Best way to integrate virial and stress calculation with allegro?

[yzjin]

There have been multiple attempts that aims at integrating the virial and stress into nequip and allegro: nequip pull request, pair-allegro stress branch, etc. However, I haven't found a comprehensive tutorial to integrate virial and stress calculation with the allegro model yet. I understand that the stress feature is under development, but if I would like to test with the existing features, which branch should I use for nequip, allegro and pair-allegro? Thanks in advance!

[Linux-cpp-lisp]

Hi @yzjin ,

Thanks for your interest in our work!

You should currently use the develop branch of nequip, any branch of Allegro, and pair_allegro here.