Added

• Cluster as pymatgen.SiteCollection, str and repr methods for Cluster, Orbit, ClusterSubspace and ClusterExpansion akin to pymatgen, and functionality to render Clusters with crystal-toolkit. #181 (lbluque)
• Sublattice splitting. #179 (qchempku2017)
• StructureWrangler.get_similarity_matrix to get similarity fractions between correlation vectors of training set. #153 (kamronald)
• ClusterSubspace with no point terms using {1: None}. #158 (lbluque)
• MCBias implementation for biased sampling, Trace objects for general state saving during sampling.#154 (lbluque)
• Active and inactive sublattices for MC sampling. #152 (lbluque)
• SamplerContainer.to_hdf5 to save MC sample container. #151 (lbluque)
• PottsSubspace class to generate redundant frame expansions. #146 (lbluque)
• Methods is_suborbit and sub_orbit_mappings in Orbit and related function_hierarchy and orbit_hierarchy in ClusterSubspace. #141 (lbluque)
• UniformlyRandomKernel for high temperature/random limit sampling. ThermalKernel ABC class for all temperature based MC Kernels. #134 (lbluque)
• cofe.wrangling.select structure selection functions. #133 (lbluque)
• RegressionData dataclass to save regression details in ClusterExpansions. #132 (lbluque)
• rotate method in SiteBasis class. #130 (lbluque)

Changed

• StructureWrangler based on pymatheg ComputedStructureEntry. #189 (lbluque)
• unittests for smol.cofe using pytest. #159 (lbluque)
• New corr_from_occupancy and delta_corr faster and cleaner implementations. And renamed CEProcessor to ClusterExpansionProcessor #156 (lbluque)
• Dropped "er" endings for MCUsher names. Renamed MuSemigrandEnsemble to SemigrandEnsemble. #154 (lbluque)
• Changed ClusterSubspace.supercell_orbit_mappings to only include cluster site indices. #145 (lbluque)
• Enable setting cluster cutoffs for duplicate searching. #142 (lbluque)
• Methods orbits_from_cutoffs and function_inds_from_cutoffs now allow a dictionary as input to pick out orbits with different cluster diameter cutoffs. #135 (lbluque)

Fixed

• Allow Ewald only MC. #141 (kamronald)
• Fix 141 corrected implementation of correlation function hierarchy. #141 (lbluque)
• Fix 129 saving bit_combos in Orbit.as_dict when pruning has been done. #130 (qchempku2017)
• Fix orbit generation to play nicely with changes in pymatgen Structure.sites_in_sphere return value. #125 (lbluque)
• Fix cluster searching issue #104 when generating orbits from cutoffs. #138 (qchempku2017)

Deprecated

• optimize_indicator in ClusterExpansionProcessor and corresponding cython function. #156 (lbluque)
• FuSemiGrandEnsemble now FugacityBias. #154 (lbluque)
• Numerical conversion of coefficients between bases ClusterExpansion.convert_coefs #149 (lbluque)