We would like to announce a hackathon aimed to generalize and improve the interfaces between the ASE and the various electronic structure codes. The event takes place at the Technical University of Denmark, Lyngby (about 10 km north of Copenhagen) from March 20-24. Participation is free of charge.

The Atomic Simulation Environment (ASE) is a community-driven open source Python project providing tools and algorithms for working with atomic structures and atomic-scale simulations. The ASE encapsulates the electronic structure problem into an abstract interface layer called “Calculator”, which allows to utilize ASE with about 30 different electronic structure and force field codes. For instance, this allows to seamlessly switch from force-field based rapid prototyping to first-principles production calculations.

High-throughput computations driven by automated workflows is a major trend in the field of computational materials science. In order to leverage the rich functionalities of ASE for workflow-driven approaches, it is necessary to generalize the Calculator class. This involves the addition of unified programming interfaces for different simulation types supported by external codes. This includes non-selfconsistent calculations such as band structures, linear response and other computations which often require a ground state. Another part is to extend and test output parsers. The new interfaces will allow for clearly expressed multi-step calculations with well-defined inputs and outputs which the current calculator interface does not capture.

We expect that the hackathon will gather core developers representing several different electronic structure codes used by our community. This will provide a unique opportunity for code developers to interact and exchange knowledge while working to improve the ASE/code interfaces to the benefit of our community.

Sign up here https://dtu.events/asehackathon/conference

Best regards from the organizers –

Ask Hjorth Larsen, Jens Jørgen Mortensen, Kristian S. Thygesen