FAIR-DI e.V.
FAIRmat
NOMAD Laboratory
NOMAD CoE

High-throughput workflows for materials science with the Atomic Simulation Environment (ASE) and Fireworks

Combined Workshop and Hackathon (November 15 - 19, 2021)

 
 
Scope of the Workshop

This 4-days combined workshop/hackathon (2-day/2-day) will introduce young scientists from the electronic structure community to the latest developments in the Atomic Simulation Environment (ASE) and Fireworks software packages.

This meeting will give developers and users of ASE the possibility to present and discuss ongoing developments and to coordinate their efforts. A particular focus shall be put on automatized high-throughput computations for which the first fundamental steps are already implemented in ASE and are readily available for customization and further development. To this end, the coupling to Fireworks/atomate as a code independent workflow engine will be explored and possible synergy effects will be identified.

The first part of the workshop is intended for both younger (PhD/postdocs) and experienced researchers with an interest in high-throughput electronic structure calculations and materials design. The last part of the workshop comprises more technical sessions aimed at bringing electronic structure (ES) code developers up to date with the latest developments of ASE/Fireworks related to high-throughput workflows, and a hackathon aimed at extending and improving the existing interfaces between ASE/Fireworks and ES codes to take full advantage of new powerful features.

 

Topics and Speakers

First part of the meeting

The first part of the meeting, lasting two days, will consist of talks by invited speakers from the ASE/Fireworks development teams and world-leading scientists from their user bases. Ample time will be reserved for discussions following the talks. Topic-wise we want to showcase recently developed features of ASE and Fireworks through their applications in scientific studies. These include the use of ASE/Fireworks for high-throughput characterization of two-dimensional materials, calculation of Raman spectra, GW band structures, and new machine-learning accelerated structure optimization algorithms. In addition to the ASE and Fireworks packages, we would also like to present other software solutions for workflow controlled electronic structure calculations such as the Aiida software.

The goal of this first part of the meeting is not only to make users fully aware of the capabilities of ASE and Fireworks for high-throughput workflow computations, but also to provide good examples of the “best practices” that need to be adopted for successful code- and method-development in order to facilitate that more users become developers.

Second part of the meeting

The second part of the meeting, also lasting two days, is more technical and focuses on discussions and code sprinting. The discussions and code development sessions will be led and supervised by expert ASE and Fireworks/atomate code developers. One goal is to help aspiring code developers get started and to review ongoing developments. Another focus is to further develop and expand existing ASE Calculators for the various DFT codes. Last but not least, integration of ASE with Fireworks/atomate will be discussed.

 

Tentative list of speakers

 
Date and Location

The meeting will take place from November 15 - 19, 2021 at the Technical University of Denmark, Lyngby, Denmark.

 

Organizers
  • Kristian S. Thygesen Technical University of Denmark, Lyngby, Denmark
  • Ask Hjort Larsen Technical University of Denmark, Lyngby, Denmark
  • Geoffroy Hautier Université Catholique Louvain, Belgium
  • Gian-Marco Rignanese Université Catholique Louvain, Belgium

 For any questions regarding the Workshop please contact Bettina Norling Raae

 

The meeting is supported by Psi-k.

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