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FeOs
FeOs
  • Installation
  • Help & Feedback

Python

  • Tutorials
    • Utility
      • Working with SI-units
      • On Dual Numbers in FeOs
    • Equations of state
      • PC-SAFT
        • Working with parameters
        • Representation of thermodynamic states
        • Pure substance phase diagrams
        • Entropy scaling of pure substances
      • Python
        • Implementing an equation of state in python
    • Density functional theory
      • PC-SAFT
        • Surface tension using PC-SAFT Helmholtz energy functionals
  • Recipes
    • Phase diagram of a pure substance
    • Surface tension diagram of a pure substance
    • Critical point of a pure substance
    • Vapor pressure and boiling temperature of a pure substance
    • Phase equilibrium of a pure substance
    • Surface tension of a pure substance
  • API
    • feos.si
      • feos.si.SIArray1
    • feos.eos
      • feos.eos.EquationOfState
        • feos.eos.EquationOfState.__init__
        • feos.eos.EquationOfState.dippr
        • feos.eos.EquationOfState.epcsaft
        • feos.eos.EquationOfState.gc_pcsaft
        • feos.eos.EquationOfState.ideal_gas
        • feos.eos.EquationOfState.joback
        • feos.eos.EquationOfState.max_density
        • feos.eos.EquationOfState.pcsaft
        • feos.eos.EquationOfState.peng_robinson
        • feos.eos.EquationOfState.pets
        • feos.eos.EquationOfState.python_ideal_gas
        • feos.eos.EquationOfState.python_residual
        • feos.eos.EquationOfState.saftvrmie
        • feos.eos.EquationOfState.saftvrqmie
        • feos.eos.EquationOfState.second_virial_coefficient
        • feos.eos.EquationOfState.second_virial_coefficient_temperature_derivative
        • feos.eos.EquationOfState.third_virial_coefficient
        • feos.eos.EquationOfState.third_virial_coefficient_temperature_derivative
        • feos.eos.EquationOfState.uvtheory
      • feos.eos.EquationOfState.pcsaft
      • feos.eos.EquationOfState.epcsaft
      • feos.eos.EquationOfState.gc_pcsaft
      • feos.eos.EquationOfState.peng_robinson
      • feos.eos.EquationOfState.pets
      • feos.eos.EquationOfState.python_residual
      • feos.eos.EquationOfState.python_ideal_gas
      • feos.eos.EquationOfState.uvtheory
      • feos.eos.EquationOfState.saftvrmie
      • feos.eos.EquationOfState.saftvrqmie
      • feos.eos.EquationOfState.python_residual
      • feos.eos.EquationOfState.python_ideal_gas
      • feos.eos.Contributions
        • feos.eos.Contributions.__init__
      • feos.eos.Verbosity
        • feos.eos.Verbosity.__init__
      • feos.eos.State
        • feos.eos.State.__init__
        • feos.eos.State.chemical_potential
        • feos.eos.State.chemical_potential_contributions
        • feos.eos.State.compressibility
        • feos.eos.State.critical_point
        • feos.eos.State.critical_point_binary
        • feos.eos.State.critical_point_pure
        • feos.eos.State.d2p_drho2
        • feos.eos.State.d2p_dv2
        • feos.eos.State.dc_v_dt
        • feos.eos.State.diffusion
        • feos.eos.State.diffusion_reference
        • feos.eos.State.dln_phi_dnj
        • feos.eos.State.dln_phi_dp
        • feos.eos.State.dln_phi_dt
        • feos.eos.State.dmu_dni
        • feos.eos.State.dmu_dt
        • feos.eos.State.dp_dni
        • feos.eos.State.dp_drho
        • feos.eos.State.dp_dt
        • feos.eos.State.dp_dv
        • feos.eos.State.ds_dt
        • feos.eos.State.enthalpy
        • feos.eos.State.entropy
        • feos.eos.State.gibbs_energy
        • feos.eos.State.grueneisen_parameter
        • feos.eos.State.helmholtz_energy
        • feos.eos.State.henrys_law_constant
        • feos.eos.State.henrys_law_constant_binary
        • feos.eos.State.internal_energy
        • feos.eos.State.is_stable
        • feos.eos.State.isenthalpic_compressibility
        • feos.eos.State.isentropic_compressibility
        • feos.eos.State.isothermal_compressibility
        • feos.eos.State.joule_thomson
        • feos.eos.State.ln_diffusion_reduced
        • feos.eos.State.ln_phi
        • feos.eos.State.ln_phi_pure_liquid
        • feos.eos.State.ln_symmetric_activity_coefficient
        • feos.eos.State.ln_thermal_conductivity_reduced
        • feos.eos.State.ln_viscosity_reduced
        • feos.eos.State.mass
        • feos.eos.State.mass_density
        • feos.eos.State.massfracs
        • feos.eos.State.molar_enthalpy
        • feos.eos.State.molar_entropy
