Skip to main content
Glama

ms_castep

Run CASTEP calculations on input documents with presets for energy, geometry optimization, phonons, DOS, band structure, charge density, and density difference.

Instructions

Run a CASTEP task or preset calculation on an input document located under the MS-MCP work root. Presets include Energy, GeometryOptimization, Frequency/phonons, DOS, band structure, charge density, and density difference.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
taskNoCASTEP task name or high-level preset. Presets are mapped to the correct CASTEP task and property settings.Energy
coresNo
dryRunNo
projectNo
settingsNo
confirmTokenNo
inputDocumentYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.2.0-hardened.1

TDQS

C2.7/5.0
Behavior2/5

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

With no annotations provided, the description carries the full burden of disclosing side effects, but it only says the tool 'Run[s]' calculations. It does not mention whether jobs are submitted, whether files are created or modified, the meaning of the default dryRun=true, or whether a confirmToken is needed. This is a significant gap for a tool that likely executes computational workloads.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is a single, front-loaded sentence with no fluff, and the core action is stated immediately. However, it is so brief that it misses important behavioral context, so it is concise but not optimally informative for the tool's complexity.

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 7 parameters, no output schema, and no annotations, this description is incomplete. It lacks essential details about dryRun behavior, project file handling, settings structure, confirmToken requirements, and what the tool returns or changes, making it insufficient for an agent to invoke it correctly in varied situations.

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 very low (14%), so the description must compensate, but it only adds meaning for inputDocument ('located under the MS-MCP work root') and partially for task by listing preset names. It provides no explanation for cores, dryRun, project, settings, or confirmToken, leaving most parameters underspecified.

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 'Run' and the resource 'CASTEP task or preset calculation on an input document', which is specific and actionable. It names the main presets, helping an agent understand the tool's scope, though it does not explicitly contrast with sibling tools like ms_gui_castep_current or ms_remote_castep_batch.

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

Usage Guidelines2/5

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

The description gives no guidance on when to use this tool versus alternatives such as GUI-based CASTEP tools or remote job preparation tools. It only implies usage by describing what the tool does, leaving the agent to infer context without any when-not-to-use or alternative routing.

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