.. title:: MatMiner Changelog ================== matminer Changelog ================== .. caution:: Starting v0.6.6 onwards, the changelog is no longer maintained. Please check the Github commit log for a record of changes. **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.