v2.1.0

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