image-centered mode inside get_atomic_energy?

[Alireza Khorshidi]

According to what we have discussed, the dividing line between atom-centered and image-centered mode is that in atom-centered mode the energy is written as the sum of atomic energies which is not the case in image-centered mode.

Therefore, I would expect that inside the function get_atomic_energy, we would have no image-centered stuff. I guess we can remove if image-centered here:

https://bitbucket.org/andrewpeterson/amp/src/78cffb3f99783a38f57ea8ac0ce30709ed05bfbb/model/neuralnetwork.py?at=master&fileviewer=file-view-default#neuralnetwork.py-276

[andrew_peterson]

Yep, that should not every be called from image-centered mode. It may be worth leaving some kind of exception (probably RuntimeError) to alert the user if they tried to call the function in image-centered mode.

[Alireza Khorshidi]

Implemented in the commit 4576e24.