The Interoperable Material to Device (IM2D) simulation box is the core outcome of the INTERSECT project. It is meant to provide material properties on-demand through robust and automatized workflows for advanced device modelling. In the various stages of the IM2D simulation box, data are received, processed, and stored.
In D2.6, we describe how the automated infrastructure is able to handle, store, and share data, which is the core of the IM2D data hub. We start with an introduction to the components of the IM2D box and how they interact, then we give a complete description of the data pipelines.

An essential piece of information required to perform Density Functional Theory (DFT) simulations on a material is its atomistic crystal structure. This contains information on the periodicity of the lattice, its chemical composition, and the arrangement of the atoms inside the unit cell. Up to now, we have implemented data pipelines to give access to the IM2D users materials available to almost all the major open-access materials databases, such as Materials Cloud, Materials Project, Crystallography Open Database (COD), and many more.

An important step to make this access as much universal as possible, has been the development of the OPTIMADE (Open Databases Integration for Materials Design) REST (REpresentational State Transfer) API (Application Programming Interface), which unifies the way various databases expose their data on the web.
We present our effort towards the (OPTIMADE) and the tools we help to develop to make it user-friendly and open access. Furthermore, we demonstrate how we implement queries to the OPTIMADE API within the IM2D framework.

Info & Download: F. J. dos Santos, F. Benedetto, C. Rosati, M. Bertocchi, F. Aquilante, A. Calzolari, and N. Marzari (2021): Pipelines to/from external repositories. Deliverable D2.6 of the H2020 project INTERSECT (final version as of 28/07/2021). 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!

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!