Behavior of add_species=True in quippy
mcaroba opened this issue · 2 comments
I am in the process of improving the ease of use of soap_turbo by 1) allowing implicit setting of hyperparameters by providing more and better predefined defaults and 2) providing an explicit recipe for add_species=T. I have tested that my add_species=T recipe works as I expect it to when I invoke the descriptor via the gap_fit binary. However, when I create a descriptor object with Quippy, the add_species=T label is ignored and the descriptors are built only for one of the species. Is this behavior to be expected? Does add_species require a Quippy-specific interface for each descriptor?
add_species is interpreted by gap_fit only. The descriptors (all of them) ignore it. We can wrap the subroutine that implements the recipes if there is appetite for this.
It could be interesting. I'm thinking about making it possible to define a descriptor string with just "soap_turbo" that internally sets everything to sensible defaults, for the lazy user. Or at least with simplified hypers.