Metadata-Version: 2.1
Name: packaging-extrapolation
Version: 0.1.2
Summary: Extrapolation methods for complete basis sets
Author-email: ZHAOKAI XI <xizaokaiz@foxmail.com>
License: MIT License
        
        Copyright (c) [2023] [ZhaoKai Xi]
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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Project-URL: Repository, https://github.com/xizaokaiz/packaging_extrapolation.git
Keywords: basis set,extrapolation,quantum chemistry
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: scipy
Requires-Dist: scikit-learn
Requires-Dist: matplotlib
Requires-Dist: joblib

# 关于`packaging_extrapolation`
* 集成了量子化学中的部分外推法
* 由于量子化学的计算成本与基组相关，其随着基组序列逐渐递增。
本工具库以文献提出的外推公式所编写，使用Python语言。
通过输入两个水平的能量即可外推到CBS极限值。

## 安装方法
* 使用`pip`命令安装：`pip install packaging_extrapolation` 或者 `python3 -m pip install packaging_extrapolation`
* 请保持库的最新状态：`pip install --upgrade packaging_extrapolation`
* 安装完成后，请测试`src/packaging_extrapolation/examples` 中的实例脚本，是否可以得到结果。
