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Nour-elhaq

SciMCP

by Nour-elhaq

lammps_shear_sweep

Generate LAMMPS input scripts for a shear-rate sweep, creating one script per rate to analyze viscosity, shear thinning/thickening, and rheological behavior.

Instructions

Generate LAMMPS input scripts for a shear-rate sweep.

Creates one input script per shear rate to study rheological behavior, shear thinning/thickening, and viscosity as a function of shear rate.

Args: shear_rates: JSON array of shear rates to simulate. atoms_per_side: Number of unit cells per side. lattice_spacing: Lattice constant. potential: Interatomic potential type. temperature: Simulation temperature. n_equilibrate: Number of equilibration steps. n_production: Number of production steps. shear_direction: Shear plane (xy, xz, yz). output_dir: Directory to write scripts.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
potentialNolj
output_dirNoshear_sweep
shear_ratesNo[0.0001, 0.0005, 0.001, 0.005, 0.01]
temperatureNo
n_productionNo
n_equilibrateNo
atoms_per_sideNo
lattice_spacingNo
shear_directionNoxy

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes
Behavior3/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

No annotations are provided, so the description must fully disclose behavior. It states that it creates one input script per shear rate and mentions output_dir for writing scripts, but does not disclose potential side effects like file overwriting, directory creation, or preconditions (e.g., requiring LAMMPS or potential files). This is a generation tool, but the description stops short of revealing all behavioral traits.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness5/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is front-loaded with a clear one-sentence purpose, followed by a brief elaboration and a complete parameter list. Every sentence serves a purpose—no fluff or repetition of schema defaults. The structure is efficient and scannable.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Given the tool's complexity (9 parameters, no annotations, but an output schema exists), the description covers the core purpose, parameter semantics, and basic output behavior. It lacks details on directory structure or script contents, but these are not strictly necessary given the output schema and clear purpose. The description is well-rounded and sufficient for an agent to select and invoke the tool correctly.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters4/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

The schema has zero description coverage, so the description's Args list is the only semantic source. It provides meaningful explanations for all 9 parameters (e.g., shear_rates as 'JSON array of shear rates to simulate', shear_direction with valid planes). While some descriptions are terse (e.g., 'potential' without allowed values), they do add value beyond the schema's bare property names.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description clearly states the tool's function: 'Generate LAMMPS input scripts for a shear-rate sweep.' It then elaborates on creating one script per shear rate to study rheology, distinguishing it from sibling tools like generic input generation. This is a specific verb+resource+scope, fully differentiating it from siblings.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines4/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The purpose is clear, and the description implies use for shear-rate sweep studies. However, it does not explicitly contrast with alternatives (e.g., lammps_generate_input for single simulations) or provide when-not-to-use guidance. The context is clear but lacks exclusionary details, matching 'clear context, no exclusions.'

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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