Our current Pairlist included a possible cutoff for neighbor calculations; this has been refactored in two separate classes to make sure we use the intended calculation. Typically, with only a few use cases, we want the Pairlist for training.
Todos
[x] Refactor current PairList in a separate class for pairlist and neighborlist calculation, one taking a cutoff argument
Description
Our current Pairlist included a possible cutoff for neighbor calculations; this has been refactored in two separate classes to make sure we use the intended calculation. Typically, with only a few use cases, we want the Pairlist for training.
Todos
Status