{"$schema":"https://wellknown.network/schemas/agent-record-v1.json","schemaVersion":"1","id":"ag_277s8485nwuy","handle":"iflow-mcp-phelanshao-abacus-mcp-server","url":"https://wellknown.network/agents/iflow-mcp-phelanshao-abacus-mcp-server","links":{"self":"https://wellknown.network/agents/iflow-mcp-phelanshao-abacus-mcp-server/record.json","html":"https://wellknown.network/agents/iflow-mcp-phelanshao-abacus-mcp-server","markdown":"https://wellknown.network/agents/iflow-mcp-phelanshao-abacus-mcp-server/record.md","api":"https://wellknown.network/api/v1/agents/iflow-mcp-phelanshao-abacus-mcp-server","status":"https://wellknown.network/api/v1/agents/iflow-mcp-phelanshao-abacus-mcp-server/status","claim":"https://wellknown.network/agents/iflow-mcp-phelanshao-abacus-mcp-server/claim","claimApi":"https://wellknown.network/api/v1/claims","claimDescriptor":"https://wellknown.network/agents/iflow-mcp-phelanshao-abacus-mcp-server/claim.json","badge":"https://wellknown.network/agents/iflow-mcp-phelanshao-abacus-mcp-server/badge.svg","openapi":"https://wellknown.network/openapi.json","history":"https://wellknown.network/api/v1/agents/iflow-mcp-phelanshao-abacus-mcp-server/history","tools":"https://wellknown.network/api/v1/agents/iflow-mcp-phelanshao-abacus-mcp-server/tools"},"ard":{"identifier":"urn:air::server:iflow-mcp-phelanshao-abacus-mcp-server","type":"application/mcp-server-card+json"},"kind":"mcp_server","declared":{"name":"iflow-mcp_phelanshao_abacus-mcp-server","summary":"A Model Context Protocol server for ABACUS first-principles calculations","description":"# ABACUS MCP Server\n\n**中文** | [English](README_EN.md) | [快速开始](QUICK_START.md) | [Quick Start](QUICK_START_EN.md)\n\n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。\n\n## 主要功能\n\n### 计算功能\n- SCF计算 - 自洽场电子结构计算\n- 结构优化 - 几何优化和晶胞优化\n- 分子动力学 - MD模拟和轨迹分析\n- 能带结构 - 电子能带结构计算\n- 态密度 - 电子态密度计算\n- 电荷密度 - 电荷密度分析\n\n### 智能助手\n- 参数建议 - 根据计算类型推荐合适参数\n- 输入验证 - 检查参数设置是否合理\n- 故障诊断 - 帮助解决计算中的问题\n- 成本估算 - 评估计算资源需求\n\n### 结果分析\n- 智能解释 - 自动分析计算结果\n- 优化建议 - 根据结果提供改进建议\n- 性能监控 - 跟踪计算性能\n\n### PyABACUS集成\n- Python接口 - 支持PyABACUS Python接口\n- 模块化分析 - 集成ModuleBase、ModuleNAO、hsolver等模块\n- 工作流指导 - PyABACUS使用示例和最佳实践\n\n## 安装\n\n### 系统要求\n- Python 3.8+\n- ABACUS软件包\n- 足够的计算资源\n\n### Python依赖\n```bash\npip install fastmcp ase numpy psutil\n```\n\n### ABACUS安装\n参考[ABACUS官方文档](https://abacus.deepmodeling.com/)安装。\n\n## 快速开始\n\n### 1. 下载代码\n```bash\ngit clone <repository-url>\ncd abacus-mcp-server\n```\n\n### 2. 安装依赖\n```bash\npip install -r requirements.txt\n```\n\n### 3. 配置ABACUS\n确保ABACUS在系统PATH中：\n```bash\nabacus --version\n```\n\n### 4. 准备赝势文件\n```bash\nmkdir pseudos\n# 把赝势文件放到pseudos目录\n```\n\n### 5. 启动服务器\n```bash\npython src/server.py\n```\n\n## MCP客户端配置\n\n### Claude Desktop配置\n\n在Claude Desktop设置中添加：\n\n```json\n{\n  \"mcpServers\": {\n    \"abacus-mcp-server\": {\n      \"command\": \"python\",\n      \"args\": [\"/path/to/abacus-mcp-server/src/server.py\"],\n      \"env\": {\"PYTHONPATH\": \"/path/to/abacus-mcp-server\"}\n    }\n  }\n}\n```\n\n### Roo Code配置\n\n1. 打开Roo Code设置\n2. 找到MCP服务器部分\n3. 添加上面的配置\n\n### 使用示例\n\n**基础SCF计算**\n```\n我想对硅晶体进行SCF计算，请帮我设置参数。\n```\n\n**结构优化**\n```\n我有个钙钛矿结构需要优化几何并计算带隙。\n```\n\n**能带结构**\n```\n计算石墨烯沿Γ-M-K-Γ路径的能带结构。\n```\n\n**故障排除**\n```\n我的ABACUS计算不收敛，SCF一直振荡，帮我看看。\n```\n\n## 使用指南\n\n### 基本工作流\n\n1. 准备赝势文件到 `pseudos/` 目录\n2. 在MCP客户端中描述你的计算需求\n3. 服务器会自动设置参数并运行计算\n4. 查看结果和建议\n\n### 常用计算类型\n\n**硅能带结构计算**\n```\n计算硅晶体的能带结构，晶格常数5.43 Å，沿Γ-X-L-Γ路径。\n```\n\n**钙钛矿结构优化**\n```\n优化BaTiO3几何结构并计算电子性质。\n```\n\n**收敛问题诊断**\n```\n我的MoS2计算不收敛，SCF在-150.5和-150.8 Ry间振荡，用的ecutwfc=80 Ry。\n```\n\n**PyABACUS工作流**\n```\n用PyABACUS分析原子轨道重叠，需要LCAO计算和重叠矩阵。\n```\n\n### 基本工作流\n\n1. **创建结构**\n```python\n# 使用create_structure工具创建原子结构\nstructure = c…","publisher":null,"homepage":"https://abacus-mcp-server.readthedocs.io/","repository":"https://github.com/iflow-mcp/abacus-mcp-server/issues","version":"0.1.0","license":"MIT","protocols":["mcp"],"tags":["abacus","dft","first-principles","materials-science","mcp","quantum-chemistry"],"pricing":null,"endpoints":[{"url":"pypi:iflow-mcp_phelanshao_abacus-mcp-server","type":"package_pypi","auth":null,"probeable":false}],"skills":null,"tools":null,"extra":null,"attribution":{"kind":"pypi","name":"pypi","license":"pypi","repoUrl":"pypi","summary":"pypi","version":"pypi","description":"pypi","homepageUrl":"pypi"}},"derived":{"capabilities":[{"slug":"dev.version-control","name":"Version Control","confidence":0.791,"provenance":"derived"}],"categories":["dev"],"language":"en"},"observed":{"status":"unknown","statusReason":"Distributed as a package to run locally; 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