v0.0.0

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)