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by Nour-elhaq
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Python
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lammps_parse_thermo

Extract thermodynamic time-series data from LAMMPS output files by parsing log or thermo.dat files, retrieving columns such as step, temperature, and energy.

Instructions

Parse LAMMPS thermodynamic output and return time-series data.

Reads a LAMMPS log file or thermo.dat file and extracts columns like Step, Temp, PotEng, TotEng, Press, etc.

Args: filepath: Path to the LAMMPS thermo output file.

Tool call template

Replace each placeholder with a value matching the input schema. Only required parameters are included; add optional parameters as needed.

{
  "id": 1,
  "jsonrpc": "2.0",
  "method": "tools/call",
  "params": {
    "arguments": {
      "filepath": "<filepath>"
    },
    "name": "lammps_parse_thermo"
  }
}

Input Schema

NameRequiredDescriptionDefault
filepathYes

Output Schema

NameRequiredDescriptionDefault
resultYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.1.0

TDQS

A3.8/5.0
Behavior2/5

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

With no annotations, the description bears the full burden of disclosing behavioral traits. It only says 'return time-series data' without explaining the exact output structure, how malformed files are handled, or whether data is sorted. This leaves significant ambiguity for an agent invoking the tool.

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 brief and front-loaded with the action verb. It lists example columns for added context, and the 'Args' section is a minor redundancy but not wasteful. Every sentence contributes to understanding the tool's purpose.

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 simplicity (one parameter, output schema present), the description covers the essential action and input. It could mention how the returned time-series data is structured or how it differs from dump parsing, but the output schema likely fills that role. Overall it is adequate for a focused parser tool.

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 provides zero description coverage, but the description compensates by defining 'filepath' as 'Path to the LAMMPS thermo output file.' This gives the agent clear meaning for the only parameter, though it lacks details like supporting wildcards or relative/absolute paths.

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: parsing LAMMPS thermodynamic output and returning time-series data. It specifies the resource (log/thermo.dat files) and gives concrete column examples, distinguishing it from sibling tools like lammps_parse_dump which handles dump files.

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 implies usage by mentioning the input file types, but it does not explicitly state when to prefer this tool over alternatives such as lammps_parse_dump or lammps_file_summary. There are no exclusions or prerequisite conditions mentioned.

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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