#deliverable 4.2 “First data management plan”

06 Aug #deliverable 4.2 “First data management plan”

Check out our “First data management plan” by Nicola Marzari, Daniele Tomerini, Andrea Padovani, Pablo Ordejón, and Arrigo Calzolari, describing the types of data produced in the project, standards used for data and how the data is being curated, preserved and shared.

Executive summary: INTERSECT aims at supporting the needs of all the stakeholders involved in the field of materials and device modeling, simulation and design by providing new instruments and services in the form of data, codes, expertise and interoperable solutions to efficiently address the crucial challenges of development of disruptive electronics, such as synaptic devices for neuromorphic computing. This document provides a description of the strategies and solutions adopted within the INTERSECT project to establish a high level materials’ informatics framework to curate, preserve and share all the data produced by the Interoperable Materials-To-Device (IM2D) simulation box. The core technology behind this objective is the simulation hub which provides modelling service and stems from the interconnections of original engine codes, namely Quantum ESPRESSO (QE), SIESTATM and GinestraTM
. QE and SIESTATM are software tools for electronics and atomistic models, based on DFT, for quantum mechanical materials modelling. GinestraTM is a commercial software for atomistic and continuum model, specifically oriented to advanced device simulation. IM2D conjugates the advantages of both material- and device-driven software solutions connecting the properties of materials at the atomistic level to the electrical performance of the devices. The code interconnection and management of data exchange and storage is controlled by the interoperability hub which is based on the AiiDA and SimPhoNy codes. AiiDA is a Python infrastructure designed to support different codes through a plugin interface that allows for an automated design and implementation of complex workflows and task tracking and able to store the full provenance of each object in a tailored database. SimPhoNy is a framework for the integration of a suite of tools. It includes the SimPhoNycommon which is a simulation platform providing seamless integration of disparate simulation, pre/post processing software tools, advanced workflow management and data curation.

Info & download: N. Marzari, D. Tomerini, A. Padovani, P. Ordejón, and A. Calzolari: First Data Management Plan. Deliverable D4.2
of the H2020 project INTERSECT (final version as of 17/07/2019). EC grant agreement no: 814487, CNR, Modena, Italy.

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