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ABACUS MCP Server

@PhelanShao

代码仓库

基本信息

分类

其他

许可证

GPL-3.0 license

传输方式

stdio

作者

PhelanShao

关于 ABACUS MCP Server

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 配置

使用下面的配置,将此服务器添加到你的 MCP 客户端。

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

ABACUS MCP Server 工具

工具列表暂未提供

当前收录暂时没有可展示的工具列表，不代表服务没有工具。请查阅项目文档了解支持的能力。

工具是从 README 中自动提取的。维护者可以在 ## Tools 标题下列出工具,即可填充这部分内容。

概览

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

常见问题

1

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.

2

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`.

3

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`.

4

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.

5

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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