heshamfs/materials-simulation-skills
24 skills · 3,253 total installs
$npx skills add heshamfs/materials-simulation-skillsSkillInstalls
nonlinear-solversSelect and configure nonlinear solvers for root-finding f(x)=0, optimization min F(x), and least-squares problems — choose among Newton, Newton-Krylov,…simulation-orchestratorOrchestrate multi-simulation campaigns — generate parameter sweep configurations (grid, linspace, or Latin Hypercube sampling), initialize and track batch job…numerical-stabilityAnalyze numerical stability for time-dependent PDE simulations — check CFL and Fourier criteria, perform von Neumann stability analysis, detect stiffness,…mesh-generationPlan and evaluate mesh generation for numerical simulations — estimate grid resolution from physics scales (interface width, boundary layers, wavelengths),…numerical-integrationSelect and configure time integration methods for ODE and PDE simulations — choose among explicit Runge-Kutta, BDF, Rosenbrock, and Adams families, set…post-processingExtract, analyze, and summarize simulation output data — pull spatial fields at specific timesteps, compute time-series trends and detect steady state, extract…linear-solversSelect and configure linear solvers for Ax=b systems arising in numerical simulations — choose between direct (LU, Cholesky) and iterative (CG, GMRES,…parameter-optimizationExplore and optimize simulation parameters via design of experiments (DOE), sensitivity analysis, and optimizer selection — generate Latin Hypercube,…slurm-job-script-generatorGenerate correct, copy-pasteable SLURM sbatch job scripts and sanity-check HPC resource requests — configure nodes, MPI tasks, OpenMP threads, memory (per-node…convergence-studyPerform spatial and temporal convergence analysis for solution verification — compute observed convergence orders from grid or timestep refinement studies,…simulation-validatorValidate simulations across three stages — run pre-flight checks on configuration files (parameter ranges, required fields, disk space), monitor runtime logs…time-steppingPlan and control time-step policies for transient simulations — couple CFL and physics-based stability limits with adaptive stepping, ramp initial transients…differentiation-schemesSelect and apply numerical differentiation schemes for PDE and ODE discretization — generate finite-difference stencils at arbitrary order and accuracy, choose…performance-profilingIdentify computational bottlenecks, analyze parallel scaling, estimate memory requirements, and generate optimization recommendations for materials simulations…ontology-mapperMap materials science terms, crystal structures, and sample descriptions to standardized ontology classes and properties — resolve natural-language concepts to…ontology-validatorValidate material sample annotations against ontology constraints — check that class names and property names exist in the ontology, verify domain and range…ontology-explorerParse, navigate, and query materials science ontology structures — browse class hierarchies, inspect individual classes and their properties, look up object…benchmark-and-mms-plannerPlan verification and validation campaigns for simulation codes using manufactured solutions, canonical benchmark problems, grid/time refinement, uncertainty…md-analysis-plannerPlan molecular dynamics post-processing for materials simulations, including RDF, MSD and diffusion, VACF/VDOS, coordination numbers, bond-angle distributions,…simulation-failure-triageFirst-response triage for cross-code (LAMMPS/VASP/QE/MOOSE) simulation failures: classifies the failure signature (nonconvergence, NaN/Inf, exploding energy,…hpc-runtime-doctorDiagnose HPC runtime and scheduler problems for materials simulations, including MPI/OpenMP/GPU layout, modules, CUDA/Kokkos hints, scratch paths, walltime,…fair-simulation-packagerCreate FAIR-minded reproducibility bundles for materials simulations by collecting input/output file inventories, hashes, units, engine versions, structure…workflow-engine-mapperMap computational materials tasks onto workflow engines such as atomate2, jobflow, AiiDA, pyiron, or a simple one-off script.skill-evaluatorRigorously evaluate an Agent Skill end-to-end across ANY coding-agent CLI — verify its scripts emit the documented numbers (deterministic checks), test whether…