v0.16.2
Minor Changes:
- The
OPTIMADEAdjustermodel tuning class now includes more explicit provenance tracking through itsreferencesattribute, populated if the provider response includes "relations" to the references. As of now, many popular providers do not include these, but some, likealexandria, can be used and should populatereferenceswith a list of lists of DOI strings. - The
KS2022_randomSolutions's optional metadata dictionary, returned whenreturnMeta=Trueis passed togenerate_descriptorfunction, now includes a list of KS2022 featurizations of each supercell expansion (i.e., iteration) under theindividualResultsfield, which can be used in addition to the converged global ensemble. Among several use cases, users can use these to run ML models over subsets of the global ensemble and look at the prediction distributions to gain additional insights. E.g.:

KS2022_randomSolutionsimplementation and code style have been generally improved.- Appropriate documentation and tests were added.
Full Changelog: v0.16.1...v0.16.2