Closed ipcamit closed 10 months ago
I guess this is not ready for review yet, right? If ready, ping me and I will take a look.
Sure. I was holding out for libdescriptor as it would be used in next transformation module of kliff. Now that I have SOAP implemented there, I will write to you and yonathan again for discussing design of new transformation
module to contain all possible transforms. Afterwards we can start merging the changes
Will raise new pull request with just dataset class
Summary
First major commit toward decoupling
Parameters
frommodels
Deleted tests
TODO
There is certain level of duplication in functionality. Specially between
set_opt_param
andset_param_mutable
.set_param_mutable
is supposed to mark the parameters which can mutate during training, while their values can be set in models usingset_opt_param
.Originally
set_opt_param
did both of these tasks so it was fine. This is little confusing now as I guess in current framework more appropriate naming should beset_param_value
etc. which would clash with update model params function.So would try to comeup with more coherent API in future. Hence also holding on modifying UQ stuff till this interface is more mature.
Next up
dataset class: mainly colabfit integration that Eric provided and capabilities to read multifile xyz