A python package for wave function analysis
Project description
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)
python main.py
示例(API)
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
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
pywfn-1.0.3.tar.gz
(1.9 MB
view details)
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
pywfn-1.0.3-py3-none-any.whl
(3.9 MB
view details)
File details
Details for the file pywfn-1.0.3.tar.gz.
File metadata
- Download URL: pywfn-1.0.3.tar.gz
- Upload date:
- Size: 1.9 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.1.0 CPython/3.10.16
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
49f8c6d688dfe08164d47ae6afe447108a0427d68f59d35b6f5a431ddabbd520
|
|
| MD5 |
22b74bca7439f77f30f934eff9883cc5
|
|
| BLAKE2b-256 |
7a726998df18777d954003df66ac3b1bd5442ca91817f7c525e1bd51b54c8a50
|
File details
Details for the file pywfn-1.0.3-py3-none-any.whl.
File metadata
- Download URL: pywfn-1.0.3-py3-none-any.whl
- Upload date:
- Size: 3.9 MB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.1.0 CPython/3.10.16
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
f09ff221c57bfdd037396816dc21ade1a82386d005c637bbbfb455c71430de49
|
|
| MD5 |
087cb0643640a1bdf36fec010e00cac1
|
|
| BLAKE2b-256 |
5f09808bc7746968520baeeffbc78dae06bb2107d82f2c28b5e02259483bb775
|
