Concept

Workflow engine

Related publications (32)

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Boris Kozinsky, Andrea Cepellotti, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich, Sebastiaan Philippe Huber, Andrius Merkys, Snehal Pramod Kumbhar, Conrad Johnston, Casper Welzel Andersen, Spyros Zoupanos, Elsa Passaro

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

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

Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Sebastiaan Philippe Huber

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 developmen ...

2020

Transient-mediated simulations of FTMS isotopic distributions and mass spectra to guide experiment design and data analysis

Yury Tsybin, Natalia Gasilova, Laure Menin, Anton Kozhinov, Konstantin Nagornov

Fourier transform mass spectrometry (FTMS) applications require accurate analysis of extremely complex mixtures of species in a wide mass and charge state ranges. To optimize the related FTMS data analysis accuracy, parameters for data acquisition and the ...

2020

Linking Neighborhoods into Sustainable Energy Systems

Jean-Louis Scartezzini, Dasaraden Mauree, Silvia Coccolo, Amarasinghage Tharindu Dasun Perera, Vahid Moussavi Nik, Pietro Florio

Improving the energy efficiency and sustainability in the urban sector plays a vital role in the energy transition. Hence, it is important to consider promising ways to design sustainable urban energy hubs linking neighborhoods into energy systems. Improvi ...

Springer2019

Artificial Intelligence in Musculoskeletal Imaging: Review of Current Literature, Challenges, and Trends

Tobias Kober, Jonas Richiardi

Artificial intelligence (AI) has gained major attention with a rapid increase in the number of published articles, mostly recently. This review provides a general understanding of how AI can or will be useful to the musculoskeletal radiologist. After a bri ...

THIEME MEDICAL PUBL INC2019

Scaling Out Bioinformatics in the Data Center

Sam David Whitlock

Whole Genome Sequencing is a process in the field of bioinformatics that transforms biological samples of DNA into an electronic dataset of genetic bases. The process consists of two sequential components. First, the laboratory process of sequencing transf ...

EPFL2019

A digital workflow to quantify regenerative urban design in the context of a changing climate

Pietro Florio, Parag Rastogi, Emanuele Naboni

The regenerative approach to design goes beyond limiting the environmental impact of the built environment and towards the enrichment of the ecosystem, adaptation to climate change, and the improvement of human health. This concept is being applied to buil ...

2019

Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

Giovanni Pizzi, Boris Kozinsky

The near-exponential expansion in computing resources over the last few decades has enabled a rapid increase in the capabilities of computational science, including applications to materials research. In order to harness the available resources and acceler ...

CAMBRIDGE UNIV PRESS2018

Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations

Quansheng Wu

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend ...

AMER PHYSICAL SOC2018

Reconstruction and visualization of large-scale volumetric models of neocortical circuits for physically-plausible in silico optical studies

Henry Markram, Felix Schürmann, Marwan Muhammad Ahmed Abdellah, Juan Bautista Hernando Vieites, Stefan Eilemann, Nicolas Antille

Background: We present a software workflow capable of building large scale, highly detailed and realistic volumetric models of neocortical circuits from the morphological skeletons of their digitally reconstructed neurons. The limitations of the existing a ...

2017

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