Minor Changes:
- The
OPTIMADEAdjuster
model tuning class now includes more explicit provenance tracking through itsreferences
attribute, 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 populatereferences
with a list of lists of DOI strings. - The
KS2022_randomSolutions
's optional metadata dictionary, returned whenreturnMeta=True
is passed togenerate_descriptor
function, now includes a list of KS2022 featurizations of each supercell expansion (i.e., iteration) under theindividualResults
field, 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_randomSolutions
implementation and code style have been generally improved.- Appropriate documentation and tests were added.
Full Changelog: v0.16.1...v0.16.2