1. AiiDA简介

AiiDA是一款计算科学的工作流管理器软件，有很好的性能和扩展性。AiiDA可以让我们方便地构建高通量计算流程、管理我们的计算数据，提高高通量计算筛选的效率。

2. AiiDA的安装

2.1 安装环境配置

AiiDA需要在Linux环境下安装，所以可以直接在服务器上安装，支持 Python 2 和 Python 3。
　　这里我们将AiiDA安装在本地电脑，方便管理自己的数据。WIN10之前的电脑，要安装AiiDA，需要先安装Linux虚拟机；WIN10之后，系统有自带的Linux子系统（Windows Subsystem for Linux，WSL），比虚拟机更加简单方便，跟MAC中的终端一样方便使用。

2.2 安装 Python 3

Python环境我们选择 Python 3。虽然，AiiDA同时支持 Python 2 和 Python 3；但是，后续我们需要安装插件 AiiDA-VASP，而 AiiDA-VASP 只支持 Python 3。

sudo apt install python3 python3-dev python3-pip

2.3 安装 RabbitMQ

# 安装 RabbitMQ
sudo apt install rabbitmq-server
# 启动 RabbitMQ
sudo service rabbitmq-server start

2.4 安装 PostgreSQL

# 安装 PostgreSQL
sudo apt install git postgresql postgresql-server-dev-all postgresql-client
# 启动 PostgreSQL
sudo service postgresql start

2.5 安装 AiiDA

python3 -m pip install aiida-core
reentry scan

* 2.6 更新Python库 sqlalchemy-utils

（这是个大坑，写这篇文章这个占主要原因~）

python3 -m pip install sqlalchemy-utils -U

若不更新，后续配置步骤可能会报错，错误信息如下：

Traceback (most recent call last):
  File "/home/cheng/.local/bin/verdi", line 8, in <module>
    sys.exit(verdi())
  File "/home/cheng/.local/lib/python3.6/site-packages/click/core.py", line 829, in __call__
    return self.main(*args, **kwargs)
  File "/home/cheng/.local/lib/python3.6/site-packages/click/core.py", line 782, in main
    rv = self.invoke(ctx)
  File "/home/cheng/.local/lib/python3.6/site-packages/click/core.py", line 1259, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
  File "/home/cheng/.local/lib/python3.6/site-packages/click/core.py", line 1066, in invoke
    return ctx.invoke(self.callback, **ctx.params)
  File "/home/cheng/.local/lib/python3.6/site-packages/click/core.py", line 610, in invoke
    return callback(*args, **kwargs)
  File "/home/cheng/.local/lib/python3.6/site-packages/aiida/cmdline/commands/cmd_setup.py", line 51, in setup
    from aiida import orm
  File "/home/cheng/.local/lib/python3.6/site-packages/aiida/orm/__init__.py", line 15, in <module>
    from .computers import *
  File "/home/cheng/.local/lib/python3.6/site-packages/aiida/orm/computers.py", line 18, in <module>
    from aiida.orm.implementation import Backend
  File "/home/cheng/.local/lib/python3.6/site-packages/aiida/orm/implementation/__init__.py", line 19, in <module>
    from .querybuilder import *
  File "/home/cheng/.local/lib/python3.6/site-packages/aiida/orm/implementation/querybuilder.py", line 22, in <module>
    from sqlalchemy_utils.types.choice import Choice
  File "/home/cheng/.local/lib/python3.6/site-packages/sqlalchemy_utils/__init__.py", line 1, in <module>
    from .aggregates import aggregated  # noqa
  File "/home/cheng/.local/lib/python3.6/site-packages/sqlalchemy_utils/aggregates.py", line 372, in <module>
    from .functions.orm import get_column_key
  File "/home/cheng/.local/lib/python3.6/site-packages/sqlalchemy_utils/functions/__init__.py", line 1, in <module>
    from .database import (  # noqa
  File "/home/cheng/.local/lib/python3.6/site-packages/sqlalchemy_utils/functions/database.py", line 13, in <module>
    from ..expressions import explain_analyze
  File "/home/cheng/.local/lib/python3.6/site-packages/sqlalchemy_utils/expressions.py", line 4, in <module>
    from sqlalchemy.sql.expression import (
ImportError: cannot import name '_literal_as_text'

3. AiiDA 初始配置

3.1 为 AiiDA 创建数据库

（1）切换 postgres 用户

sudo su - postgres

（2）打开 PostgreSQL 数据库

psql

（3）创建数据库用户

CREATE USER aiida WITH PASSWORD '<password>';

• 将 <password> 替换为你要设置的密码。
• 最后的分号 ; 不能缺少。
• 修改密码数据库用户密码：

ALTER USER aiida PASSWORD '<password>';

（4）创建数据库

CREATE DATABASE aiidadb OWNER aiida ENCODING 'UTF8' LC_COLLATE='en_US.UTF-8' LC_CTYPE='en_US.UTF-8' TEMPLATE=template0;

（5）将创建的数据库所有权限赋予用户aiida

GRANT ALL PRIVILEGES ON DATABASE aiidadb to aiida;

3.2 初始化 AiiDA

执行以下命令

verdi setup

然后按要求填写信息即可，例如我填写的（选项中有方括号 [] 的，可以直接敲回车，表示默认使用方括号 [] 中的内容）：

Profile name: aiida
Email Address (for sharing data): cheng7258002@live.com
First name: G.J.
Last name: Cheng
Institution: aiida
Database engine (postgresql_psycopg2) [postgresql_psycopg2]:
Database backend (django, sqlalchemy) [django]:
Database host: localhost
Database port [5432]:
Database name: aiidadb
Database username: aiida
Database password:
Broker protocol (amqp, amqps) [amqp]:
Broker username [guest]:
Broker password [guest]:
Broker host [127.0.0.1]:
Broker port [5672]:
Broker virtual host name []:
Repository directory [/home/cheng/.aiida/repository/aiida]:

4. 安装 AiiDA-VASP

python3 -m pip install aiida-vasp

至此，AiiDA及其插件AiiDA-VASP就安装完成了！