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v2.1.0
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@yomichi yomichi released this 12 Jun 13:48
· 4 commits to release-2.1 since this release
v2.1.0
46c7f0d

What's Changed

New feature

  • Monte Carlo Sampling
    • Population Annealing Monte Carlo (#49 #57)
    • Grand canonical sampling (#65)
    • Users can customize how to calculate observables of configurations by defining Python function (#64)
    • Expectation values are calculated for each temperature in the RXMC sampler (#50)
    • Users can define arbitrary module and function for constraining (#53)
    • The initial configuration can be set (#55)
    • New input parameter sampling.kTs to specify temperature points directly (#62)
  • New solvers
    • aenetPyLammps (#56)
      • invoke aenet solver as a library via LAMMPS (pylammps)
    • Potts (#46)
      • Its primary purpose is to test algorithms such as sampling
  • Logging (#51 #60)

For developers

  • The format of the class names is unified (#45)
    • Old names are still available
  • introduce factory for solvers (#54)

Bugfixes

  • Fix how to use structure.to (#47 #48)
  • Fix config.defect_structure.groups.coords in st2abics (#61)
  • Fix ignoresp in AL (#58)

Full Changelog: v2.0.1...v2.1.0

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