Talk on Wednesday at 12:00

The Atomic Simulation Environment: Future plans and developments

Ask Hjorth Larsen
Simune Atomistics S.L., Spain

Slides (pdf)

The amount of contributions to ASE has increased significantly since 2015, when the project moved to distributed version control on Gitlab. The extent to which git was really responsible for this we may never know. Either way we now have a large community to thank for many excellent features. I will discuss some possible improvements of the design and workflow in ASE. As the project grows, we need to adapt to greater demands: Compatibility, correctness, and overall infrastructure become more important with the size of the codebase and the number of users who rely on ASE. We should think about defining a stable public API and a more comprehensive and well-designed test suite. But with a somewhat large sprawl of modules and an unusually large number of external dependencies, this is not trivial to accomplish. I will therefore also discuss aspects of general maintenance work and testing, and what we can do to improve these things.