WIP: ENH Lennard-Jones Calculator with virial stress and atomic energies
Hello!
For an upcoming project, @flokno and I need an implementation of the LJ potential that supports atomic stress/virials, and atomic energy contributions. At the same time, I'd also like to add a few more tests to cover non-trivial cases and make sure everything is okay as is. I'm also trying to make the implementation slightly more easy to understand. :)
Still todo:
-
Make formatting conform to ase
style -
Add tests for stress -
Add tests for energy/forces in pbc and >2 atoms