ASE calculator for LASP
Project description
lasp_ase
ASE calculator for LASP (http://www.lasphub.com)
Installation
环境配置
- Linux 环境。没有测试过 windows 环境，只要 lasp 二进制支持就可以。
- 安装 intel mpi 编译器 （lasp 运行需要），参考 intel oneapi 官网。
- 从 LASP 官网下载 lasp 可执行文件和相关的势函数 （需要许可）。
- 在 .bashrc 中配置
ASE_LASP_COMMAND = mpirun -np 4 lasp（根据自己的情况修改）。若是使用 pbs 脚本则可以在脚本中加入相应配置。
安装
使用 pip install -U lasp_ase
run example
cd example
bash run_ase.sh
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