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lichman0405

raspa-mcp

by lichman0405

preflight_workspace

Validates a simulation workspace before launch, checking input, force field, and molecule definition files for correctness. Returns errors and warnings to prevent simulation failures.

Instructions

Validate a workspace directory before launching simulate.

Checks:

  • simulation.input exists and passes validate_simulation_input

  • the CIF named by FrameworkName exists at frameworks//.cif

  • force_field.def exists and is in overwrite-rules format (NOT mixing)

  • force_field_mixing_rules.def exists and lists atom types

  • pseudo_atoms.def covers every atom type used by the mixing-rules file

  • each Component in simulation.input has a matching molecule .def

Returns {"ok": bool, "errors": [...], "warnings": [...], "findings": {...}}.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
work_dirYes
Behavior4/5

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

There are no annotations, so the description carries the full burden of behavioral disclosure. It lists specific validation checks (e.g., CIF existence, force field format) and explicitly returns `ok`, `errors`, `warnings`, and `findings`. While it does not mention side effects, the validation nature implies read-only behavior.

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 with a bulleted list of checks and a clear return format. It front-loads the primary purpose and avoids verbose or redundant text.

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 single-parameter validation tool, the description covers the complete behavior: checks performed and the response shape. Although no output schema exists, the explicit return structure and enumerated checks give the agent sufficient context to use the tool correctly.

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

Parameters3/5

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

The schema provides only `work_dir` with no description, and the description does not directly define this parameter's format or constraints. However, the first line clearly implies `work_dir` is the workspace directory to validate, adding meaning beyond the bare 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 clearly states the tool's function: 'Validate a workspace directory before launching simulate.' It uses a specific verb (Validate) and resource (workspace directory), and distinguishes itself from the sibling validate_simulation_input by covering the entire workspace rather than a single input.

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 specifies the tool is to be used 'before launching simulate,' providing clear context for when to invoke it. It does not explicitly mention alternatives or exclusions, but the broader validation scope is implicitly contrasted with the narrower validate_simulation_input.

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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