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lichman0405

raspa-mcp

by lichman0405

parse_raspa_output

Parse RASPA2 output files to extract loading, Henry coefficients, void fraction, and energies as structured JSON, including isotherm tables.

Instructions

Parse RASPA2 output files and return structured results as JSON.

Extracts: loading (mol/kg, mg/g, cm³STP/g), Henry coefficients, void fraction, energies (including Qst and mu_ex), and builds an isotherm table if multiple pressure points are detected.

Args: output_dir: Path to the Output directory produced by RASPA2, typically '/Output/System_0/'.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
output_dirYes
Behavior4/5

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

With no annotations provided, the description carries the full burden of behavioral disclosure. It explains that it returns structured JSON, lists the extracted data, and notes a conditional behavior ('builds an isotherm table if multiple pressure points are detected'). It does not explicitly state that the tool is read-only, but this is strongly implied by 'Parse', and the absence of side-effect warnings is acceptable for a parser.

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 and efficient: it opens with a one-sentence summary, then uses a bullet-like list for extracted data, and a clear Args block for the parameter. Every sentence adds value, with no fluff or redundancy. It is appropriately sized for a tool with a single parameter.

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?

For a simple tool with one parameter and no output schema or annotations, the description is quite complete: it states the purpose, the exact data extracted, the return format (JSON), and the parameter semantics. It could have added a bit more detail about expected directory structure or error behavior, but the provided information is 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.

Parameters5/5

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

The input schema has only one parameter (output_dir) with no description, and the schema description coverage is 0%. The description compensates fully by providing a dedicated Args section that explains the parameter's meaning ('Path to the Output directory produced by RASPA2') and gives a concrete example path, making the parameter's semantics clear beyond the raw schema.

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 starts with a specific verb 'Parse' and a clear resource 'RASPA2 output files', and specifies that it returns structured JSON. It goes on to list the exact extracted quantities (loading, Henry coefficients, void fraction, energies, isotherm table), which clearly differentiates it from sibling parse tools like parse_rdf_output, parse_msd_output, parse_ti_output, and parse_density_grid.

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 description clearly indicates this tool is for parsing RASPA2 output directories, and the Args section specifies the typical path ('<workdir>/Output/System_0/'). It doesn't explicitly mention when not to use it or name alternatives, but the specificity of 'RASPA2 output files' makes the intended use case unambiguous, and the sibling list includes other parse tools for different data types.

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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