Metadata-Version: 2.4
Name: pywfn
Version: 1.0.15
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Rust
Classifier: Operating System :: OS Independent
Requires-Dist: numpy>=2.2.3
License-File: LICENSE
Summary: A python package for wave function analysis
Keywords: chemistry,wave function
Author-email: shixiaofei <1103275712@qq.com>
License-Expression: MIT
Requires-Python: >=3.10
Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
Project-URL: Homepage, https://github.com/qmlCoder/pywfn
Project-URL: Issues, https://github.com/qmlCoder/pywfn/issues

# `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
```
> python >= 3.10

## 运行(CLI)
``` shell
python main.py
```

## 示例(API)
```python
from pywfn.base import Mole
from pywfn.atomprop import charge

path="D:\BaiduSyncdisk\gfile\CnHn\C6H6.log" # 高斯输出文件的路径
mole=Mole.from_file(path) # 实例化分子对象

caler=charge.Calculator(mole) # 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)

