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Nour-elhaq

SciMCP

by Nour-elhaq

lammps_parse_dump

Parse LAMMPS dump files to return trajectory frame summaries with atom positions, box dimensions, and metadata.

Instructions

Parse a LAMMPS dump file and return trajectory frame summaries.

Reads lammpstrj files and extracts atom positions, box dimensions, and metadata for each frame.

Args: filepath: Path to the LAMMPS dump file. max_frames: Maximum number of frames to parse (0 = all).

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
filepathYes
max_framesNo

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes
Behavior3/5

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

Without annotations, the description carries the full burden. It mentions that the tool reads files and extracts specific data, but does not disclose potential side effects (e.g., file access patterns, input format limitations, or error behavior). This is minimal but not inadequate.

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 concise and well-structured, starting with a one-sentence summary followed by a details paragraph and clean Args listing. Every sentence adds value without redundancy.

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 and the presence of an output schema, the description adequately covers the operation and parameters. It could mention limitations or performance considerations for large files, but overall it is complete enough.

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?

Both parameters (filepath and max_frames) are fully described in the docstring, including the special meaning of max_frames=0. Since schema description coverage is 0%, this is essential and well-handled.

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 parses LAMMPS dump files and returns trajectory frame summaries, with a specific verb and resource. This distinguishes it from sibling tools like lammps_parse_thermo, which handles thermo output.

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?

Usage is implied through 'Reads lammpstrj files' and the description of extracting atom positions and box dimensions, but there is no explicit statement about when to use this tool versus alternatives or when not to use it.

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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