Good morning all,
I have been developing a LAMMPS USER-Package for a set of pair styles that call some external utilities to calculate energy and forces. I have a question about carrying over data structures between compute calls. I have several multi-dimensional arrays that only need to be updated every time the LAMMPS neighbor list is updated. Currently I am attempting to only update these arrays based on a conditional statement of:
(neighbor->ago < 1)
Then I grow or shrink the arrays as necessary, update the values, and put them to the external utilities.
Before continuing down this path, I wanted to check if there was a more preferred LAMMPS way to achieve this. I know that there is a bit stylistic developmental freedom when making a USER-Package, but I figured querying developers for advice on preferred programming style for this type of functionality would be a good idea. I appreciate any advice or thoughts. I apologize if the answer to this is clear and I am just missing it.