#numerical-methods
6 resources
Results
- benchmark-and-mms-planner
Plan verification and validation campaigns for simulation codes using manufactured solutions, canonical benchmark problems, grid/time refinement,…
- fair-simulation-packager
Create FAIR-minded reproducibility bundles for materials simulations by collecting input/output file inventories, hashes, units, engine…
- hpc-runtime-doctor
Diagnose HPC runtime and scheduler problems for materials simulations, including MPI/OpenMP/GPU layout, modules, CUDA/Kokkos hints, scratch paths,…
- md-analysis-planner
Plan molecular dynamics post-processing for materials simulations, including RDF, MSD and diffusion, VACF/VDOS, coordination numbers,…
- simulation-failure-triage
First-response triage for cross-code (LAMMPS/VASP/QE/MOOSE) simulation failures: classifies the failure signature (nonconvergence, NaN/Inf,…
- workflow-engine-mapper
Map computational materials tasks onto workflow engines such as atomate2, jobflow, AiiDA, pyiron, or a simple one-off script.
