We are pleased to announce "Open Science with the Atomic Simulation Environment", a CECAM Flagship Workshop to be held at Daresbury Laboratory, UK, from 24th to 28th April 2023. The workshop will be held over five days, consisting of two full days of scientific presentations followed by parallel tutorials and code-sprint activities.

There will be a limited number of places. Applications to participate can be made through https://cvent.me/zzYXnV (up to deadline 15 March.)

The CECAM homepage for the workshop is at https://www.cecam.org/workshop-details/1245

The scientific program will showcase developments in high-performance atomistic simulation codes, in higher-level packages that implement algorithms around them, and in research applications of these methods. The research world is under increasing pressure to demonstrate that outcomes are reproducible, reusable and interoperable; in computational materials research this effort can be supported by use of open-source tools, automated scripts and workflows. While there is some overlap and inconsistency between many atomistic codes, frameworks such as ASE allow reference implementations of workflows and methods to be shared and used portably over different underlying methods.

The list of invited speakers includes: Paul Erhart (Chalmers University of Technology, Sweden) Laura Ratcliff (University of Bristol, UK) OpenKIM Collective (University of Minnesota, USA) Kristian Thygesen (Technical University of Denmark) Yo Yehudi (Open Life Science, UK)

The tutorial program is intended for students and early-career researchers and will cover basic features and idioms of research using the Atomic Simulation Environment, as well as tutorials covering other packages and discussing application of Open Science principles. A basic familiarity with Python programming is required; some experience with atomistic simulations is also assumed.

The (parallel) code sprint is intended for more experienced ASE users and developers, offering a focused environment for new contributors to get hands-on experience navigating, modifying and extending the codebase. During the code sprint there will be opportunity to advance new features and experiment with ways of improving the maintainability and re-usability of the codebase.

Subsidised basic accommodation will be available; a fee of 100 GBP will be charged to help cover accommodation and catering. For more details see the links above.

We are grateful to acknowledge financial support from CECAM, Psi-K, PSDI, CCP5

We look forwards to seeing you at Daresbury Laboratory.

Adam Jackson (Rutherford Appleton Laboratory, UK), Alin Elena (Daresbury Laboratory, UK), Pietro Delugas (SISSA, Italy), Lucy Whalley (Northumbria University, UK), Ask Hjorth Larsen (Technical University of Denmark)