Diesen Prompt kopieren und in den verwendeten KI-Assistenten einfügen.
Follow https://skillsmp.com/skill-install/prompt.md to install Agent Skills from https://github.com/HeshamFS/materials-simulation-skills.README des Repositorys wird geladen…
A collection of domain instructions and Python tools for numerical methods and computational materials science.
Choose the individual Skill that matches the scientific question. The README separates core numerical methods, simulation workflows, HPC deployment, validation, data management and materials ontology tasks.
Describe the simulation problem and provide the relevant quantities or outputs. One source-provided starting request is:
Use convergence-study to check if my mesh is in the asymptotic range:
h = 0.4, 0.2, 0.1 gave stress = 98.5, 99.6, 99.9 MPa.
For a parameter campaign, the verified simulation-orchestrator example instead gathers a base config, parameter ranges, sampling method, output directory and external solver command.
Conditions and tools depend on the selected Skill. The inspected orchestrator generates configurations and aggregates results; it does not submit scheduler jobs or run the simulations for the user. Its tracking file alone is not proof of a successful physical simulation. The README’s test and evaluation claims are the project’s reports, rather than a guarantee for a user’s solver.
The materials-simulation-skills repository provides AI agents with workflows for numerical stability, convergence, and simulation accuracy rather than just running code.
Es werden 24 von 24 gesammelten Skills angezeigt.
Perform spatial and temporal convergence analysis for solution verification — compute observed convergence orders from grid or timestep refinement studies, apply Richardson extrapolation to estimate discretization error, and calculate the Grid Convergence…
Quellsprache: Englisch
Select and apply numerical differentiation schemes for PDE and ODE discretization — generate finite-difference stencils at arbitrary order and accuracy, choose between central, upwind, compact (Pade), and spectral methods, handle boundary stencils, and…
Quellsprache: Englisch
Select and configure linear solvers for Ax=b systems arising in numerical simulations — choose between direct (LU, Cholesky) and iterative (CG, GMRES, BiCGSTAB, MINRES) methods, analyze sparsity patterns and matrix conditioning, recommend preconditioners…
Quellsprache: Englisch
Plan and evaluate mesh generation for numerical simulations — estimate grid resolution from physics scales (interface width, boundary layers, wavelengths), check aspect ratios and skewness against quality thresholds, choose between structured, unstructured,…
Quellsprache: Englisch
Select and configure nonlinear solvers for root-finding f(x)=0, optimization min F(x), and least-squares problems — choose among Newton, Newton-Krylov, quasi-Newton (BFGS, L-BFGS), Broyden, Anderson acceleration, and Levenberg-Marquardt methods, configure…
Quellsprache: Englisch
Select and configure time integration methods for ODE and PDE simulations — choose among explicit Runge-Kutta, BDF, Rosenbrock, and Adams families, set relative and absolute error tolerances, implement adaptive step-size control with P/PI step-size…
Quellsprache: Englisch
Analyze numerical stability for time-dependent PDE simulations — check CFL and Fourier criteria, perform von Neumann stability analysis, detect stiffness, evaluate matrix conditioning, and recommend explicit vs implicit time-stepping schemes. Use when…
Quellsprache: Englisch
Plan and control time-step policies for transient simulations — couple CFL and physics-based stability limits with adaptive stepping, ramp initial transients through sharp gradients or phase changes, schedule output intervals and checkpoint cadence, and plan…
Quellsprache: Englisch
Create FAIR-minded reproducibility bundles for materials simulations by collecting input/output file inventories, hashes, units, engine versions, structure identifiers, provenance, and NOMAD/OPTIMADE/Materials Project friendly metadata. Use before publishing,…
Quellsprache: Englisch
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 an…
Quellsprache: Englisch
Generate correct, copy-pasteable SLURM sbatch job scripts and sanity-check HPC resource requests — configure nodes, MPI tasks, OpenMP threads, memory (per-node or per-cpu), GPUs, walltime, partitions, modules, and environment variables, with automatic…
Quellsprache: Englisch
Rigorously evaluate an Agent Skill end-to-end across ANY coding-agent CLI — verify its scripts emit the documented numbers (deterministic checks), test whether its description triggers on the right prompts, and measure whether an agent following the SKILL.md…
Quellsprache: Englisch
Parse, navigate, and query materials science ontology structures — browse class hierarchies, inspect individual classes and their properties, look up object and data property definitions with domain/range, search for ontology terms by keyword, and parse or…
Quellsprache: Englisch
Map materials science terms, crystal structures, and sample descriptions to standardized ontology classes and properties — resolve natural-language concepts to ontology entries with confidence scores, translate Bravais lattice types, space groups, and lattice…
Quellsprache: Englisch
Validate material sample annotations against ontology constraints — check that class names and property names exist in the ontology, verify domain and range consistency for object property relationships, assess annotation completeness (required, recommended,…
Quellsprache: Englisch
First-response triage for cross-code (LAMMPS/VASP/QE/MOOSE) simulation failures: classifies the failure signature (nonconvergence, NaN/Inf, exploding energy, unstable timestep, pressure blow-up, missing potentials/pseudopotentials, memory exhaustion, process…
Quellsprache: Englisch
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…
Quellsprache: Englisch
Explore and optimize simulation parameters via design of experiments (DOE), sensitivity analysis, and optimizer selection — generate Latin Hypercube, quasi-random, or factorial sample plans, rank parameter influence with sensitivity scores, recommend Bayesian…
Quellsprache: Englisch
Identify computational bottlenecks, analyze parallel scaling, estimate memory requirements, and generate optimization recommendations for materials simulations — parse timing logs to find dominant phases (solver, assembly, I/O), evaluate strong and weak…
Quellsprache: Englisch
Extract, analyze, and summarize simulation output data — pull spatial fields at specific timesteps, compute time-series trends and detect steady state, extract line profiles through the domain, generate statistical summaries and distributions, calculate…
Quellsprache: Englisch
Orchestrate multi-simulation campaigns — generate parameter sweep configurations (grid, linspace, or Latin Hypercube sampling), initialize and track batch job campaigns, monitor job completion status, and aggregate results with summary statistics across all…
Quellsprache: Englisch
Validate simulations across three stages — run pre-flight checks on configuration files (parameter ranges, required fields, disk space), monitor runtime logs for residual growth, NaN/Inf, and adaptive dt collapse, and perform post-flight validation of results…
Quellsprache: Englisch
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…
Quellsprache: Englisch
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…
Quellsprache: Englisch
Die README konnte nicht geladen werden. Die Skills des Repositorys lassen sich unten weiterhin ansehen.