Times in British Summer Time (UTC+1)
| Monday 24 April | |
|---|---|
| 12:00 – 13:00 | Registration & Lunch |
| 13:00 – 13:10 | Welcome & Introduction |
| 13:10 – 14:10 | I1 (remote) Kristian Thygesen (DTU) “Atomic Simulation Recipes: An Open Python framework for FAIR and scalable workflows” |
| 14:10 – 14:30 | C1 Bonan Zhu (University College London) |
| 14:30 – 15:00 | Coffee |
| 15:00 – 16:00 | I2 Ilia Nikiforov (University of Minnesota) “The OpenKIM potential repository and testing framework: overview and demonstration” |
| 16:00 – 16:20 | C2 Mads-Peter Christiansen (Aarhus University) |
| 16:20 – 16:40 | C3 Toma Susi (University of Vienna) |
| 16:40 – 17:00 | C4 Ana Carolina Coutinho Dutra (Newcastle University) |
| 17:00 – 19:00 | Poster session & aparetif |
| Tuesday 25 April | |
|---|---|
| 09:30 – 10:30 | I3 Laura Ratcliff (University of Bristol) “New Opportunities for First Principles Simulations of Thousands of Atoms Using Linear Scaling Density Functional Theory” |
| 10:30 – 11:00 | Coffee |
| 11:00 – 12:00 | I4 Karsten Wedel Jacobsen (DTU) “Getting around barriers in atomic structure optimization” |
| 12:00 – 12:20 | C5 Bo Peng (University of Cambridge) |
| 12:20 – 14:00 | Lunch |
| 14:00 – 15:00 | I5 Paul Erhart (Chalmers University of Technology) “Tools for modelling the dynamics of materials – dynasors and salamanders” |
| 15:00 – 15:20 | C7 Xue Yong (University of Sheffield) |
| 15:20 – 15:50 | Coffee |
| 15:50 – 16:50 | I6 (remote) Yo Yehudi (Open Life Science) |
| 16:50 – 17:10 | R1 (remote) Anubhab Haldar (Boston University) “Adaptive force convergence in GPAW: Implementation, results and outlook” |
| 17:10 – 17:30 | R2 (remote) Michael Waters (Northwestern University) “Building Workflows with ASE for Research and Visualization” |
| 18:00 – 20:00 | Dinner |
| Wednesday 26 April | Science programme |
|---|---|
| 09:30 – 10:30 | I7 Amit Gupta (University of Minnesota) “Machine Learning Interatomic Potentials in OpenKIM: Development, Deployment and Validation of MLIP using KLIFF” |
| 10:30 – 11:00 | Discussion session |
| 11:00 – 11:30 | Coffee |
| Wednesday 26 April | Tutorials | Hackathon |
|---|---|---|
| 11:30 – 12:30 | T1: Basics (Atoms and Calculators) I | Ask Larsen: hackathon kick-off and group formation |
| 12:30 – 13:30 | Lunch | Lunch |
| 13:30 – 15:00 | TC1: Toma Susi “AbTEM” | Hacking |
| 15:00 – 15:30 | Coffee | Coffee |
| 15:30 – 17:00 | T2: Basics (Atoms and Calculators) II | Hacking |
| Thursday 27 April | Tutorials | Hackathon |
|---|---|---|
| 09:30 – 11:00 | TC2: Steen Lysgard “ACAT” | Hacking |
| 11:00 – 11:30 | Coffee | Coffee |
| 11:30 – 12:30 | T3: Properties | Hacking |
| 12:30 – 14:00 | Lunch | Lunch |
| 14:00 – 15:00 | T4: Dynamics | Hacking |
| 15:00 – 15:30 | Coffee | Coffee |
| 15:30 – 17:15 | TC3: Malvika Sharan “Open Science” | Hacking |
| Friday 28 April | Tutorials | Hackathon |
|---|---|---|
| 09:30 – 11:00 | T5: Atomic Simulation Recipes | Hacking |
| 11:00 – 11:30 | Coffee | Coffee |
| 11:30 – 12:30 | Bring Your Own Problem | Wrap-up session |
| 12:30 – 14:00 | Lunch (optional) | |
| 14:00 | Departure |