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WIP: ENH Lennard-Jones Calculator with virial stress and atomic energies

Marcel requested to merge sirmarcel/ase:enh_lj into master

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

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