mchammer

Contents

• Calculators
  • ClusterExpansionCalculator
  • ConstituentStrainCalculator
  • TargetVectorCalculator
• Ensembles
  • Canonical ensemble
  • Canonical annealing
  • Semi-grand canonical ensemble
  • Variance-constrained semi-grand canonical ensemble
  • Hybrid ensemble
  • Wang-Landau ensemble
• Observers
  • SiteOccupancyObserver
  • BinaryShortRangeOrderObserver
  • StructureFactorObserver
  • ClusterCountObserver
  • ClusterExpansionObserver
  • ConstituentStrainObserver
• Data containers
  • DataContainer
  • WangLandauDataContainer
  • Analysis functions
• Configuration manager