Map computational materials tasks onto workflow engines such as atomate2, jobflow, AiiDA, pyiron, or a simple one-off script.
Plan verification and validation campaigns for simulation codes using manufactured solutions, canonical benchmark problems, grid/time refinement, uncertainty propagation, and…
Plan molecular dynamics post-processing for materials simulations, including RDF, MSD and diffusion, VACF/VDOS, coordination numbers, bond-angle distributions, stress-strain…
Diagnose HPC runtime and scheduler problems for materials simulations, including MPI/OpenMP/GPU layout, modules, CUDA/Kokkos hints, scratch paths, walltime, job arrays, restart…
Create FAIR-minded reproducibility bundles for materials simulations by collecting input/output file inventories, hashes, units, engine versions, structure identifiers,…
Triage cross-code simulation failures and propose safe retry ladders for nonconvergence, NaN/Inf, exploding energies, unstable timesteps, pressure blow-up, missing potentials, bad…