Metadata-Version: 2.4
Name: pywfn
Version: 1.0.5
Summary: A python package for wave function analysis
Project-URL: Homepage, https://github.com/qmlCoder/pywfn
Project-URL: Issues, https://github.com/qmlCoder/pywfn/issues
Author-email: shixiaofei <1103275712@qq.com>
License-Expression: MIT
License-File: LICENSE
Keywords: chemistry,wave function
Classifier: Development Status :: 4 - Beta
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Fortran
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Rust
Requires-Python: >=3.10
Requires-Dist: numpy>=2.2.3
Requires-Dist: rich>=13.9.4
Description-Content-Type: text/markdown

# `pywfn` -- 基于python的波函数分析工具

文档： https://www.xiaofei911.top/mkdocs/pywfn/


## 依赖
```
numpy>=2.1.1
rich>=13.8.0
matplotlib>=3.9.2
```
## 运行(CLI)
``` shell
python main.py
```

## 示例(API)
```python
from pywfn.base import Mol
from pywfn.reader import LogReader
from pywfn.atomProp import atomCharge

path="D:\BaiduSyncdisk\gfile\CnHn\C6H6.log" # 高斯输出文件的路径
reader=LogReader(path) # 实例化log文件读取器
mol=Mol(reader) # 实例化分子对象

caler=atomCharge.Calculator(mol) # 实例化原子电荷计算器，传入分子对象
result=caler.mulliken() # 计算mulliken电荷
print(result) # 打印结果
```

## 功能
![](./docs/pywfn_xmind.png)

