v0.5.3

What's Changed

We are now including wheels for Python 3.12 in PyPI! 🚀

🛠 Enhancements

• List basis set, mckernel, step type and bias options by @lbluque in #421

📖 Documentation

• Workflow and doc edits by @lbluque in #420

🤷‍♂️ Other Changes

• Add check pr to report coverage by @lbluque in #422
• Allow to input cibw skip in realease and build workflow by @lbluque in #428

Full Changelog: v0.5.2...v0.5.3

v0.5.2

What's Changed

🐛 Bug Fixes

• Fix #411 by @qchempku2017 in #412

📖 Documentation

• Example notebook cosmetic edits by @lbluque in #418

💥 Breaking Changes

• Drop Py3.8 support, update actions and templates by @lbluque in #413

🤷‍♂️ Other Changes

• Update release workflow by @lbluque in #417

Full Changelog: v0.5.1...v0.5.2

v0.5.1

Changed

• Edit default openmp num threads behavior (use OMP_NUM_THREADS when set). #404 @lbluque

v0.5.0

Added

• SQSGenerator.from_processors to create a generator from a list of processors. #398 @lbluque
• Periodic ground state solver (upper-bound problem formulation) #343 @qchempku2017

v0.4.1

Fixed

• Fix #386 by making cython extension classes pickleable. #387 @lbluque
• Fix #385 data type issues on Windows. #392 @qchempku2017

v0.4.0

Added

• openmp parallelization when computing correlation and cluster interaction vectors. #338 @lbluque
• stochastic SQS generation functionality. #344 @lbluque
• enumeration of symmetrically distinct supercell matrices. #344 @lbluque

Fixed

• Fix #334 getting subclasses of non-abstract classes. #335 @lbluque
• Fix #353 appending in Sublattice.restricted_sites property. #355 @qchempku2017
• Use jsanitize to serialize dicts/lists of msonables. #354 @lbluque
• Use site_mappings in StructureWrangler.process_entry. #363 @lbluque

v0.3.1

Changed

• Save ensemble as attributed in SampleContainer add get_sampled_structures. #326 @lbluque

Fixed

• ClusterExpansion.cluster_interaction_tensors as a cached property and reset when pruning. #330 @lbluque
• Fix flakey unit tests. #328 @lbluque & @qchempku2017

v0.3.0

Added

• Cluster decomposition analysis and sampling functionality. #306 @lbluque

Changed

• Keep ensemble as attribute in MCKernels. #304 @lbluque
• Change default processor into ClusterDecompositionProcessor when initializing Ensemble. #309 @qchempku2017
• Use -mcpu=native compile option to build successfully on newer macs. #310 @lbluque

Fixed

• Add polytope and cvxpy to test requirements. #304 @lbluque

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