Skip to main content
Glama
Sign In
vasp-mcp

vasp-mcp

by NabKh
OverviewSchemaSourceRelated ServersDiscussionsAdmin
Python
Local

check_vasp_inputs

Read-onlyIdempotent

Validate VASP inputs (INCAR, POSCAR, POTCAR, KPOINTS) for common mistakes before job submission; reports rule IDs, severity, explanations, and VASP wiki links.

Instructions

Check the VASP inputs (INCAR, POSCAR, POTCAR, KPOINTS) in a folder for common mistakes.

If the folder has no INCAR, every calculation folder below it is checked. Each finding has a rule ID, a severity (error, warning or info), the INCAR line, an explanation and the VASP wiki page it is based on.

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": "check_vasp_inputs"
  }
}

Input Schema

NameRequiredDescriptionDefault
pathYes
ignoreNo

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.1.0

TDQS

B3.2/5.0
Behavior3/5

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

Annotations already declare readOnlyHint=true, openWorldHint=false, idempotentHint=true, and destructiveHint=false, so safety is covered. The description adds the non-obvious recursion behavior (if no INCAR, check every calculation folder below) and the output format (findings with rule ID, severity, etc.), which are useful beyond annotations. It doesn't mention performance or side effects, but this is a read-only check.

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?

The description is front-loaded with the main purpose, then adds necessary details in two concise paragraphs. It's efficient, though the output format description could be slightly more compact.

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 read-only tool with no output schema, the description explains the return format but leaves some gaps. The 'ignore' parameter is completely undocumented, which is a notable omission. It also doesn't mention any limitations or how to interpret findings, though the severity levels are listed.

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%, so parameters are undocumented in the schema. The description mentions 'folder' for the path parameter but doesn't explain what 'ignore' is for or how to use it. It adds minimal meaning beyond the parameter names.

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 states a concrete verb and resource: 'Check the VASP inputs (INCAR, POSCAR, POTCAR, KPOINTS) in a folder for common mistakes.' This is specific and names the exact file set. It doesn't explicitly differentiate from siblings like list_vasp_lint_rules, but the checking action is clear.

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 when to use it (when you have a VASP folder and want to find mistakes) and explains recursion behavior when no INCAR is present. However, it doesn't mention alternatives like read_vasp_inputs or list_vasp_lint_rules, nor does it specify when not to use it.

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