Modules

• Versioned JSON configuration
  • Built-in chemical-potential models
  • JSON ownership and round trips
  • Explicit phase-table loading
  • Configured alignment
    • PhaseDiagramConfiguration
      • PhaseDiagramConfiguration.calculation_method
      • PhaseDiagramConfiguration.components
      • PhaseDiagramConfiguration.create_diagram_specification()
      • PhaseDiagramConfiguration.load_datasets()
      • PhaseDiagramConfiguration.model
      • PhaseDiagramConfiguration.read_json()
      • PhaseDiagramConfiguration.schema_version
      • PhaseDiagramConfiguration.source_path
      • PhaseDiagramConfiguration.to_dict()
      • PhaseDiagramConfiguration.write_json()
• core
  • SurfaceEnumerator class
    • SurfaceEnumerator
      • SurfaceEnumerator.apply_enumeration()
  • SurfaceEnumerationMetadata class
    • SurfaceEnumerationMetadata
  • EnumerationSlab class
    • EnumerationSlab
      • EnumerationSlab.analyze()
      • EnumerationSlab.direction
      • EnumerationSlab.enumerated_species
      • EnumerationSlab.enumeration_metadata
      • EnumerationSlab.from_file()
      • EnumerationSlab.from_structure()
      • EnumerationSlab.has_inversion_symmetry()
      • EnumerationSlab.layer_tolerance_angstrom
      • EnumerationSlab.num_enumerated_layers
      • EnumerationSlab.symmetric
  • SlabLayer class
    • SlabLayer
      • SlabLayer.coordinate
      • SlabLayer.site_indices
      • SlabLayer.species_counts
  • SlabAnalysis class
    • SlabAnalysis
      • SlabAnalysis.layers
      • SlabAnalysis.enumerated_site_indices
      • SlabAnalysis.fixed_site_indices
      • SlabAnalysis.fixed_region_bounds_angstrom
• error
  • NoInversionSymmetryError
  • SlabOrientationError
  • NonCentralInversionSymmetryError
  • PrimitiveStructureFinderError
  • NonDefinedSelectiveDynamicsError
  • NonSlabError
  • TooLargeSlabError
  • InvalidCompositionError
  • NonIntegerError
  • IncompatibleSymmError
  • InvalidInputFormatError
• plot
  • Generalized phase-diagram rendering
    • plot_phase_diagram()
  • Explicit composition coloring
    • CompositionColoring
      • CompositionColoring.atomic_fraction()
      • CompositionColoring.component_ratio()
      • CompositionColoring.phase_values()
• Thermodynamics
  • Phase and reference data
    • Phase
    • PhaseDataset
      • PhaseDataset.get_phase()
      • PhaseDataset.qualified_phase_id()
      • PhaseDataset.qualified_phase_ids
    • ReferencePhase
  • Model interface
    • ChemicalPotentialModel
      • ChemicalPotentialModel.evaluate()
      • ChemicalPotentialModel.required_state_variables
  • Thermodynamic state
    • ThermodynamicState
      • ThermodynamicState.shape
  • Constant chemical potential
    • ConstantChemicalPotential
      • ConstantChemicalPotential.evaluate()
      • ConstantChemicalPotential.required_state_variables
  • Direct chemical-potential coordinate
    • DirectChemicalPotential
      • DirectChemicalPotential.evaluate()
      • DirectChemicalPotential.required_state_variables
  • Intercalation-electrode voltage
    • IntercalationChemicalPotential
      • IntercalationChemicalPotential.evaluate()
      • IntercalationChemicalPotential.required_state_variables
  • Fixed-pressure oxygen approximation
    • FixedPressureOxygenChemicalPotential
      • FixedPressureOxygenChemicalPotential.evaluate()
      • FixedPressureOxygenChemicalPotential.required_state_variables
  • Constrained grand-potential model
    • GrandPotentialModel
      • GrandPotentialModel.chemical_potentials()
      • GrandPotentialModel.dependent_components
      • GrandPotentialModel.evaluate()
      • GrandPotentialModel.required_state_variables
  • Grand-potential results
    • GrandPotentialResult
  • Explicit dataset alignment
    • DatasetAlignment
      • DatasetAlignment.bulk_unit_count
      • DatasetAlignment.create_aligned_dataset()
      • DatasetAlignment.energy_offset_ev
      • DatasetAlignment.reference_anchor_id
      • DatasetAlignment.target_anchor_id
    • AlignedPhaseDataset
      • AlignedPhaseDataset.calculation_method
      • AlignedPhaseDataset.components
      • AlignedPhaseDataset.dataset_id
      • AlignedPhaseDataset.energy_offset_ev
      • AlignedPhaseDataset.get_phase()
      • AlignedPhaseDataset.phases
      • AlignedPhaseDataset.qualified_phase_id()
      • AlignedPhaseDataset.qualified_phase_ids
      • AlignedPhaseDataset.reference_dataset_id
      • AlignedPhaseDataset.source_dataset
  • Two-dimensional numerical diagrams
    • DiagramAxis
    • PhaseDiagramSpecification
      • PhaseDiagramSpecification.evaluate()
    • PhaseDiagramResult
      • PhaseDiagramResult.mesh_shape
      • PhaseDiagramResult.stable_phase_ids_at()