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Releases: CederGroupHub/smol

v0.5.5

27 Aug 23:17
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🤷‍♂️ Other Changes

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

v0.5.4

16 Aug 23:46
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🎉 New Features

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

v0.5.3

01 Oct 16:32
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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

🤷‍♂️ 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

16 Sep 02:50
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🐛 Bug Fixes

📖 Documentation

💥 Breaking Changes

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

🤷‍♂️ Other Changes

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

v0.5.1

31 Aug 15:52
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Changed

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

v0.5.0

16 Aug 00:28
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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

22 Jul 04:25
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Fixed

v0.4.0

10 Jun 00:41
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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

v0.3.1

07 Feb 21:36
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Changed

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

Fixed

v0.3.0

14 Jan 02:17
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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