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Nour-elhaq

SciMCP

by Nour-elhaq

lammps_generate_workflow

Create a multi-step LAMMPS input script that sequentially runs minimization, equilibration, and production phases.

Instructions

Generate a multi-step LAMMPS workflow (minimize → equilibrate → production).

Creates a complete input script with three sequential phases:

  1. Energy minimization (optional)

  2. Equilibration (NVT or NPT)

  3. Production run (with optional shear)

Args: atoms_per_side: Number of unit cells per side. lattice_spacing: Lattice constant. potential: Interatomic potential type. epsilon: LJ energy parameter. sigma: LJ length parameter. cutoff: Pair potential cutoff. timestep: Integration timestep. n_minimize_steps: Number of minimization steps (0 to skip). n_equilibrate_steps: Number of equilibration steps. equilibrate_temp: Temperature for equilibration. equilibrate_ensemble: Ensemble for equilibration. n_production_steps: Number of production steps. production_temp: Temperature for production. production_ensemble: Ensemble for production. production_pressure: Pressure for production (if NPT). apply_shear: Apply shear during production. shear_rate: Shear strain rate. shear_direction: Shear plane (xy, xz, yz). dump_freq: Dump frequency during production. thermo_freq: Thermodynamic output frequency. output_file: Optional file path to write the script.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
sigmaNo
cutoffNo
epsilonNo
timestepNo
dump_freqNo
potentialNolj
shear_rateNo
apply_shearNo
output_fileNo
thermo_freqNo
atoms_per_sideNo
lattice_spacingNo
production_tempNo
shear_directionNoxy
equilibrate_tempNo
n_minimize_stepsNo
n_production_stepsNo
n_equilibrate_stepsNo
production_ensembleNonvt
production_pressureNo
equilibrate_ensembleNonvt

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes
Behavior2/5

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

No annotations are provided, so the description carries the full burden of behavioral disclosure. It describes the phases and optional shear but does not clarify whether the script is returned as a string or written to output_file, nor any side effects or requirements. The mention of output_file hints at file writing but leaves behavior unclear.

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 well-structured with a concise intro, a numbered phase list, and a clear parameter definition section. Despite listing 21 parameters, it remains readable and front-loads the core purpose without unnecessary verbosity.

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?

The description covers the multi-phase workflow and all arguments, making it fairly complete for a complex generator. However, it does not explicitly explain the return value or file-writing behavior beyond output_file, and lacks tool-selection context. The existence of an output schema mitigates the return value gap, so a 4 is appropriate.

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

Parameters5/5

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

Schema description coverage is 0%, and the description compensates with a complete Args list that explains all 21 parameters in plain language. It adds conditional context such as 'if NPT' for production_pressure and '0 to skip' for n_minimize_steps, which goes far beyond the schema's type/default information.

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 opens with 'Generate a multi-step LAMMPS workflow (minimize → equilibrate → production)', clearly stating the verb and resource. The three-phase breakdown distinguishes it from sibling tools like lammps_generate_input, which likely handles simpler input generation.

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

Usage Guidelines3/5

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

The description clearly implies use for multi-step workflows with its phase list, but it does not explicitly state when to choose this tool over lammps_generate_input or other siblings. No exclusions or alternative recommendations are provided, leaving usage context implicit.

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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