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This repository was archived by the owner on Jan 15, 2026. It is now read-only.
I have this problem quite often, where I'm computing a subset of SOAP vectors for who species ABCD are present, then another subset where only ABD are present. I know that I can use the species pair dictionary to collect SOAPs per species pair, but it would be far, far more convenient to do something like this:
hyperparameters= {
"soap_type": "PowerSpectrum",
...
# I know this keyword exists, but seems to only affect `expansion_by_species_method`"global_species": [A, B, C, D, ...]
}
soap=SOAP(**hyperparameters)
featuresABCD=soap.transform(framesABCD).get_features(soap)
featuresABD=soap.transform(framesABD).get_features(soap)
where featuresABCD and featuresABD have the same indexing and shape.