ABACUS MCP Server

@PhelanShao

リポジトリ

基本情報

カテゴリ

その他

ライセンス

GPL-3.0 license

トランスポート

stdio

作者

PhelanShao

ABACUS MCP Server について

ABACUS, an open-source DFT-based simulation platform, is supported by an MCP server that provides a structured communication interface for submitting, managing, and executing tasks.

#abacus#mcp #simulation#quantum-chemistry#materials-science

ABACUS MCP Server の設定

以下の設定を使って、このサーバーを MCP 対応クライアントに追加してください。

{
  "mcpServers": {
    "abacus-mcp-server": {
      "command": "python",
      "args": [
        "src/server.py"
      ]
    }
  }
}

ABACUS MCP Server のツール

ツール一覧はまだありません

この掲載には表示できるツール一覧がまだありません。サーバーにツールがないという意味ではありません。対応機能はプロジェクトのドキュメントをご確認ください。

ツールは README から自動的に抽出されます。メンテナーは ## Tools という見出しの下に記載することで、このタブに反映できます。

概要

What is ABACUS MCP Server?

ABACUS MCP Server is a Model Context Protocol (MCP) server for ABACUS first‑principles calculations, designed for quantum chemistry and materials science. It provides an AI‑assisted interface to run SCF, structure optimization, molecular dynamics, band structure, density of states, and charge density calculations, with smart parameter suggestions and result analysis.

How to use ABACUS MCP Server?

Install Python 3.8+, ABACUS, and dependencies (fastmcp, ase, numpy, psutil). Configure the ABACUS_COMMAND, PSEUDO_DIR, and ABACUS_WORK_DIR environment variables or a config.json file. Start the server with python src/server.py and add it as an MCP server in clients like Claude Desktop or Roo Code. Use tools such as run_scf, create_structure, suggest_parameters, or diagnose_failure through natural‑language queries.

Key features of ABACUS MCP Server

SCF, structure optimization, and molecular dynamics calculations
Band structure, DOS, and charge density analysis
Smart parameter suggestions and input validation
Fault diagnosis and cost estimation
Result interpretation with optimization recommendations
PyABACUS integration for Python‑based workflows

Use cases of ABACUS MCP Server

Running a SCF calculation on a silicon crystal with automatically suggested parameters
Optimizing a perovskite geometry and computing its band gap
Calculating the band structure of graphene along a specific k‑path
Diagnosing convergence failures in SCF or MD simulations
Using PyABACUS to analyze atomic orbital overlaps and Hamiltonian matrices

よくある質問

What are the system requirements?

Python 3.8+, the ABACUS software package, and sufficient computational resources. Pseudopotential files must be placed in a `pseudos/` directory.

How do I configure ABACUS and the server?

Set environment variables `ABACUS_COMMAND`, `PSEUDO_DIR`, and `ABACUS_WORK_DIR`, or create a `config.json` file. Ensure ABACUS is on the system PATH and test with `abacus --version`.

What MCP clients are supported?

Claude Desktop and Roo Code are mentioned with example configurations. The server is started via the Python command `python src/server.py`.

What files are required for a calculation?

Pseudopotential files (e.g., `Si.UPF`) in the `pseudos/` directory. The server can also fetch or generate appropriate files based on the calculation request.

How do I troubleshoot common problems?

Check `which abacus`, verify pseudopotential files exist in `pseudos/`, and for memory issues reduce `ecutwfc` or use a sparser k‑point grid. Set `LOG_LEVEL=DEBUG` for detailed logs.

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