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
python >= 3.10
运行(CLI)
python main.py
示例(API)
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
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 Distributions
No source distribution files available for this release.See tutorial on generating distribution archives.
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
File details
Details for the file pywfn-1.0.16-cp310-abi3-win_amd64.whl.
File metadata
- Download URL: pywfn-1.0.16-cp310-abi3-win_amd64.whl
- Upload date:
- Size: 3.3 MB
- Tags: CPython 3.10+, Windows x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
212df152c6693c59982967da55780c401c5bdb268fa644930174cca09eaca67d
|
|
| MD5 |
72cef61b380b19955855c5e7048f1568
|
|
| BLAKE2b-256 |
3ea4c8aeaf24132b0dd0b11b8328e450b3f96ce8476aaffe8ed92a74930bad84
|
