Skip to main content
Glama
vasp-mcp

vasp-mcp

by NabKh

read_vasp_inputs

Read-onlyIdempotent

Parse VASP calculation inputs—INCAR tags, structure, POTCAR datasets, and k-points—from a folder path to verify settings before submitting a job.

Instructions

The parsed inputs of one calculation: INCAR tags, structure, POTCAR datasets and k-points.

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": "read_vasp_inputs"
  }
}

Input Schema

NameRequiredDescriptionDefault
pathYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.1.0

TDQS

C2.8/5.0
Behavior3/5

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

Annotations already declare readOnlyHint, idempotentHint, destructiveHint=false and openWorldHint=false, so the safety profile is covered. The description adds genuine value by enumerating what is returned (INCAR/structure/POTCAR/k-points), which is the only source for return content since no output schema exists, but it says nothing about failure modes (e.g., malformed or missing input files) or scoping.

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?

One compact sentence that front-loads the resource and enumerates the returned artifacts without filler. The fragment style is terse but every word carries content.

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

Completeness3/5

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

For a single-parameter read tool with full safety annotations and no output schema, the description covers the return payload adequately, which is the main gap structured fields would otherwise fill. It remains incomplete on the one required parameter and on error/edge-case behavior.

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 the single 'path' parameter has no description anywhere. The description does not compensate — it never indicates what the path points to (a calculation directory? an INCAR file?) nor any expected format, leaving a required parameter semantically opaque.

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

Purpose3/5

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

The description names a specific resource — the parsed inputs (INCAR tags, structure, POTCAR datasets, k-points) of one calculation — but is phrased as a noun fragment rather than a verb+resource statement, so the action ('read') must be inferred from the name. It also gives no differentiation from siblings like check_vasp_inputs or summarize_vasp_run, which plausibly surface overlapping data.

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?

There is no when-to-use guidance, no prerequisites, and no mention of the sibling tools. An agent cannot tell from the description whether this should be preferred over check_vasp_inputs or summarize_vasp_run, nor when it is appropriate.

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