Skip to main content
Glama
Sign In
vasp-mcp

vasp-mcp

by NabKh
OverviewSchemaSourceRelated ServersDiscussionsAdmin
Python
Local

summarize_vasp_run

Read-onlyIdempotent

Summarize VASP calculation results from a folder, reporting convergence, final energies, forces, band gaps, warnings, and errors.

Instructions

Summarize what happened in one VASP calculation folder.

Reads OUTCAR (or OSZICAR), vasprun.xml and the job's standard output. Reports whether the job finished, whether the electronic and ionic loops converged, the final energies, the largest force on a free atom, pressure, Fermi level, magnetisation, MD temperatures, the band gap per spin channel, VASP warnings, known error messages, and a plain list of problems.

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": "summarize_vasp_run"
  }
}

Input Schema

NameRequiredDescriptionDefault
pathYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.1.0

TDQS

A4.1/5.0
Behavior4/5

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

Annotations already declare readOnly/idempotent/non-destructive, so the safety profile is covered; the description adds genuinely new behavioral context by naming the exact files consumed and the failure signals it surfaces (warnings, known errors, problem list). It does not mention behavior when files are absent or malformed.

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?

Front-loaded purpose sentence followed by a compact enumeration of inputs and outputs. The long reported-quantity list is dense but earns its place given there is no output schema to document return values.

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 read-only tool with no output schema, the description substitutes well by enumerating the return contents (convergence, energies, forces, pressures, warnings, errors, problem list). Only edge-case behavior on missing/unreadable files is left unaddressed.

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

Parameters4/5

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

Schema coverage is 0%, so the description must carry the burden, and 'one VASP calculation folder' clarifies that the single 'path' parameter is a directory rather than a file. It stops short of stating whether the path is absolute or relative to the server's cwd.

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?

Specific verb+resource: 'Summarize what happened in one VASP calculation folder.' It also enumerates the artifacts analyzed (OUTCAR/OSZICAR, vasprun.xml, stdout) and the reported quantities, clearly separating it from sibling readers like read_vasp_inputs or scan_vasp_project.

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 phrase 'one VASP calculation folder' implies a single-run scope in contrast to a project-wide scanner, but there is no explicit when-to-use statement, no prerequisites, and no named alternative for multi-run workflows. Usage is inferable but not stated.

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

Deploy Server

Other Tools