HeshamFS
@HeshamFS
Public Skills
simulation-orchestrator
by HeshamFS
Orchestrate multi-simulation campaigns including parameter sweeps, batch jobs, and result aggregation. Use for running parameter studies, managing simulation batches, tracking job status, combining results from multiple runs, or automating simulation workflows.
numerical-integration
by HeshamFS
Select and configure time integration methods for ODE/PDE simulations. Use when choosing explicit/implicit schemes, setting error tolerances, adapting time steps, diagnosing integration accuracy, planning IMEX splitting, or handling stiff/non-stiff coupled systems.
ontology-explorer
by HeshamFS
Parse, navigate, and query materials science ontology structure (classes, properties, hierarchy). Use when exploring an ontology like CMSO, understanding class relationships, finding properties for a given class, or searching for ontology terms related to a materials science concept. Supports OWL/XML format from the OCDO ecosystem (CMSO, ASMO, CDCO, PODO, PLDO, LDO).
ontology-mapper
by HeshamFS
Map materials science terms, crystal structures, and sample descriptions to ontology classes and properties. Supports any ontology registered in ontology_registry.json. Use when translating natural-language material descriptions to ontology terms, annotating simulation inputs with ontology metadata, or mapping crystal parameters (space group, Bravais lattice, lattice constants) to standardized ontology representations.
ontology-validator
by HeshamFS
Validate material sample annotations and data structures against ontology constraints. Use when checking if CMSO annotations are correct, verifying that required properties are present, or validating that object property relationships have consistent domain and range. Catches unknown classes, unknown properties, domain mismatches, and missing required fields.
slurm-job-script-generator
by HeshamFS
Generate SLURM sbatch job scripts and sanity-check HPC resource requests (nodes, tasks, CPUs, memory, GPUs) for simulation runs. Use when preparing submission scripts, deciding MPI vs MPI+OpenMP layouts, standardizing #SBATCH directives, or debugging job launch configuration (sbatch/srun).
parameter-optimization
by HeshamFS
Explore and optimize simulation parameters via design of experiments (DOE), sensitivity analysis, and optimizer selection. Use for calibration, uncertainty studies, parameter sweeps, LHS sampling, Sobol analysis, surrogate modeling, or Bayesian optimization setup.
convergence-study
by HeshamFS
Spatial and temporal convergence analysis with Richardson extrapolation and Grid Convergence Index (GCI) for solution verification
nonlinear-solvers
by HeshamFS
Select and configure nonlinear solvers for f(x)=0 or min F(x). Use for Newton methods, quasi-Newton (BFGS, L-BFGS), Broyden, Anderson acceleration, diagnosing convergence issues, choosing line search vs trust region, and analyzing Jacobian quality.
performance-profiling
by HeshamFS
Identify computational bottlenecks, analyze scaling behavior, estimate memory requirements, and receive optimization recommendations for any computational simulation. Use when simulations are slow, investigating parallel efficiency, planning resource allocation, or seeking performance improvements through timing analysis, scaling studies, memory profiling, or bottleneck detection.
linear-solvers
by HeshamFS
Select and configure linear solvers for systems Ax=b in dense and sparse problems. Use when choosing direct vs iterative methods, diagnosing convergence issues, estimating conditioning, selecting preconditioners, or debugging stagnation in GMRES/CG/BiCGSTAB.
post-processing
by HeshamFS
Extract, analyze, and visualize simulation output data. Use for field extraction, time series analysis, line profiles, statistical summaries, derived quantity computation, result comparison to references, and automated report generation from simulation results.
simulation-validator
by HeshamFS
Validate simulations before, during, and after execution. Use for pre-flight checks, runtime monitoring, post-run validation, diagnosing failed simulations, checking convergence, detecting NaN/Inf, or verifying mass/energy conservation.
differentiation-schemes
by HeshamFS
Select and apply numerical differentiation schemes for PDE/ODE discretization. Use when choosing finite difference/volume/spectral schemes, building stencils, handling boundaries, estimating truncation error, or analyzing dispersion and dissipation.
numerical-stability
by HeshamFS
Analyze and enforce numerical stability for time-dependent PDE simulations. Use when selecting time steps, choosing explicit/implicit schemes, diagnosing numerical blow-up, checking CFL/Fourier criteria, von Neumann analysis, matrix conditioning, or detecting stiffness in advection/diffusion/reaction problems.
time-stepping
by HeshamFS
Plan and control time-step policies for simulations. Use when coupling CFL/physics limits with adaptive stepping, ramping initial transients, scheduling outputs/checkpoints, or planning restart strategies for long runs.
mesh-generation
by HeshamFS
Plan and evaluate mesh generation for numerical simulations. Use when choosing grid resolution, checking aspect ratios/skewness, estimating mesh quality constraints, or planning adaptive mesh refinement for PDE discretization.