Draft for a different method to properly get vectors and differences with pbc conditions.
Main Takeaways:
(1) There is a way to pass the different dimensions for pbc as a list, such as [True, False, True]
(2) ASE is able to pass pbc-consistent edge vectors easily, without us having to worry about the details.
Questions/Problems:
(1) Is it a requirement of HYDRA that we pass the data through the radius_graph? If not, this would be a problem, because the edge_vec will not be created and will be missing when called by a model stack.
Draft for a different method to properly get vectors and differences with pbc conditions.
Main Takeaways: (1) There is a way to pass the different dimensions for pbc as a list, such as
[True, False, True](2) ASE is able to pass pbc-consistent edge vectors easily, without us having to worry about the details.Questions/Problems: (1) Is it a requirement of HYDRA that we pass the data through the radius_graph? If not, this would be a problem, because the
edge_vecwill not be created and will be missing when called by a model stack.