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ms_gui_castep_current

Queue CASTEP calculations on the current GUI document using presets for energy, geometry optimization, phonons, DOS, band structure, charge density, and density difference.

Instructions

Queue a CASTEP calculation on the current GUI document. Supports Energy, GeometryOptimization, phonon/frequency, DOS, band structure, charge density, and density difference presets.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
coresNo
dryRunNo
qualityNoMedium
exportFileNo
confirmTokenNo
documentNameNo
extraSettingsNo
kPointQualityNoMedium
resultDocumentNoCASTEP.xsd
calculationNameNoCASTEP_Calculation
calculationTypeNoHigh-level CASTEP calculation preset.Energy

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.2.0-hardened.1

TDQS

B3/5.0
Behavior2/5

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

With no annotations, the description carries the full burden of behavioral disclosure, but it only says the tool 'queues' a calculation. It does not mention the dryRun default, the need for a confirmToken, whether submission is local or remote, what side effects occur, or what the agent should expect after invocation.

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 two short sentences with no filler. The main action is front-loaded, and the preset list is a compact, useful expansion of the calculationType semantics.

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

Completeness2/5

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

For a tool with 11 parameters, no annotations, and no output schema, this description is too thin. It gives a high-level purpose but omits crucial invocation context such as dry-run behavior, authorization token requirements, output document naming, and how extra settings are passed.

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

Parameters2/5

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

Schema description coverage is only 9%, so the description must compensate, but it only adds meaning for calculationType by listing preset names such as 'DOS' and 'band structure'. It does not explain important parameters like dryRun, confirmToken, exportFile, extraSettings, resultDocument, or kPointQuality, leaving most of the 11 parameters underdocumented.

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

Purpose4/5

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

The description clearly states the verb 'Queue', the resource 'current GUI document', and the engine 'CASTEP', which is enough to identify the tool's core purpose. It also lists supported calculation presets, but it does not explicitly name or contrast sibling tools, so it stops short of full differentiation.

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 phrase 'on the current GUI document' implies the intended context: run a CASTEP calculation on the active document. However, there is no explicit guidance about when to choose this tool over siblings like ms_castep, ms_gui_prepare_remote_castep_batch, or the other engine-specific current-document tools.

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