5 papers
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
Martin Uhrin, Sebastiaan P. Huber, Jusong Yu +2
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 pilla…
kiwiPy: Robust, high-volume, messaging for big-data and computational science workflows
Martin Uhrin, Sebastiaan P. Huber
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…
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…
Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material
Georg Schusteritsch, Martin Uhrin, Chris J. Pickard
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetical…