v0.5.5

What's Changed

🤷‍♂️ Other Changes

• Speed up tests by parallelization using pytest-split by @kamronald in #486
• Downgrade artifact from v4 to v3 by @kamronald in #487

Full Changelog: v0.5.4...v0.5.5

v0.5.4

What's Changed

🎉 New Features

• Develop tools to diagnose MC convergence by @kamronald in #444

🤷‍♂️ Other Changes

• Update evaluation of sampling efficiency in SampleContainer by @kamronald in #443
• Make latest version of h5py as a dependency by @kamronald in #445
• Fix cluster unit tests by @lbluque in #474
• Pin numpy < 2 by @lbluque in #479
• Update creation of Cluster instances by @kamronald in #485

Full Changelog: v0.5.3...v0.5.4

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