skills/verification-validation/benchmark-and-mms-planner/SKILL.md
Plan verification and validation campaigns for simulation codes using manufactured solutions, canonical benchmark problems, grid/time refinement, uncertainty propagation, and pass/fail acceptance criteria. Use when an agent needs to prove a solver, model, or result is trustworthy rather than only plausible.
npx skillsauth add HeshamFS/materials-simulation-skills benchmark-and-mms-plannerInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
3 of 9 scanners reported clean
Some scanners were skipped, did not run, or reported a non-clean status. Review each row below.
Design a verification and validation plan before trusting simulation results. The skill helps agents choose manufactured solutions, benchmark cases, refinement protocols, uncertainty checks, and pass/fail criteria.
| Input | Description | Example |
|-------|-------------|---------|
| PDE or model class | Governing family | diffusion, elasticity, phase-field |
| Quantity of interest | Metric to validate | interface velocity, L2 temperature error |
| Dimension | 1, 2, or 3 | 2 |
| Expected order | Formal discretization order | 2 |
| Reference availability | Analytic, benchmark, or none | analytic |
| Risk level | Cost or consequence of wrong result | high |
scripts/benchmark_mms_planner.py emits inputs and results with:
verification_strategymms_planbenchmark_casesrefinement_protocolacceptance_criteriawarningsbenchmark_mms_planner.py --json.python3 skills/verification-validation/benchmark-and-mms-planner/scripts/benchmark_mms_planner.py \
--model diffusion \
--quantity "L2 error in temperature" \
--dimension 2 \
--expected-order 2 \
--reference analytic \
--risk high \
--json
This skill plans verification work; it does not run the solver or prove that a physical model is appropriate for an experiment.
Bash only to run its bundled script.references/vv_patterns.md for MMS, benchmark, and uncertainty planning notes.testing
Map computational materials tasks onto workflow engines such as atomate2, jobflow, AiiDA, pyiron, or a simple one-off script. Use when deciding how to structure a reproducible campaign, DAG, restart strategy, provenance record, storage layout, or migration path from ad hoc scripts to managed workflows.
development
Plan molecular dynamics post-processing for materials simulations, including RDF, MSD and diffusion, VACF/VDOS, coordination numbers, bond-angle distributions, stress-strain curves, equilibration detection, PBC unwrapping, and trajectory format choices. Use before writing MD analysis scripts or trusting trajectory-derived results.
development
Triage cross-code simulation failures and propose safe retry ladders for nonconvergence, NaN/Inf, exploding energies, unstable timesteps, pressure blow-up, missing potentials, bad pseudopotentials, corrupted output, and incomplete runs. Use when an agent sees a failed or suspicious materials simulation and needs a defensible first response.
documentation
Diagnose HPC runtime and scheduler problems for materials simulations, including MPI/OpenMP/GPU layout, modules, CUDA/Kokkos hints, scratch paths, walltime, job arrays, restart strategy, scheduler portability, and resource mismatch. Use when jobs fail, run slowly, get killed, or behave differently on a cluster than on a workstation.