wiki/software_installation/deepmd-kit/deepmd-kit_installation_new/

[giscus[bot]]

wiki/software_installation/deepmd-kit/deepmd-kit_installation_new/

https://wiki.cheng-group.net/wiki/software_installation/deepmd-kit/deepmd-kit_installation_new/

[pignoi]

lammps编译安装后，需要设置export LD_LIBRARY_PATH=<lammps_installation_dir>/lib:$LD_LIBRARY_PATH，否则lammps找不到编译出的动态库。
强烈建议使用第二种方法安装deepmd-kit/C++ interface，但是可能需要tf>=2.12.0，libtensorflow_cc内嵌在python interface中，可能对老版本支持不好。
<intel_installation_dir>需要根据module avail mpi加以确认，文中的对应值为/data/share/intel/2017/compilers_and_libraries_2017.5.239/linux/mpi/include64/，同理<netcdf_installation_dir>也是，对应值为/data/share/lib/netcdf/4.9.0_intel17/include(Zeus集群)