vasp-mcp

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scan_vasp_project

Read-onlyIdempotent

List every VASP calculation folder under a path and report run status, last energy(sigma->0), and whether relaxation met accuracy.

Instructions

List every VASP calculation folder below a path with a quick status.

For each folder with an INCAR or OUTCAR: finished, incomplete or not run, the last energy(sigma->0) and whether a relaxation reached the required accuracy. Use summarize_vasp_run on a folder for the full picture.

Tool call template

Replace each placeholder with a value matching the input schema. Only required parameters are included; add optional parameters as needed.

{
  "id": 1,
  "jsonrpc": "2.0",
  "method": "tools/call",
  "params": {
    "arguments": {
      "path": "<path>"
    },
    "name": "scan_vasp_project"
  }
}

Input Schema

Name	Required	Description	Default
`path`	Yes
`max_folders`	No

Schema Changelog

Changes observed during successful MCP inspections.

First observedv0.1.0Oct 17, 2026

TDQS

A4.1/5.0

Behavior4/5

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

Annotations already cover the safety profile (readOnly, idempotent, non-destructive, closed-world), so the description earns credit for going beyond them: it defines what qualifies for inclusion (folders containing an INCAR or OUTCAR) and what status it computes (finished/incomplete/not run, last energy(sigma->0), relaxation accuracy). It does not disclose what happens when the scan hits the max_folders limit, which is a real behavioral gap.

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?

Three short lines, front-loaded with the core action and scope, followed by what is reported and then the alternative tool. No filler sentences; every clause carries information.

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?

With no output schema, the description does the work of explaining what the agent gets back per folder, which is the most important thing here. The missing piece is truncation/limit behavior for max_folders, which an agent needs to interpret an incomplete-looking result.

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 0% and neither parameter is explained in the schema. The description implies the meaning of `path` ("below a path") but says nothing at all about `max_folders`, its default of 500, or what happens to folders beyond that cap, so the description fails to compensate for the coverage gap.

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?

States a specific verb (list/scan), a specific resource (VASP calculation folders), and the scope constraint (below a path, with a quick status). It also names the sibling summarize_vasp_run as the deeper alternative, so an agent can distinguish this overview tool from the per-folder detail tool without opening either schema.

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?

"Use summarize_vasp_run on a folder for the full picture" gives explicit routing to the alternative tool and implies this one is the cheap overview pass. There is no explicit when-not-to-use or statement about cost/scale limits, but the when-to-use context is clear.

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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