EBSDmagus: Managing Multi-Stage Dynamical Electron Backscatter Diffraction Simulations

RESUMO

Dynamical electron backscatter diffraction (EBSD) simulations increasingly support systematic studies of how material and experimental parameters affect diffraction patterns. Investigations that combine composition and crystal structure, including changes in atomic order, with accelerating voltage, temperature, and many orientations or detector conditions can require large sets of related calculations. Several packages provide dynamical EBSD simulation; we use the open-source, scriptable EMsoft programs because they are well suited to large studies on high-performance computing systems. An EMsoft investigation nevertheless spans separate configuration, structure, scattering, and orientation files and several dependent calculation stages. As variations multiply, manual preparation becomes difficult to check, interruptions obscure which results remain usable, and the origin of individual patterns becomes laborious to reconstruct. With EBSDmagus, researchers define fixed and varying parameters once. The software prepares the required EMsoft calculations, reuses compatible intermediate results, and checks that the generated files represent the requested investigation before execution. After execution, it checks the expected outputs and, following an interruption, resumes only unresolved calculations while preserving completed work. A portable run record links each output to its inputs and calculation history, providing the provenance needed when the results are deposited as findable, accessible, interoperable, and reusable (FAIR) data. We assess this approach using a completed representative calculation, a larger study prepared and checked before submission, two observed cluster interruptions, and a controlled job cancellation. During recovery, EBSDmagus retained completed calculations and resubmitted only incomplete work.