Common workflows for computing material properties using different quantum engines

Autor: Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi

Publikováno v: npj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)

Abstract The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods

Externí odkaz: https://doaj.org/article/ef56a83500024ae0acb300450c076df1

Data Management Plans:the Importance of Data Management in the BIG‐MAP Project

Autor: Isidora Cekic-Laskovic, Frédéric Le Cras, Alexis Grimaud, Lukas Königer, Martin Winter, Eibar Flores, Leszek Niedzicki, Simon Clark, Helge S. Stein, Arghya Bhowmik, Hanne Lauritzen, Laurence J. Hardwick, Hongjiao Li, Robert Dominko, Martin Uhrin, Henning Lorrmann, Nicola Marzari, Karin Vels Hansen, Tejs Vegge, Giovanni Pizzi, Christian Wölke, Ivano E. Castelli, Daniel J. Arismendi-Arrieta, Karina Ulvskov Frederiksen, Fuzhan Rahmanian, Jackson Flowers, Sandrine Lyonnard, Jesper Friis, Wolfgang Wenzel, Kersti Hermansson

Publikováno v: Castelli, I E, Arismendi-Arrieta, D J, Bhowmik, A, Cekic-Laskovic, I, Clark, S, Dominko, R, Flores, E, Flowers, J, Ulvskov Frederiksen, K, Friis, J, Grimaud, A, Vels Hansen, K, Hardwick, L J, Hermansson, K, Königer, L, Lauritzen, H, Le Cras, F, Li, H, Lyonnard, S, Lorrmann, H, Marzari, N, Niedzicki, L, Pizzi, G, Rahmanian, F, Stein, H, Uhrin, M, Wenzel, W, Winter, M, Wölke, C & Vegge, T 2021, ' Data Management Plans : the Importance of Data Management in the BIG-MAP Project ', Batteries and Supercaps, vol. 4, no. 12, pp. 1803-1812 . https://doi.org/10.1002/batt.202100117
Batteries & Supercaps
Batteries & Supercaps, 2021, 4, ⟨10.1002/batt.202100117⟩
Batteries & supercaps 4(12), 1803-1812 (2021). doi:10.1002/batt.202100117
Batteries & Supercaps, Wiley, 2021, 4, ⟨10.1002/batt.202100117⟩
Batteries & supercaps, 4 (12), 1803-1812
1803–1812

Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a plan for the EU-H2020 BIG-MAP

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9943952db4017659311ec7d8dd3ae6ec
https://orbit.dtu.dk/en/publications/746a6474-4eb0-486e-b7ca-322bd80bc55b

kiwiPy: Robust, high-volume, messaging for big-data and computational science workflows

Autor: Sebastiaan P. Huber, Martin Uhrin

Publikováno v: Uhrin, M & Huber, S P 2020, ' kiwiPy: Robust, high-volume, messaging for big-data and computational science workflows ', The Journal of Open Source Software, vol. 5, no. 52, 2351 . https://doi.org/10.21105/joss.02351

In this work we present kiwiPy, a Python library designed to support robust message based communication for high-throughput, big-data, applications while being general enough to be useful wherever high-volumes of messages need to be communicated in a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d66cf60b2e11d16d76d0a2719a929e17
http://arxiv.org/abs/2005.07475

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

Autor: Nicola Marzari, Martin Uhrin, Jusong Yu, Giovanni Pizzi, Sebastiaan P. Huber

Publikováno v: Uhrin, M, Huber, S P, Yu, J, Marzari, N & Pizzi, G 2021, ' Workflows in AiiDA : Engineering a high-throughput, event-based engine for robust and modular computational workflows ', Computational Materials Science, vol. 187, 110086 . https://doi.org/10.1016/j.commatsci.2020.110086
Computational Materials Science

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 deve

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77b950c3539f73ae6f517f013caceb44
https://doi.org/10.1016/j.commatsci.2020.110086

The MOLDY short-range molecular dynamics package

Autor: Graeme J. Ackland, K. D'Mellow, Martin Uhrin, D. J. Hepburn, Szymon L. Daraszewicz, Kevin Stratford

We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This inclu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0176dbcd7dba90d82128cb440a27d6a