matminer ChangelogΒΆ

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.