matminer Changelog

v0.6.3

  • add IntersticeDistribution featurizer (Q. Wang)

  • change Dimensionality featurizer to be more accurate (A. Ganose)

  • add CohesiveEnergyMP featurizer that gets MP cohesive energy from MP Rester (A. Jain)

  • default mp dataretrieval to decode mp entities by default (A. Dunn)

  • update dependencies and tests (A. Ganose)

  • misc fixes / documentation updates (Q. Wang, A. Dunn, A. Jain, L. Ward, S.P. Ong, A. Ganose)

v0.6.2

  • Update forum to Discourse link (A. Ganose)

  • Add StructuralComplexity featurizer (K. Muraoka)

  • Resolve optional requirements problems, update sklearn requirement (A. Dunn)

  • Update references to DScribe (A. Dunn)

v0.6.1

This version was skipped due to an upload issue

v0.6.0

  • Ensure Yang omega is never NaN in YangSolidSolution featurizer (L. Ward)

  • More complete BV sum table, some code cleanups (N. Wagner)

v0.5.9

  • add Meredig composition featurizer (A. Trewartha)

  • update / fix Miedema model parameters (Q. Wang)

  • update code for latest pymatgen (A. Dunn)

v0.5.8

  • optimizations for Global Instability Index featurizer (N. Wagner, L. Ward)

v0.5.7

  • remove SOAP normalization flag (K. Murakoa)

  • fix precheck - Miedema and YangSolidSolution (Q. Wang)

  • improvements to Miedema - default structure types, docs (Q. Wang)

  • fix CGCNN optimizer (Q. Wang)

v0.5.6

  • add Global Instability Index featurizer (N. Wagner)

  • fix Citrine code in docs (D. Nishikawa)

  • fix Bond Valence data (K. Muraoka)

  • fix MPDataRetrieval (A. Ganose)

  • update citation / implementor list for SOAP (A. Jain)

  • misc bug fixes (K. Muraoka, C. Legaspi)

v0.5.5

  • Add a precheck() and precheck_dataframe() function that can be used to quickly see if a featurizer is likely to give NaN values (A. Dunn)

  • Add MEGNET 1Neuron element embeddings (A. Dunn)

  • fix inplace setting (S. Cherfaoui, A. Dunn, A. Ganose)

  • add a conversion featurizer to get a structure from composition using MP most stable structure (A. Jain)

  • misc code cleanups (A. Jain, A. Dunn)

v0.5.4

  • add elementproperty source name to feature labels (A. Dunn)

  • update Citrine API key detection logic (matSciMalcolm + A. Jain)

  • misc. fixes (A. Dunn)

v0.5.3

  • fix typo bug that got introduced in 0.5.2 pypi release

v0.5.2

  • better flattening for ColoumbMatrix featurizers, making them more usable (A. Dunn)

  • SOAP featurizer using the dscribe package (A. Dunn)

  • DosAsymmetry featurizer (M. Dylla)

v0.5.1

  • AFLOW data retrieval (M. Dylla)

  • SiteDOS featurizer (M. Dylla)

  • fix various testing (A. Dunn, M. Dylla, L. Ward)

v0.5.0

  • fix for Py3.7 and pytorch (L. Ward)

v0.4.9

  • fix PIP setup of JARVIS data files (A. Dunn)

  • some test configuration fixes (A. Dunn)

v0.4.8

  • CGCNN featurizer / model (Q. Wang, T. Xie)

  • Text-mined element embedding featurizer (A. Dunn)

  • add Brgoch data set (D. Dopp)

  • add quartile to PropertyStats (A. Dunn)

  • minor fixes, improvements (A. Dunn, A. Jain)

v0.4.6

  • Jarvis CFID descriptors (A. Dunn, K. Choudhary)

  • Allow oxi conversion featurizers to return original object (A. Ganose)

  • better contribution docs (A. Dunn, A. Jain)

v0.4.5

  • fix for missing data set loader file (D. Dopp)

  • fix MDF unit tests (L. Ward)

v0.4.4

Warning

Data set loaders may not work properly due to a missing file in this release

  • Further revamp data set loaders and management (D. Dopp)

