colabfit / colabfit-tools

Tools for constructing and manipulating datasets for fitting interatomic potentials
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Dataset object should have `configuration_ids` list matching `property_ids` #25

Open ipcamit opened 2 years ago

ipcamit commented 2 years ago

Currently if I fetch a dataset object like dso = client.get_dataset(ds)["dataset"] then returned dataset object has two lists property_ids and configuration_set_ids. This create a potential mismatch where Configurations might not match property_ids. Hence it would be useful if dataset object also has a flattened configuration_ids object with bijective ordering to property_ids.