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.