  • Better default chunksize for multiprocessing should improve performance (L. Ward)

  • Improve oxidation state featurizer (A. Dunn)

v0.4.3

  • Revamped test / example data loader classes (D. Dopp, A. Ganose, A. Dunn)

  • Add chunksize support to improve performance of dataframe featurization (A. Ganose)

  • Improve performance of BandCenter with large coefficients (A. Faghaninia)

  • Revamp of MultiFeaturizer (A. Ganose)

  • Custom progress bar for running in notebook (A. Ganose)

  • Improved multi-index for conversion featurizerse (A. Ganose)

  • Minor fixes / improvements (D. Dopp, A. Ganose, A. Faghaninia)

v0.4.2

  • Refactor conversion utils to be featurizers for consistency and parallelism (A. Ganose)

  • Average Bond Length and Bond Angle implementations (A. Rui, L. Ward)

  • Add ability to serialize dataframes as JSON with MontyEncoder (A. Ganose)

  • support added for fractional compositions in AtomicOrbitals (M. Dylla)

  • Add ability to flatten OFM (A. Dunn)

  • updates to FunctionFeaturizer (J. Montoya)

  • Various bugfixes (L. Ward, A. Ganose)

v0.4.1

  • Better elemental properties for Magpie features (L. Ward)

  • Improvements to Seko representation (L. Ward)

  • Some bugfixes for multiplefeaturizer and compatibility with progress bars (L. Ward, A. Dunn)

  • More intuitive input arguments for featurize_many (L. Ward)

  • Bugfixes for BOOP features (L. Ward, A. Thompson)

v0.4.0

  • Progressbar for featurizers (A. Dunn)

  • Add BOOP features (L. Ward)

  • Add Seko features, including more lookuip tables for MagpieData and elemental property site features + covariance, skew, kurtosis (L. Ward)

  • New scheme for GRDF/AFS bin functions (L. Ward)

  • misc fixes (A. Dunn., L. Ward)

v0.3.9

  • BandEdge renamed to Hybridization, gives smoother featurizations (M. Dylla, A. Faghaninia)

  • Add hoverinfo option for many plots (A. Dunn)

  • minor fixes (A. Faghaninia)

v0.3.8

Warning

This is an unsupported / aborted release

v0.3.7

  • faster implementation of GaussianSymmFunc (L. Ward)

  • more resilient Yang and AtomicPackingEfficiency (L. Ward)

  • some fixes for PRDF featurizer (A. Faghaninia)

  • add *.tsv files to package_data, should fix Miedema PyPI install (A. Faghaninia)

v0.3.6

  • Improve MPDataRetrieval to serialize objects (A. Faghaninia)

  • Some fixes to GDRF and AFS (L. Williams, M. Dylla)

  • Some fixes for Ewald (A. Faghaninia)

  • improve error messages (A. Jain)

v0.3.5

  • some tools for sklearn Pipeline integration (J. Brenneck)

  • ability to add a chemical descriptor to CNFingerprint (N. Zimmermann, hat tip to S. Dwaraknath and A. Jain)

  • add phase diagram-like “triangle” plot (A. Faghaninia)

  • add harmonic mean (holder_mean::-1) to PropertyStats (A. Jain)

v0.3.4

  • add XRDPowderPattern featurizer (A. Jain)

  • add multi-index support for featurizers (A. Dunn)

  • add BandEdge featurizer (A. Faghaninia)

  • better labels support in xy plots + debugs and cleanups (A. Faghaninia)

  • deprecate CrystalSiteFingerprint

  • remove a few old and unused site OP functions/methods (A. Jain)

  • doc improvements (A. Faghaninia)

  • bug fixes, minor code improvements, etc. (N. Zimmermann, A. Dunn, Q. Wang, A. Faghaninia)

v0.3.3

  • add StackedFeaturizer (L. Ward)

  • changes to reference energies in BranchPointEnergy featurizer (A. Faghaninia)

  • doc improvements (A. Dunn)

v0.3.2

  • Major overhaul / redesign of data retrieval classes for consistency (A. Faghaninia, A. Dunn)

  • Updates / redesign of function featurizer (J. Montoya)

  • Add Yang’s solid solution features (L. Ward)

