v0.2.0

Added

• WangLandau kernel class for density of states sampling. #294 @qchempku2017 & @lbluque
• Metadata class to record specifications of MC simulations. #297 @lbluque

Fixed

• Remove size key when all orbits of a certain size have been removed. #292 @lbluque

v0.1.0

Added

• Charge neutral semi grand canonical sampling. #271 @qchempku2017
• MultiStep and Composite mcushers for more flexible sampling. #279 @lbluque

v0.0.7

Added

• Additional tests to ensure correlation vectors are consistent across equivalent
  supercell matrices. #262 @qchempku2017
• Unit-test updates. #269 @lbluque

Changed

• Improved orbit alias detection. #262 @qchempku2017

v0.0.6

⚠️ This version introduced updates that change the order in which orbits are
sorted in a ClusterSubspace. This means that the order correlation functions appear
a correlation vector will be different when generating ClusterSubspaces compared to
previous versions. However, loading a ClusterSubspace from a json file that was
created with a previous version will still have its original order.

Changed

• Include number of corr functions when sorting orbits. #256 @lbluque
• Use max distance of centroid to sites in unit cell in cluster search. #256 @lbluque

Fixed

• Fixed search of clusters by correctly using centroid of unit cell. #255 @kamronald

Removed

• Removed CanonicalEnsemble and SemigrandEnsemble. #257 @lbluque

v0.0.5

Added

• Data centering example notebook. #238 @kamronald

Changed

• Single sampler multiple kernels. #245 @qchempku2017

Fixed

• Fix returning all sub_orbit_mappings. #249 @lbluque

v0.0.4

Added

• Allow streaming to h5 in simulated annealing. #216 @lbluque

Fixed

• Fix recording sampled traces for nwalkers > 1. #219 @lbluque
• Fix minor error in ClusterSubspace.str #226 @lbluque

v0.0.3

Added

• Developing section of docs. #215 @lbluque
• Single Ensemble class for canonical and semi-grand canonical sampling. #210 @lbluque

Changed

• Package name properly smol instead of statmech-on-lattices.

Fixed

• Fixed #213 metadata serialization for saving of SampleContainers. #214 @lbluque

Deprecated

• SemiGrandEnsemble and CanonicalEnsemble. Use Ensemble with or without setting
  chemical potentials instead. #210 @lbluque

v0.0.2

Fixed

• version dunder with pypi project rename.
• use of np.random.default_rng for reproducibility. #206 (@lbluque)
• Fix passing seed explicitly in Sampler.from_ensemble

v0.0.1

Added

• Method to detect and identify orbit degeneracies based on supercell shape. #184 (@kamronald)
• Automatic github release.
• PyPi install as statmech-on-lattices (arghhh)

Changed

• Moved cython code for computing correlations to smol/correlations.pyx and imports as smol.correlations #190 (@lbluque)

Fixed

• Fix importing numpy in setup.py

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)