ATOMKIT 0.3.1版本

vaspkit

ATOMKIT 0.3.1版本新增支持绕指定旋转轴旋转选中原子，替代选中原子，及在指定位置插入新原子等功能，并改进了读取cif文件模块。具体更新内容如下：

1. * The functionality to rotate lattice vectors has been removed from the ATOMKIT (task 408);
   
2. * A new feature has been added that allows users to rotate selected atoms around a specified rotation axis (task 408);
   
3. * A new feature has been added that enables users to add atom in a specified position (task 409);
   
4. * Users can now substitute selected atoms with the new feature implemented in task 410;
   
5. * A new feature has been added that allows users to reverse the order of selected atoms within the system;
   
6. * The functionality and parsing of CIF files have been improved. The support for the ABACUS format has also been enhanced;
   
7. * Included the ability to export the structure format compatible with the OpenMX code;
   
8. * The input file format for Wyckoff positions and space group numbers has been reformatted. Several input template files can be found within the directory atomkit/examples/crystal_builder;
   
9. * Various minor bug fixes and optimizations have been implemented to enhance the overall performance and stability.
   

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ATOMKIT软件目前仍处于内测阶段，其0.3.1.Linux版本可通过百度网盘下载：https://pan.baidu.com/s/13P0pXf9U_6kaI9F0Kd89ZQ?pwd=9y2t。

wypkdhd

好软件，希望将来可以逐渐摒弃ms建模。

vaspkit

wypkdhd 发表于 2023-7-13 21:36
好软件，希望将来可以逐渐摒弃ms建模。

感谢支持，我们的目标是开发一款通用且可跨平台运行的国产晶体结构建模软件工具包，集成晶体结构操作、建模、格式转换等功能、可导入和导出多种常见材料模拟软件结构文件格式。