Agent-Skills.md

Agent Skills: Simulation Orchestrator

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.

UncategorizedID: HeshamFS/materials-simulation-skills/simulation-orchestrator

Repository

HeshamFS/materials-simulation-skills
HeshamFSLicense: Apache-2.0
262

Install this agent skill to your local

pnpm dlx add-skill https://github.com/HeshamFS/materials-simulation-skills/tree/HEAD/skills/simulation-workflow/simulation-orchestrator

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skills/simulation-workflow/simulation-orchestrator/SKILL.md

Skill Metadata

Name
simulation-orchestrator
Description
>

Simulation Orchestrator

Goal

Provide tools to manage multi-simulation campaigns: generate parameter sweeps, track job execution status, and aggregate results from completed runs.

Requirements

  • Python 3.10+
  • No external dependencies (uses Python standard library only)
  • Works on Linux, macOS, and Windows

Inputs to Gather

Before running orchestration scripts, collect from the user:

| Input | Description | Example | |-------|-------------|---------| | Base config | Template simulation configuration | base_config.json | | Parameter ranges | Parameters to sweep with bounds | dt:[1e-4,1e-2],kappa:[0.1,1.0] | | Sweep method | How to sample parameter space | grid, lhs, linspace | | Output directory | Where to store campaign files | ./campaign_001 | | Simulation command | Command to run each simulation | python sim.py --config {config} |

Decision Guidance

Choosing a Sweep Method

Need every combination (full factorial)?
├── YES → Use grid (warning: exponential growth with parameters)
└── NO → Is space-filling coverage needed?
    ├── YES → Use lhs (Latin Hypercube Sampling)
    └── NO → Use linspace for uniform sampling per parameter

| Method | Best For | Sample Count | |--------|----------|--------------| | grid | Low dimensions (1-3), need exact corners | n^d (exponential) | | linspace | 1D sweeps, uniform spacing | n per parameter | | lhs | High dimensions, space-filling | user-specified budget |

Campaign Size Guidelines

| Parameters | Grid Points Each | Total Runs | Recommendation | |------------|------------------|------------|----------------| | 1 | 10 | 10 | Grid is fine | | 2 | 10 | 100 | Grid acceptable | | 3 | 10 | 1,000 | Consider LHS | | 4+ | 10 | 10,000+ | Use LHS or DOE |

Script Outputs (JSON Fields)

| Script | Output Fields | |--------|---------------| | scripts/sweep_generator.py | configs, parameter_space, sweep_method, total_runs | | scripts/campaign_manager.py | campaign_id, status, jobs, progress | | scripts/job_tracker.py | job_id, status, start_time, end_time, exit_code | | scripts/result_aggregator.py | summary, statistics, best_run, failed_runs |

Workflow

Step 1: Generate Parameter Sweep

Create configurations for all parameter combinations:

python3 scripts/sweep_generator.py \
    --base-config base_config.json \
    --params "dt:1e-4:1e-2:5,kappa:0.1:1.0:3" \
    --method linspace \
    --output-dir ./campaign_001 \
    --json

Step 2: Initialize Campaign

Create campaign tracking structure:

python3 scripts/campaign_manager.py \
    --action init \
    --config-dir ./campaign_001 \
    --command "python sim.py --config {config}" \
    --json

Step 3: Track Job Status

Monitor running jobs:

python3 scripts/job_tracker.py \
    --campaign-dir ./campaign_001 \
    --update \
    --json

Step 4: Aggregate Results

Combine results from completed runs:

python3 scripts/result_aggregator.py \
    --campaign-dir ./campaign_001 \
    --metric objective_value \
    --json

CLI Examples

# Generate 5x3=15 runs varying dt (5 values) and kappa (3 values)
python3 scripts/sweep_generator.py \
    --base-config sim.json \
    --params "dt:1e-4:1e-2:5,kappa:0.1:1.0:3" \
    --method linspace \
    --output-dir ./sweep_001 \
    --json

# Generate LHS samples for 4 parameters with budget of 20 runs
python3 scripts/sweep_generator.py \
    --base-config sim.json \
    --params "dt:1e-4:1e-2,kappa:0.1:1.0,M:1e-6:1e-4,W:0.5:2.0" \
    --method lhs \
    --samples 20 \
    --output-dir ./lhs_001 \
    --json

# Check campaign status
python3 scripts/campaign_manager.py \
    --action status \
    --config-dir ./sweep_001 \
    --json

# Get summary statistics from completed runs
python3 scripts/result_aggregator.py \
    --campaign-dir ./sweep_001 \
    --metric final_energy \
    --json

Conversational Workflow Example

User: I want to run a parameter sweep on dt and kappa for my phase-field simulation. I want to try 5 values of dt between 1e-4 and 1e-2, and 4 values of kappa between 0.1 and 1.0.

