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

The school will introduce students and young researchers to materials and molecular modelling with Quantum ESPRESSO (QE), covering basic concepts, recent advances and developments, with emphasis on density-functional-theory (DFT) based methods and High-Performance Computing (HPC).

Quantum ESPRESSO is one of the open-source materials modeling codes integrated in our INTERSECT IM2D, Interoperable Material-to-Device, Simulation Box (read more on our industry section).

Deadline for registration to the MaX School is April 30, 2021. More information can be found at http://www.max-centre.eu/news-events/max-school-advanced-materials-and-molecular-modelling-quantum-espresso.

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!

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!