add lammps interface - Githubissues

brucefan1983 / NEP_CPU

CPU version of NEP

GNU General Public License v3.0

49 stars 15 forks source link

Closed bigd4 closed 2 years ago

brucefan1983 commented 2 years ago

Nice LAMMPS interface. Two comments:

Perhaps better to rebase this branch to include the commit by Eric.
Need to keep the old constructor NEP3::NEP3(std::string&), otherwise PyNEP and calorine will be broken.