lindemann:lindemann是一个python软件包,用于计算lammps轨迹的Lindemann指数-源码

上传者: 42099633 | 上传时间: 2021-07-10 11:13:59 | 文件大小: 18.08MB | 文件类型: ZIP
林德曼 lindemann是一个Python软件包,用于计算LAMMPS轨迹的Lindemann指数以及每帧温度斜坡的Lindemann指数的变化,以进行相变分析。 安装 它需要python 3.7 pip install lindemann 或与Poetry安装 poetry add lindemann 用法 lindemann [OPTIONS] TRJFILE 或与Poetry安装: poetry run [OPTIONS] TRJFILE 注意事项: 尽管有-t标志,但在运行任何标志之前,请确保您有足够的可用内存。您可以使用-m或--mem_use选项检查内存使用情况。带有轴的numpy.nanmean()函数可用于numba时,将修复高内存使用情况。 多重处理: 如果您没有可用于分配工作负载的hpc环境,则在使用本地计算机的情况下,我添加了多处理来并行化任务。只需使用-

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评论信息

  • weixin_47446597 :
    这个东西怎么用啊,需要提交什么文件计算啊。
    2021-10-14

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