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christopher2lllp3t-cell

materials-studio-mcp-moc

ms_prepare_castep_pl_package

Prepare hash-bound CASTEP PL/XSD folders for materials simulations, optionally integrating an adaptive plan for reproducible workflow.

Instructions

Prepare hash-bound CASTEP PL/XSD folders, optionally bound to an adaptive plan.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
coresNo
spinsYes
cutoffNo
dry_runNo
smearingNo
input_xsdYes
spin_modeNofixed
allow_localNo
diis_historyNo
input_sha256Yes
adaptive_planNo
max_scf_cyclesNo
scf_convergenceNo
calculation_nameYes
output_directoryYes
dispersion_methodNoTS
force_convergenceNo
spin_mixing_amplitudeNo
optimization_algorithmNoBFGS
max_geometry_iterationsNo
density_mixing_amplitudeNo

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior2/5

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

With no annotations, the description does not disclose side effects, whether it writes to disk, the meaning of 'hash-bound', or any constraints; it merely restates an action without behavioral detail.

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?

One short sentence, front-loaded with the action verb, no filler; it is minimal but effective in structure.

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

Completeness1/5

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

Despite 21 parameters and a complex operation, the description is only 10 words and fails to explain the package structure, the role of the adaptive plan, or how inputs like input_xsd and spins relate to the task; an output schema exists but cannot substitute for usage context.

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

Parameters1/5

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

The description does not explain any of the 21 parameters, and schema coverage is 0%, leaving the agent to infer meaning from names alone; for a tool with 5 required parameters, this is a significant gap.

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 uses a specific verb 'prepare' and names the resource 'hash-bound CASTEP PL/XSD folders', making the core function clear. However, it does not differentiate from sibling tools like ms_prepare_castep_standalone_inputs, which could cause selection ambiguity.

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 context (preparing CASTEP package folders) but provides no explicit guidance on when to choose this over similar prepare tools, nor any exclusions or prerequisites.

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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