Publications de Casper Welzel Andersen

OPTIMADE, an API for exchanging materials data

Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Boris Kozinsky, Christoph Leopold Talirz, Snehal Pramod Kumbhar, Andrius Merkys, Casper Welzel Andersen, Gian-Marco Rignanese, Matthias Scheffler

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v ...

NATURE PORTFOLIO2021

AiiDAlab - an ecosystem for developing, executing, and sharing scientific workflows

Berend Smit, Nicola Marzari, Giovanni Pizzi, Christoph Leopold Talirz, Aliaksandr Yakutovich, Dou Du, Casper Welzel Andersen, Carl Simon Adorf

Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time ...

ELSEVIER2021

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

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

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

Materials Cloud, a platform for open computational science

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Fernando Gargiulo, Aliaksandr Yakutovich, Christoph Leopold Talirz, Sebastiaan Philippe Huber, Snehal Pramod Kumbhar, Casper Welzel Andersen

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) archival and dissemination services for raw and curated data, together with their ...

2020