matminer Changelog

v0.2.1

  • further improvements to test data sets (K. Bystrom)
  • new MultiFeaturizer to combine multiple featurizers (L. Ward)

v0.2.0

  • improvements to test data sets (K. Bystrom)
  • new conversion utility functions (A. Jain)
  • updated example and removed outdated examples (A. Jain)
  • some featurizer internal fixes (A. Faghaninia, M. Dylla, A. Jain)
  • minor bugfixes (L. Ward, A. Jain)

v0.1.9

  • overhaul of data API classes (L. Ward)
  • change to oxidation-state dependent classes, now require oxidation set in advance (L. Ward)
  • Ewald site and structure energy featurizers (L. Ward)
  • AtomicOrbital featurizer (M. Dylla)
  • Updates to OP fingerprints based on new bcc renormalization (N. Zimmermann)
  • fix to include sample data sets in pip install (A. Jain, K. Bostrom)
  • add several utility functions for turning strings to compositions, dicts/jsons to pymatgen objects, and quickly adding oxidation state to structure (A. Jain)
  • code cleanups (L. Ward, A. Jain)

v0.1.8

  • extend Miedema model to ternaries and higher (Q. Wang, A. Faghaninia)
  • cleanups/refactor to DOS featurizer (A. Faghaninia)

v0.1.7

  • lots of code cleanup / refactoring / review, including trimming of unused / moved packages (A. Jain)
  • new Chemenv structure fingerprint (N. Zimmermann)
  • various updates to BSFeaturizer (A. Faghaninia)
  • cleanup / rework of DOSFeaturizer (A. Faghaninia)
  • Updated citation for OFM paper (L. Ward)
  • CNSiteFingerprint goes to CN=16 by default, includes two presets (“cn” and “ops”) (A. Jain)
  • stats use double colon instead of double underscore for params (A. Jain)
  • Various cleanups to Miedema featurizer (Q. Wang, A. Faghaninia, A. Dunn)

v0.1.6

  • new CrystalSiteFingerprint and CNSiteFingerprint (A. Jain)
  • Miedema model (Q. Wang)
  • Voronoi index site fingerprint (Q. Wang)
  • updates to CitrineDataRetrieval (S. Bajaj)
  • updates to BandStructureFeaturizer (A. Faghaninia)
  • allow featurize_dataframe() to ignore errors (A. Dunn)
  • some patches of DOSFeaturizer (A. Jain)

v0.1.5

  • new Site and Structure fingerprints based on order parameters (N. Zimmermann)
  • DOSFeaturizer (M. Dylla)
  • Structure fingerprint can do cations/anions only (A. Jain)
  • include the degeneracy of the CBM/VBM in BandFeaturizer (A. Faghaninia)
  • fixes / updates to CitrineDataRetrieval (S. Bajaj)
  • more property stats (L. Ward)
  • fixes to AGNIFingerprint (L. Ward)
  • FigRecipes cleanup (A. Dunn)
  • updated examples, docs (A. Dunn)
  • various bugfixes, code cleanup (A. Jain)

v0.1.4

  • add a band structure featurizer (A. Faghaninia)
  • add global structure featurizer (A. Jain)
  • improve CoulombMatrix, SineCoulombMatrix, and OrbitalFieldMatrix featurizers (K. Bostrom)
  • fix some code structure / interfaces (A. Faghaninia, A. Jain)
  • bug fixes (A. Jain, A. Faghaninia, L. Ward)
  • code cleanup (A. Jain)
  • doc updates (A. Dunn, A. Jain, K. Bostrom)

v0.1.3

  • remove git-lfs
  • updated CSV data sets (K. Bostrom)
  • better oxidation state determination in multiple composition descriptors
  • refactor structure descriptors
  • multiple fixes to cohesive energy
  • fixes to data loaders
  • fix complex Mongo retrieval queries, better logic for query projections
  • more unit tests
  • enforce lower case feature names
  • sort data by atomic number not electronegativity in data getters, this will avoid pernicious behavior
  • many minor cleanups, bug fixes, and consistency fixes

v0.1.2

  • Several new structure fingerprint methods (L. Ward, K. Bostrom)
  • Refactor structure descriptors into new OOP style (N. Zimmermann)
  • move large files to git-lfs (K. Bostrom, A. Jain)
  • update example notebooks to new style
  • misc. cleanups and bug fixes

v0.1.1

  • refactor and redesign of codebase to be more OOP (J. Chen, L. Ward)
  • Py3 compatibility (K. Mathew)
  • Element fraction feature (A. Aggarwal)
  • misc fixes / improvements (A. Jain, J. Chen, L. Ward, K. Mathew, J. Frost)

v0.1.0

  • Add MPDS data retrieval (E. Blokhin)
  • Add partial RDF descriptor (L. Ward)
  • Add local environment motif descriptors (N. Zimmermann)
  • fix misc. bugs and installation issues (A. Dunn, S. Bajaj, L. Ward)

For changelog before v0.1.0, consult the git history of matminer.