduled to foster interaction between the participants, discuss and answer possible questions, and highlight important aspects of the methodology of HTC. This tutorial will introduce young researchers to HTC, with hands-on tutorials based on the open-source high-throughput platform AiiDA, whose workflows engine powers our INTERSECT IM2D framework.

More information can be found on https://www.cecam.org/workshop-details/3

AiiDA is an open-source workflow manager for computational science with a strong focus on provenance, performance and extensibility, and roots in ab-initio calculations (e.g. with plugins for codes like Quantum ESPRESSO, CASTEP, siesta, fleur, cp2k, VASP, etc. – see the plugin registry). INTERSECT IM2D framework integrates some of the most used open-source materials modelling codes with models and modelling software for emerging devices via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface. To know more about the progress we have made with AiiDA, read our project deliverables, and read our newsletter.

Deadline for application is April 13, 2021. More information on the Google Summer of Code with Aiida can be found on the AiiDA website.

With community-governed semantic assets, data with a heterogeneous provenance (e.g., based on different models and methods) can be integrated into common frameworks, and simulation services can be integrated into a variety of platforms that will serve model, data, and software providers as well as their clients in the future. This includes end-user guided model design, simulation-based business decision support, virtual marketplaces where services can be traded, and the interaction with simulation data and metadata repositories.

The lecturers of SWiMM 2021 are active contributors to innovations in this area from a variety of perspectives, including HPC, multi-granularity simulation, complex and high-throughput workflows, repository and platform development, uncertainty quantification, and ontology-based data technology. They have developed solutions and codes that are ready for dissemination and ample use by both academics and industrial engineers, which they will present at SWiMM 2021 to accelerate and assist the uptake of these technologies by the CECAM community.

Our intersecters Nicola Marzari and Giovani Pizzi will give lecturers about “The AiiDA & Materials Cloud informatics platform for complex workflows”, on the following dates:

• Friday, 19th March 2021, 11.30 – 12.15 CET
• Tuesday, 23rd March 2021, 10.30 – 11.15 CET

An abstract about “Materials Cloud, a platform for open computational science” by Nicola Marzari, on which his talks are also based, is available on the event website.

For more information about SWIMM 2021, visit https://www.cecam.org/workshop-details/27#.

Abstract: The INTERSECT project is developing an industry-ready integrated, standardized, interoperable software platform called Interoperable Materials to Device (IM2D). IM2D aims at integrating some of the most used open-source materials modelling codes, Quantum ESPRESSO (QE) and SIESTA, with models and modelling software for emerging devices (Ginestra^TM) 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 this Deliverable is to show the progress on the interoperability Hub (iHub) of IM2D platform. The iHub provides European Materials Modelling Ontology (EMMO) compliant standardized rich metadata that enable a seamless communication and integration between the different components of the IM2D platform and other external repositories and marketplaces.
Through the iHub, IM2D platform is able to connect the device level simulation to the material modelling supporting both the material-to-device and the device-to-material workflows (Fig. 1). In the case of the material-to-device mode, iHub converts the requests for material/defect data needed for device simulations into requirements for materials’ properties that are either stored or needed to be calculated by the material modeling codes (QE, SIESTA).
In the case of the device-to-material mode, the defect/material data (e.g. band-gap, defect thermal ionization energy) extracted from the simulation of electrical device characteristics will be fed into the material modelling (both codes and database) in order to identify the material atomic structure (e.g. phase) and defect characteristics. For each workflow in D1.1, we hereby identify specific classes of use stories and application cases.
Through the iHub data exchange to/from databases and processes, workflows (explained in D2.3) will be actuated, depending on the specific Ginestra^TM requests and through the syntactic interconnection to AiiDA.

Info & Download: Rosati C. et al., (2021): Interoperable Material-to-Device simulation box for disruptive electronics. Deliverable D2.4 of the H2020 project INTERSECT (final version as of 29/01/2021). 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!

Abstract: At the core of the INTERSECT project is the Interoperable Material to Device (IM2D) simulation box for the on-demand calculation of materials properties. The syntactic infrastructure for such capability is provided by AiiDA through the availability of optimized workflows.
In this document, that updates and complements the content of deliverable D2.2 (M13), we present the AiiDA workflows for materials properties implemented as part of INTERSECT with particular focus on the features designated to provide more advanced materials properties.

AiiDA infrastructure manages the data pipeline and process workflows; Quantum ESPRESSO (QE) and SIESTA are the Density Functional Theory (DFT) engines used for the actual calculation of the materials properties. The list of implemented materials on demand includes: total energy, energy band structure, energy band gap, effective mass, dielectric function, (charged) defect formation energy, and NEB. Other advanced properties will be implemented and discussed in Deliverable D2.7 due at M37.

Within the INTERSECT project, the implemented materials on demand are made available to the GINESTRA^TM code, through AiiDA ginestra plugin (see also D2.1 and D2.4) to upscale the device-oriented GINESTRA^TM code to advanced materials properties (materials-to-device and device-to-materials interoperable pathways).

Info & Download: F. J. Dos Santos, et al. (2021): QE and SIESTA workflows for advanced materials parameters (Task 2.1.3-5). Part 1, Deliverable D2.3 of the H2020 project INTERSECT (final version as of 29/01/2021). 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!

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: Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make research software difficult to install and use for novices. When combined with the increasing complexity of scientific workflows (involving many steps and software packages), setting up a computational research environment becomes a major entry barrier. AiiDAlab is a web platform that enables computational scientists to package scientific workflows and computational environments and share them with their collaborators and peers. By leveraging the AiiDA workflow manager and its plugin ecosystem, developers get access to a growing range of simulation codes through a python API, coupled with automatic provenance tracking of simulations for full reproducibility. Computational workflows can be bundled together with user-friendly graphical interfaces and made available through the AiiDAlab app store. Being fully compatible with open-science principles, AiiDAlab provides a complete infrastructure for automated workflows and provenance tracking, where incorporating new capabilities becomes intuitive, requiring only Python knowledge.

Info: AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, A. V. Yakutovicha, K. Eimre, O. Schütt, L.. Talirza, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli, in Computational Material Science, vol. 188 (2021) | DOI: 10.1016/j.commatsci.2020.110165 | Open Access

Discover our INTERSECT publications!

Executive Summary: Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the development of tools and techniques to deal with the generation, storage and processing of large amounts of data. In this work we present an in-depth look at the workflow engine powering AiiDA, a widely adopted, highly flexible and database-backed informatics infrastructure with an emphasis on data reproducibility.

We detail many of the design choices that were made which were informed by several important goals: the ability to scale from running on individual laptops up to high-performance supercomputers, managing jobs with runtimes spanning from fractions of a second to weeks and scaling up to thousands of jobs concurrently, and all this while maximising robustness. In short, AiiDA aims to be a Swiss army knife for high-throughput computational science. As well as the architecture, we outline important API design choices made to give workflow writers a great deal of liberty whilst guiding them towards writing robust and modular workflows, ultimately enabling them to encode their scientific knowledge to the benefit of the wider scientific community.

Info & Download: https://doi.org/10.1016/j.commatsci.2020.110086.