  • Add cluster packing efficiency features (L. Ward)

  • update to MDF data retrieval (L. Ward)

  • update to Citrine data retrieval for new pycc (S. Bajaj)

  • Branch point energy takes into account symmetry (A. Faghaninia)

  • minor code and doc updates (A. Jain, A. Faghaninia)

v0.3.1

  • add caching for featurizers (L. Ward)

  • add CrystalNNFingerprint (A. Jain)

  • some x-y plot updates (A. Faghaninia)

  • speedup to chemenv featurizer (D. Waroquiers)

  • minor code cleanups, bugfixes (A. Dunn, L. Ward, N. Zimmermann, A. Jain)

v0.3.0

  • add structural heterogeneity features (L. Ward)

  • add maximum packing efficiency feature (L. Ward)

  • add chemical ordering features (L. Ward)

  • New BagofBonds based on original paper, old featurizer now BondFractions (A. Dunn)

  • add DopingFermi featurizer (A. Faghaninia, A. Jain)

  • shortcut for getting composition features from structure (L. Ward)

  • fix static mode output in PlotlyFig (A. Dunn)

  • some misc Figrecipes updates (A. Dunn)

  • add fit_featurize method to base (A. Dunn)

  • minor cleanups, doc updates and new docs (A. Jain, L. Ward, A. Dunn)

v0.2.9

  • fix pymatgen dep (A. Jain)

v0.2.8

  • new FunctionFeaturizer to combine features into mini functions (J. Montoya)

  • updates to PlotlyFig (A. Dunn)

  • Update default n_jobs to cpu_count() (A. Dunn)

  • test fixes and updates (A. Dunn, N. Zimmermann, J. Montoya)

  • move Jupyter notebooks to matminer_examples repo, separate from matminer (J. Montoya)

  • add presets for AFS, GRDF featurizes (M. Dylla)

  • update CircleCI testing (A. Dunn)

  • code cleanups (A. Dunn, A. Jain, J. Montoya)

v0.2.6

  • modify ChemicalRSO to use fit() method (Q. Wang)

  • more updates to FigRecipes (A. Dunn, A. Faghaninia)

  • misc code cleanups (M. Dylla, A. Faghaninia, A. Jain, K. Bostrom, Q. Wang)

  • fix missing yaml file from package data (A. Jain)

v0.2.5

  • Major rework of BaseFeaturizer to subclass BaseEstimator/TransformerMixin of sklearn. Allows for support of fit() function needed by many featurizers (L. Ward)

  • BaseFeaturizer can return errors as a new column (A. Dunn)

  • Clean up data getter signatures (J. Montoya)

  • Re-implement PRDF (L. Ward)

  • GaussianSymmFunc featurizer (Q. Wang)

  • misc code clean up (L. Ward, A. Jain)

v0.2.4

  • updates to PlotlyFig (A. Dunn, A. Faghaninia)

  • adapt to new OP parameters (N. Zimmermann)

  • bugfixes, cleanups, doc updates (A. Faghaninia, A. Dunn, Q. Wang, N. Zimmermann, A. Jain)

v0.2.3

  • MDF data retrieval (J. Montoya)

  • new VoronoiFingerprint descriptors (Q. Wang)

  • new ChemicalSRO descriptors (Q. Wang)

  • bugfixes to featurize_many (A. Dunn)

  • minor bug fixes, cleanups, slighly improved docs, etc.

v0.2.2

Warning

Py2 compatibility is officially dropped in this version. Please upgrade to Python 3.x.

  • multiprocessing for pandas dataframes (A. Dunn, L. Ward)

  • new CoordinationNumber site featurizer based on NearNeighbor algos (N. Zimmermann)

  • update OP fingerprints for latest pymatgen (N. Zimmermann)

  • OPStructureFingerprint -> SiteStatsFingerprint that takes in any site fingerprint function (A. Jain)

  • Add BondFractions featurizer (A. Dunn)

  • multi-index for pandas dataframes (A. Dunn)

  • cleanup of formatting for citations, implementors, feature_labels to always be list (N. Zimmermann)

  • minor bug fixes, cleanups, slighly improved docs, etc.

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.