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.
EnglishCreate 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, sharing, archiving, or handing simulation results to another agent.
EnglishDiagnose 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.
EnglishPlan 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.
EnglishTriage 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.
EnglishMap 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.
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AGENT SKILLS ATLASIncludes Benchmark and Mms Planner, Fair Simulation Packager, Hpc Runtime Doctor, and other workflows.
Claude Code
Codex
Cursor
GitHub Copilot
Gemini CLISupported by the Atlas install prompt. Skill-specific requirements vary.
Pack stats
What’s included
Benchmark and Mms Planner
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.
Fair Simulation Packager
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, sharing, archiving, or handing simulation results to another agent.
Hpc Runtime Doctor
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.
Markdown Analysis Planner
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.
Simulation Failure Triage
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.
Workflow Engine Mapper
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.
Quick start
- Choose your skills. Select individual skills above, or choose the entire pack.
- Copy the install prompt. Use Copy install prompt above the list.
- Send it to your agent. Paste into your coding agent’s chat. Your agent reviews the source and guides the setup.
Try it with your agent
After installation, start with a request like:
Use the Benchmark and Mms Planner skill to help with my task.
Ask me for the context you need before getting started.Requirements & license
- A coding agent that can access your project files and install skills.
- Your agent checks each skill’s instructions, dependencies, and permissions during setup.
- Reported license for the skills shown: Apache-2.0. The author’s terms apply.