The Atomic Simulation Environment: Integration into Wider Community Projects

The 2025 CECAM workshop: “The atomic simulation environment ecosystem: Present and perspectives” addressed the increasing challenge of maintaining ASE due to its rapid growth in recent years. The main proposals from the workshop were a new plugin system, a decoupling of the structure representation (the Atoms object) from the calculation itself (the Calculator object), which are currently strongly intertwined and frequently cause bugs, and a restructuring of the data obtained from calculators. These proposed changes, while conceptually small, will change the fundamental aspects of how every single user and developer operates and interfaces with ASE. The smoothness of the transition from ASEv3 to ASEv4, its take-up and success will strongly depend on stress-testing the modifications to the core ASE functionality in a wide range of community-led efforts, as well as the engagement of the developers of the derived packages with the plugin infrastructure. Registration deadline: April 15, 2026