Metadata-Version: 2.4
Name: ion_CSP
Version: 2.0.2
Summary: Crystal Structure Design Software Based on Molecular/Ionic Configuration.
Home-page: https://github.com/bagabaga007/ion_CSP
Author: yangze
Author-email: Ze Yang <yangze1995007@163.com>
License: MIT License
        
        Copyright (c) [2025] [ion_CSP]
        
        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
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        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
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Keywords: ion_crystal, crystal_structure_prediction
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase==3.23.0
Requires-Dist: deepmd-kit==3.0.1
Requires-Dist: torch==2.5.0
Requires-Dist: dpdispatcher==0.6.7
Requires-Dist: numpy==1.26.4
Requires-Dist: paramiko==3.5.1
Requires-Dist: pyxtal==1.0.4
Requires-Dist: phonopy==2.28.0
Requires-Dist: rdkit==2023.03.3
Dynamic: author
Dynamic: home-page
Dynamic: license-file
Dynamic: requires-python

# 基于分子/离子构型的晶体结构设计软件 V2.0

基于分子/离子构型的晶体结构设计软件可以从分子/离子构型出发，结合经验公式、微调的机器学习势、第一性原理分步优化以及分子/离子识别方法，可以高效且有导向地筛选同时满足结构要求和性质要求的分子/离子晶体结构。该软件实现了分子/离子晶体结构的设计、构建、分析、筛选、评估全流程的自动化与模块化，保证了流程的扩展性和可重用性，能够在保证结果精度的同时，显著提高材料筛选效率。在整个流程中提供了多种检查功能以及结果可视化功能，方便用户使用。该软件使用Python语言编写，提供了完整的面向对象编程支持，在具有较高运行效率的同时使程序更易于理解、扩展和维护。

# 安装

在项目根目录下使用以下命令安装依赖：

pip install -r requirements.txt

pip install -e .

chmod +x ./scripts/*.sh

# 使用示例

### 使用交互式功能自主选择
./scripts/main.sh

#### 使用经验评估（EE）模块从SMILES表格开始生成离子组合
./scripts/main_EE.sh examples/example_1


#### 使用离子晶体结构预测（CSP）模块从离子组合开始生成晶体并筛选和优化
./scripts/main_CSP.sh examples/example_2

# 功能
使用经验评估（EE）模块从SMILES表格开始生成离子组合。

使用离子晶体结构预测（CSP）模块从离子组合开始生成晶体并筛选和优化。

# 联系
如有问题，请联系 yangze1995007@163.com。