Agent workflow:

  1. Calculate total runs: 5 x 4 = 20 runs
  2. Generate sweep configurations: 
    python3 scripts/sweep_generator.py \
    --base-config simulation.json \
    --params "dt:1e-4:1e-2:5,kappa:0.1:1.0:4" \
    --method linspace \
    --output-dir ./dt_kappa_sweep \
    --json
  3. Initialize campaign: 
    python3 scripts/campaign_manager.py \
    --action init \
    --config-dir ./dt_kappa_sweep \
    --command "python phase_field.py --config {config}" \
    --json
  4. After user runs simulations, aggregate results: 
    python3 scripts/result_aggregator.py \
    --campaign-dir ./dt_kappa_sweep \
    --metric interface_width \
    --json

Error Handling

| Error | Cause | Resolution | |-------|-------|------------| | Base config not found | Invalid file path | Verify base config file exists | | Invalid parameter format | Malformed param string | Use format name:min:max:count or name:min:max | | Output directory exists | Would overwrite | Use --force or choose new directory | | No completed jobs | No results to aggregate | Wait for jobs to complete or check for failures | | Metric not found | Result files missing field | Verify metric name in result JSON |

Integration with Other Skills

The simulation-orchestrator works with other simulation-workflow skills:

parameter-optimization          simulation-orchestrator
        │                              │
        │ DOE samples ────────────────>│ Generate configs
        │                              │
        │                              │ Run simulations
        │                              │
        │<──────────────────────────── │ Aggregate results
        │                              │
        │ Sensitivity analysis         │
        │ Optimizer selection          │

Typical Combined Workflow

  1. Use parameter-optimization/doe_generator.py to get sample points
  2. Use simulation-orchestrator/sweep_generator.py to create configs
  3. Run simulations (user's responsibility)
  4. Use simulation-orchestrator/result_aggregator.py to collect results
  5. Use parameter-optimization/sensitivity_summary.py to analyze

Security

Input Validation

  • Metric names are validated against [a-zA-Z_][a-zA-Z0-9_.]* to prevent traversal or injection via crafted keys
  • campaign_manager.py validates command templates to reject shell chaining operators (;, |, &, backticks, $)
  • --params format strings are parsed and validated (name:min:max:count with finite numeric bounds and positive integer counts)
  • --method is validated against a fixed allowlist (grid, linspace, lhs)
  • --samples is validated as a positive integer with an upper bound
  • --action is validated against a fixed allowlist (init, status)

File Access

  • sweep_generator.py reads a single base config file (JSON) specified by --base-config and writes generated configs to --output-dir
  • result_aggregator.py enforces a 10 MB file-size limit per result file, maximum JSON nesting depth, and strict numeric type checking (rejects bool, NaN, Inf)
  • All string values from result files are sanitized (truncated, control characters stripped) before surfacing them
  • Config paths interpolated into shell commands are validated against a safe-character allowlist and escaped with shlex.quote()

Tool Restrictions

  • Read: Used to inspect script source, references, base configs, and campaign status files
  • Write: Used to save generated sweep configs, campaign manifests, and aggregated results; writes are scoped to the user's working directory
  • Grep/Glob: Used to locate campaign files, result files, and search references
  • The skill's allowed-tools excludes Bash to prevent the agent from executing arbitrary commands when processing untrusted simulation outputs

Safety Measures

  • No eval(), exec(), or dynamic code generation
  • All subprocess calls use explicit argument lists (no shell=True)
  • Reduced tool surface (no Bash) limits the agent to read/write operations only
  • Command templates are validated but never executed by the skill itself; execution is the user's responsibility

Limitations

  • Not a job scheduler: Does not submit jobs to SLURM/PBS; generates configs and tracks status
  • No parallel execution: User must run simulations externally (can use GNU parallel, SLURM, etc.)
  • File-based tracking: Status tracked via files; no database or real-time monitoring
  • Local filesystem: Assumes all files accessible from local machine

References

  • references/campaign_patterns.md - Common campaign structures
  • references/sweep_strategies.md - Parameter sweep design guidance
  • references/aggregation_methods.md - Result aggregation techniques

Version History

  • v1.0.0 (2024-12-24): Initial release with sweep, campaign, tracking, and aggregation