Tools for dspaw
Project description
安装提示
如果普通pip可以安装dspawpy，但是conda环境中的pip无法安装，报错
ERROR: Could not find a version that satisfies the requirement dspawpy
那么，尝试升级conda和pip
conda update conda
conda update pip
再重新用pip安装。
版本更新简述
0.8.9
- BUG修复： d_band 脚本运行错误
0.8.8
- 新增功能： 支持读取正在进行中的NEB信息，生成movie轨迹文件（可用DS打开观察）
- 新增功能： 支持NEB转XYZ轨迹文件（可用OVITO打开观察）
- 新增功能： plot_aimd 支持读取多个h5文件画在同一张图中
- BUG修复： 电荷差分处理json文件报错
- BUG修复： 极化曲线标记的数值错误
- BUG修复： neb_movie_*.json 中反应坐标重复累加错误
0.8.7
- 代码重构，大幅修改数据结构，加速处理过程
- 支持读取h5格式的输出文件
- 新增AIMD, NEB等部分常用功能
0.3.0
- 对应2021A版本DS-PAW，辅助处理一些常见数据文件
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