matminer Changelog

v0.6.5

• update BV parameters to 2020 version; the existing 2016 version included errors including Rh4+

• Fix matbench dataset urls

v0.6.4

• make BaseFeaturizer an ABC with abstractmethods (J. Riebesell)

• default ewald summation to be per atom; change default feature name to reflect this (A. Jain)

• add feature descriptions for magpie (A. Dunn)

• correct yield strengths being accidentally in GPa instead of MPa (A. Dunn)

• minor fixes / updates (B. Krull, A. Dunn, A. Ganose, A. Jain)

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.