ABACUS MCP Server

by PhelanShao

439 downloads

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About

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.

Details

Author: PhelanShao
Downloads: 439
Categories: Other

- 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

Setting up with Highlight

This MCP is not yet compatible with Highlight’s one-click setup. However, you can still use it with Highlight by following these steps:

Download and install Highlight from highlightai.com/download
Navigate to the plugins tab and select "Add Custom Plugin"
Configure the plugin with the settings below

Plugin Name ABACUS MCP Server

Command (node, npx, python, etc.)

Please refer to the README for specific instructions on how to obtain API keys or other required environment variables.
Enable "Start Automatically" if you want the plugin to start when Highlight launches

Setting up with Cursor

Open Cursor's settings
Navigate to the MCP section
Click "Add new Global MCP server"
Copy and paste the configuration below based on your operating system

JSON

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

JSON

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

JSON

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

Setting up with Claude Desktop

Open Claude Desktop's settings
Go to the Integrations tab
Click "Add MCP Server"
Use the configuration below based on your operating system

Note: Make sure Claude Desktop is running before attempting to connect.

JSON

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

JSON

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

JSON

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

Setting up with Windsurf

Open Windsurf's preferences
Go to the Integrations section
Click "Add MCP Integration"
Use the configuration below based on your operating system

JSON

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

JSON

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

JSON

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

Setting up with Cline

Open Cline's settings
Navigate to the Integrations section
Click "Add MCP Server"
Copy and paste the configuration below based on your operating system

Note: Make sure to restart Cline after adding the configuration.

JSON

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

JSON

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

JSON

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

Setting up with Goose

Open Goose's preferences
Go to the Integrations tab
Select "MCP Servers"
Click "Add New Server"
Use the configuration below based on your operating system

JSON

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

JSON

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

JSON

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

From the repository

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.

Claude Desktop / Cursor

Paste into your MCP client config file to install this server.

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

McpServers

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

ABACUS MCP Server

中文 | English | 快速开始 | Quick Start

基于Model Context Protocol (MCP)的ABACUS第一性原理计算服务器。主要用于量子化学和材料科学计算。

主要功能

计算功能

- SCF计算 - 自洽场电子结构计算 - 结构优化 - 几何优化和晶胞优化 - 分子动力学 - MD模拟和轨迹分析 - 能带结构 - 电子能带结构计算 - 态密度 - 电子态密度计算 - 电荷密度 - 电荷密度分析

智能助手

- 参数建议 - 根据计算类型推荐合适参数 - 输入验证 - 检查参数设置是否合理 - 故障诊断 - 帮助解决计算中的问题 - 成本估算 - 评估计算资源需求

结果分析

- 智能解释 - 自动分析计算结果 - 优化建议 - 根据结果提供改进建议 - 性能监控 - 跟踪计算性能

PyABACUS集成

- Python接口 - 支持PyABACUS Python接口 - 模块化分析 - 集成ModuleBase、ModuleNAO、hsolver等模块 - 工作流指导 - PyABACUS使用示例和最佳实践

安装

系统要求

- Python 3.8+ - ABACUS软件包 - 足够的计算资源

Python依赖

pip install fastmcp ase numpy psutil

ABACUS安装

参考ABACUS官方文档安装。

快速开始

1. 下载代码

git clone <repository-url>
cd abacus-mcp-server

2. 安装依赖

pip install -r requirements.txt

3. 配置ABACUS

确保ABACUS在系统PATH中：

abacus --version

4. 准备赝势文件

```bash mkdir pseudos

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About

Details

Jump to

Setting up with Highlight

From the repository

Claude Desktop / Cursor

McpServers

ABACUS MCP Server

主要功能

计算功能

智能助手

结果分析

PyABACUS集成

安装

系统要求

Python依赖

ABACUS安装

快速开始

1. 下载代码

2. 安装依赖

3. 配置ABACUS

4. 准备赝势文件

Install

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