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heshamfs/materials-simulation-skills

24 skills · 4K combined installs

Skills from this source

#
Skill
Source
8W Activity
Installs
1
nonlinear-solvers Select and configure nonlinear solvers for root-finding f(x)=0, optimization min F(x), and least-squares problems — c…
heshamfs/materials-simulation-skills
202
2
numerical-stability Analyze numerical stability for time-dependent PDE simulations — check CFL and Fourier criteria, perform von Neumann …
heshamfs/materials-simulation-skills
198
3
simulation-orchestrator Orchestrate multi-simulation campaigns — generate parameter sweep configurations (grid, linspace, or Latin Hypercube …
heshamfs/materials-simulation-skills
198
4
mesh-generation Plan and evaluate mesh generation for numerical simulations — estimate grid resolution from physics scales (interface…
heshamfs/materials-simulation-skills
191
5
numerical-integration Select and configure time integration methods for ODE and PDE simulations — choose among explicit Runge-Kutta, BDF, R…
heshamfs/materials-simulation-skills
184
6
parameter-optimization Explore and optimize simulation parameters via design of experiments (DOE), sensitivity analysis, and optimizer selec…
heshamfs/materials-simulation-skills
183
7
simulation-validator Validate simulations across three stages — run pre-flight checks on configuration files (parameter ranges, required f…
heshamfs/materials-simulation-skills
183
8
post-processing Extract, analyze, and summarize simulation output data — pull spatial fields at specific timesteps, compute time-seri…
heshamfs/materials-simulation-skills
182
9
convergence-study Perform spatial and temporal convergence analysis for solution verification — compute observed convergence orders fro…
heshamfs/materials-simulation-skills
180
10
linear-solvers Select and configure linear solvers for Ax=b systems arising in numerical simulations — choose between direct (LU, Ch…
heshamfs/materials-simulation-skills
179
11
time-stepping Plan and control time-step policies for transient simulations — couple CFL and physics-based stability limits with ad…
heshamfs/materials-simulation-skills
178
12
slurm-job-script-generator Generate correct, copy-pasteable SLURM sbatch job scripts and sanity-check HPC resource requests — configure nodes, M…
heshamfs/materials-simulation-skills
177
13
performance-profiling Identify computational bottlenecks, analyze parallel scaling, estimate memory requirements, and generate optimization…
heshamfs/materials-simulation-skills
175
14
differentiation-schemes Select and apply numerical differentiation schemes for PDE and ODE discretization — generate finite-difference stenci…
heshamfs/materials-simulation-skills
174
15
ontology-mapper Map materials science terms, crystal structures, and sample descriptions to standardized ontology classes and propert…
heshamfs/materials-simulation-skills
170
16
ontology-validator Validate material sample annotations against ontology constraints — check that class names and property names exist i…
heshamfs/materials-simulation-skills
168
17
ontology-explorer Parse, navigate, and query materials science ontology structures — browse class hierarchies, inspect individual class…
heshamfs/materials-simulation-skills
165
18
benchmark-and-mms-planner Plan verification and validation campaigns for simulation codes using manufactured solutions, canonical benchmark pro…
heshamfs/materials-simulation-skills
140
19
md-analysis-planner Plan molecular dynamics post-processing for materials simulations, including RDF, MSD and diffusion, VACF/VDOS, coord…
heshamfs/materials-simulation-skills
138
20
simulation-failure-triage First-response triage for cross-code (LAMMPS/VASP/QE/MOOSE) simulation failures: classifies the failure signature (no…
heshamfs/materials-simulation-skills
138
21
hpc-runtime-doctor Diagnose HPC runtime and scheduler problems for materials simulations, including MPI/OpenMP/GPU layout, modules, CUDA…
heshamfs/materials-simulation-skills
137
22
fair-simulation-packager Create FAIR-minded reproducibility bundles for materials simulations by collecting input/output file inventories, has…
heshamfs/materials-simulation-skills
135
23
workflow-engine-mapper Map computational materials tasks onto workflow engines such as atomate2, jobflow, AiiDA, pyiron, or a simple one-off…
heshamfs/materials-simulation-skills
133
24
skill-evaluator Rigorously evaluate an Agent Skill end-to-end across ANY coding-agent CLI — verify its scripts emit the documented nu…
heshamfs/materials-simulation-skills
77