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@mjwen @yonatank93
I would like to have your opinions on this new module I am currently testing for KLIFF.
Idea is to unify all transformation under 3 categories

1. Parameter transforms (as already discussed in previous issue)
2. Property transforms (takes in a dataset/ list of configuration, and performs collective transform on any of attribute)
3. Configuration transforms (Takes in a Configuration, and applies transforms like graph calculation/ descriptors)

I think this organizes it in more principled fashion, what do you guys think? Current organization is:

• KLIFF
  • transforms
  • property_transforms.py
  • parameter_transforms.py
  • configuration_transforms
    • graph_generator
    • descriptors

Major changes to existing code:

1. Current descriptors to be moved to legacy/descriptors
2. The Configuration object will have a fingerprint property can can store the descriptor for reuse or transform. So if you want to normalize the descriptors, you would apply property transform to the property "fingerprint".

Comments and suggestions?

Parameters should be treated identically for torch and physics based models.