AiiDA Ubuntu 一键部署脚本 / AiiDA Ubuntu Quickstart

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中文

项目简介

AiiDA Ubuntu 一键部署脚本是一个自动化工具，用于在 Ubuntu/WSL 环境中快速部署完整的 AiiDA 计算科学工作流管理系统。该脚本自动化了 Conda 环境配置、PostgreSQL 数据库安装、RabbitMQ 消息队列配置以及 AiiDA Profile 设置等步骤。

主要特性

• 一键部署：仅需一条命令即可完成所有组件的安装和配置
• 幂等性设计：支持重复运行，自动检测并跳过已完成的步骤
• 智能包管理：优先使用 pip 安装 AiiDA 包，失败时自动回退到 conda
• 自动验证：部署完成后自动检查所有服务状态
• 详细日志：完整的安装日志，方便问题排查

系统要求

• Ubuntu 18.04+ 或 WSL (Windows Subsystem for Linux)
• Conda (Miniconda 或 Anaconda)
• 至少 4GB 可用内存
• 至少 10GB 可用磁盘空间

快速开始

1. 克隆项目

git clone https://github.com/stillfast/aiida-ubuntu-quickstart.git
cd aiida-ubuntu-quickstart

2. 修改配置文件

编辑 config.env 文件，根据需要修改以下配置：

# Conda 环境配置
CONDA_ENV_NAME=aiida                    # 环境名称
CONDA_PYTHON_VERSION=3.10              # Python 版本
CONDA_PACKAGES="aiida-vasp"             # 要安装的包（支持空格分隔多个包）

# 数据库配置
DB_HOST=127.0.0.1                       # 数据库主机
DB_PORT=5432                             # 数据库端口
DB_USERNAME=aiida_user                  # 数据库用户名
DB_PASSWORD=your_password                # 数据库密码
DB_NAME=aiida_db                        # 数据库名称
DB_PATH=/home/user/data/postgresql       # 数据库存储路径

# RabbitMQ 配置
RABBITMQ_VERSION=3.8.3                 # RabbitMQ 版本

# 用户信息
USER_EMAIL=your@email.com               # AiiDA 用户邮箱
USER_FIRSTNAME=Your                     # 名字
USER_LASTNAME=Name                      # 姓氏
USER_INSTITUTION=YourInstitution        # 机构

# AiiDA Profile 配置
PROFILE_NAME=aiida_profile              # Profile 名称
PROFILE_REPOSITORY_URI=file:///home/user/data/aiida_profile  # 数据仓库路径

3. 运行部署脚本

bash quickstart.sh

4. 验证安装

部署完成后，运行以下命令验证：

conda activate aiida
verdi status

应该看到类似输出：

✔ version:     AiiDA v2.8.0
✔ config:      /home/user/.aiida
✔ profile:     aiida_profile
✔ storage:     Storage for 'aiida_profile' [open]
✔ broker:      RabbitMQ v3.8.3 @ amqp://guest:guest@127.0.0.1:5672

部署流程

脚本会自动执行以下步骤：

1. 创建 Conda 环境 - 创建指定 Python 版本的虚拟环境
2. 安装 AiiDA 包 - 优先 pip，失败则 conda
3. 安装 PostgreSQL - 数据库管理系统
4. 安装 RabbitMQ - 消息队列服务
5. 初始化数据库 - 配置数据库存储路径和端口
6. 启动 PostgreSQL - 启动数据库服务
7. 创建数据库用户和数据库 - 设置数据库访问凭证
8. 配置 AiiDA Profile - 创建 AiiDA 工作环境
9. 验证部署 - 检查所有服务状态

常见问题

Q1: 部署失败，提示数据库已存在

原因: 数据库中保留了旧数据

解决方案:

1. 使用新的数据库名称（修改 config.env 中的 DB_NAME）
2. 或删除旧数据库：

   dropdb -h 127.0.0.1 -p 5432 -U aiida_user aiida_db

Q2: Python 版本不匹配

原因: RabbitMQ 安装时可能降级了 Python

解决方案: 脚本会自动修复，或手动执行：

conda install -n aiida python=3.10

Q3: RabbitMQ 启动失败

原因: 端口被占用或权限不足

解决方案:

# 检查 RabbitMQ 状态
rabbitmqctl status

# 重启 RabbitMQ
rabbitmqctl stop && rabbitmq-server -detached

Q4: verdi 命令找不到

原因: Conda 环境未激活

解决方案:

conda activate aiida

项目结构

aiida-ubuntu-quickstart/
├── README.md          # 本文件
├── config.env         # 配置文件
├── quickstart.sh      # 主部署脚本
└── logs/              # 安装日志目录

日志文件

所有安装日志都会保存在 logs/ 目录中，文件名格式为：

aiida_install_YYYYMMDD_HHMMSS.log

卸载

如需卸载 AiiDA 环境：

# 删除 Conda 环境
conda env remove -n aiida

# 删除数据目录
rm -rf /home/user/data/postgresql
rm -rf /home/user/data/aiida_profile

# 删除 AiiDA 配置
rm -rf ~/.aiida

许可证

本项目采用 MIT 许可证。

贡献

欢迎提交 Issue 和 Pull Request！

联系方式

• GitHub Issues: https://github.com/stillfast/aiida-ubuntu-quickstart/issues

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English

Project Overview

AiiDA Ubuntu Quickstart is an automation tool for quickly deploying a complete AiiDA computational science workflow management system in Ubuntu/WSL environments. The script automates Conda environment setup, PostgreSQL database installation, RabbitMQ message queue configuration, and AiiDA Profile setup.

