Metadata-Version: 2.1
Name: htsct
Version: 0.0.129
Summary: High-throughput computing tools
Home-page: http://zhcloud.top
Author: Hao Zhao
Author-email: 601095001@qq.com
License: OSI Approved :: MIT License
Platform: Linux/Windows
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.0
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase (>=3.22.0)
Requires-Dist: openpyxl (>=3.0.4)
Requires-Dist: numpy (>=1.20.3)
Requires-Dist: matplotlib (>=3.5.1)
Requires-Dist: pymatgen (>=2022.3.7)
Requires-Dist: setuptools (>=60.10.0)
Requires-Dist: toml (>=0.10.2)
Requires-Dist: wrapt (>=1.12.1)
Requires-Dist: requests (~=2.22.0)
Requires-Dist: beautifulsoup4 (~=4.11.1)
Requires-Dist: htsct (~=0.0.77)
Requires-Dist: uvicorn (~=0.18.2)
Requires-Dist: fastapi (~=0.79.0)
Requires-Dist: starlette (~=0.19.1)
Requires-Dist: SQLAlchemy (~=1.4.39)
Requires-Dist: pydantic (~=1.9.1)
Requires-Dist: PyYAML (~=5.3.1)
Requires-Dist: requests-toolbelt (>=0.9.0)

### 使用说明

1. 使用pip安装该软件包
2. 初始化：`htsct init`
3. 配置ASE所需的vasp赝势文件
4. 启动数据库服务 "htsct-db run --port 8000 --host 0.0.0.0"

# 批量能带计算

1. 确保数据库已经启动
2. htsct task --fileType ".cif" --folderNum 6 --maxFile 1 --srcFolder "src" 启动文件自动管理
