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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。

详见 https://stackoverflow.com/questions/75542688/conda-installed-pip-failed-to-find-packages/75542962#75542962

版本更新简述:

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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