Key Features

• One-command deployment: Complete installation and configuration with a single command
• Idempotent design: Supports repeated runs, automatically detects and skips completed steps
• Smart package management: Prefers pip for AiiDA packages, falls back to conda on failure
• Automatic verification: Checks all service statuses after deployment
• Detailed logging: Complete installation logs for easy troubleshooting

System Requirements

• Ubuntu 18.04+ or WSL (Windows Subsystem for Linux)
• Conda (Miniconda or Anaconda)
• At least 4GB available RAM
• At least 10GB available disk space

Quick Start

1. Clone the Project

git clone https://github.com/stillfast/aiida-ubuntu-quickstart.git
cd aiida-ubuntu-quickstart

2. Modify Configuration

Edit the config.env file to customize your setup:

# Conda Environment
CONDA_ENV_NAME=aiida                    # Environment name
CONDA_PYTHON_VERSION=3.10              # Python version
CONDA_PACKAGES="aiida-vasp"             # Packages to install (space-separated)

# Database Configuration
DB_HOST=127.0.0.1                       # Database host
DB_PORT=5432                             # Database port
DB_USERNAME=aiida_user                  # Database username
DB_PASSWORD=your_password                # Database password
DB_NAME=aiida_db                        # Database name
DB_PATH=/home/user/data/postgresql       # Database storage path

# RabbitMQ Configuration
RABBITMQ_VERSION=3.8.3                 # RabbitMQ version

# User Information
USER_EMAIL=your@email.com               # AiiDA user email
USER_FIRSTNAME=Your                     # First name
USER_LASTNAME=Name                      # Last name
USER_INSTITUTION=YourInstitution        # Institution

# AiiDA Profile Configuration
PROFILE_NAME=aiida_profile              # Profile name
PROFILE_REPOSITORY_URI=file:///home/user/data/aiida_profile  # Repository path

3. Run the Deployment Script

bash quickstart.sh

4. Verify Installation

After deployment, verify with:

conda activate aiida
verdi status

You should see output similar to:

✔ version:     AiiDA v2.8.0
✔ config:      /home/user/.aiida
✔ profile:     aiida_profile
✔ storage:     Storage for 'aiida_profile' [open]
✔ broker:      RabbitMQ v3.8.3 @ amqp://guest:guest@127.0.0.1:5672

Deployment Process

The script automatically performs these steps:

1. Create Conda Environment - Create virtual environment with specified Python version
2. Install AiiDA Packages - Prefer pip, fallback to conda on failure
3. Install PostgreSQL - Database management system
4. Install RabbitMQ - Message queue service
5. Initialize Database - Configure database storage path and port
6. Start PostgreSQL - Start database service
7. Create Database User and Database - Set up database credentials
8. Configure AiiDA Profile - Create AiiDA working environment
9. Verify Deployment - Check all service statuses

Troubleshooting

Q1: Deployment fails with "database already exists"

Cause: Old data remains in the database

Solution:

1. Use a new database name (modify DB_NAME in config.env)
2. Or delete the old database:

   dropdb -h 127.0.0.1 -p 5432 -U aiida_user aiida_db

Q2: Python version mismatch

Cause: RabbitMQ installation may downgrade Python

Solution: Script auto-fixes, or manually:

conda install -n aiida python=3.10

Q3: RabbitMQ fails to start

Cause: Port in use or insufficient permissions

Solution:

# Check RabbitMQ status
rabbitmqctl status

# Restart RabbitMQ
rabbitmqctl stop && rabbitmq-server -detached

Q4: verdi command not found

Cause: Conda environment not activated

Solution:

conda activate aiida

Project Structure

aiida-ubuntu-quickstart/
├── README.md          # This file
├── config.env         # Configuration file
├── quickstart.sh      # Main deployment script
└── logs/              # Installation log directory

Log Files

All installation logs are saved in the logs/ directory with filename format:

aiida_install_YYYYMMDD_HHMMSS.log

Uninstallation

To uninstall the AiiDA environment:

# Remove Conda environment
conda env remove -n aiida

# Remove data directories
rm -rf /home/user/data/postgresql
rm -rf /home/user/data/aiida_profile

# Remove AiiDA configuration
rm -rf ~/.aiida

License

This project is licensed under the MIT License.

Contributing

Issues and Pull Requests are welcome!

Contact

• GitHub Issues: https://github.com/stillfast/aiida-ubuntu-quickstart/issues