        • feos.eos.State.molar_gibbs_energy
        • feos.eos.State.molar_helmholtz_energy
        • feos.eos.State.molar_internal_energy
        • feos.eos.State.molar_isobaric_heat_capacity
        • feos.eos.State.molar_isochoric_heat_capacity
        • feos.eos.State.partial_molar_enthalpy
        • feos.eos.State.partial_molar_entropy
        • feos.eos.State.partial_molar_volume
        • feos.eos.State.pressure
        • feos.eos.State.pressure_contributions
        • feos.eos.State.residual_helmholtz_energy_contributions
        • feos.eos.State.specific_enthalpy
        • feos.eos.State.specific_entropy
        • feos.eos.State.specific_gibbs_energy
        • feos.eos.State.specific_helmholtz_energy
        • feos.eos.State.specific_internal_energy
        • feos.eos.State.specific_isobaric_heat_capacity
        • feos.eos.State.specific_isochoric_heat_capacity
        • feos.eos.State.speed_of_sound
        • feos.eos.State.spinodal
        • feos.eos.State.stability_analysis
        • feos.eos.State.structure_factor
        • feos.eos.State.thermal_conductivity
        • feos.eos.State.thermal_conductivity_reference
        • feos.eos.State.thermal_expansivity
        • feos.eos.State.thermodynamic_factor
        • feos.eos.State.total_mass
        • feos.eos.State.total_molar_weight
        • feos.eos.State.tp_flash
        • feos.eos.State.viscosity
        • feos.eos.State.viscosity_reference
      • feos.eos.StateVec
        • feos.eos.StateVec.__init__
        • feos.eos.StateVec.molar_enthalpy
        • feos.eos.StateVec.molar_entropy
        • feos.eos.StateVec.specific_enthalpy
        • feos.eos.StateVec.specific_entropy
        • feos.eos.StateVec.to_dict
      • feos.eos.PhaseEquilibrium
        • feos.eos.PhaseEquilibrium.__init__
        • feos.eos.PhaseEquilibrium.boiling_temperature
        • feos.eos.PhaseEquilibrium.bubble_point
        • feos.eos.PhaseEquilibrium.dew_point
        • feos.eos.PhaseEquilibrium.heteroazeotrope
        • feos.eos.PhaseEquilibrium.new_npt
        • feos.eos.PhaseEquilibrium.pure
        • feos.eos.PhaseEquilibrium.tp_flash
        • feos.eos.PhaseEquilibrium.vapor_pressure
        • feos.eos.PhaseEquilibrium.vle_pure_comps
      • feos.eos.PhaseDiagram
        • feos.eos.PhaseDiagram.__init__
        • feos.eos.PhaseDiagram.binary_vle
        • feos.eos.PhaseDiagram.binary_vlle
        • feos.eos.PhaseDiagram.bubble_point_line
        • feos.eos.PhaseDiagram.dew_point_line
        • feos.eos.PhaseDiagram.lle
        • feos.eos.PhaseDiagram.par_pure
        • feos.eos.PhaseDiagram.pure
        • feos.eos.PhaseDiagram.spinodal
        • feos.eos.PhaseDiagram.to_dict
      • feos.eos.estimator.Estimator
        • feos.eos.estimator.Estimator.__init__
        • feos.eos.estimator.Estimator.cost
        • feos.eos.estimator.Estimator.mean_absolute_relative_difference
        • feos.eos.estimator.Estimator.predict
        • feos.eos.estimator.Estimator.relative_difference
      • feos.eos.estimator.DataSet
        • feos.eos.estimator.DataSet.__init__
        • feos.eos.estimator.DataSet.binary_phase_diagram
        • feos.eos.estimator.DataSet.binary_vle_chemical_potential
        • feos.eos.estimator.DataSet.binary_vle_pressure
        • feos.eos.estimator.DataSet.cost
        • feos.eos.estimator.DataSet.diffusion
        • feos.eos.estimator.DataSet.equilibrium_liquid_density
        • feos.eos.estimator.DataSet.liquid_density
        • feos.eos.estimator.DataSet.mean_absolute_relative_difference
        • feos.eos.estimator.DataSet.predict
        • feos.eos.estimator.DataSet.relative_difference
        • feos.eos.estimator.DataSet.thermal_conductivity
        • feos.eos.estimator.DataSet.vapor_pressure
        • feos.eos.estimator.DataSet.viscosity
      • feos.eos.estimator.Loss
        • feos.eos.estimator.Loss.__init__
        • feos.eos.estimator.Loss.arctan
        • feos.eos.estimator.Loss.cauchy
        • feos.eos.estimator.Loss.huber
        • feos.eos.estimator.Loss.linear
        • feos.eos.estimator.Loss.softl1
      • feos.eos.estimator.Phase
        • feos.eos.estimator.Phase.__init__
    • feos.dft
      • feos.dft.HelmholtzEnergyFunctional
        • feos.dft.HelmholtzEnergyFunctional.__init__
        • feos.dft.HelmholtzEnergyFunctional.fmt
        • feos.dft.HelmholtzEnergyFunctional.gc_pcsaft
        • feos.dft.HelmholtzEnergyFunctional.max_density
        • feos.dft.HelmholtzEnergyFunctional.pcsaft
        • feos.dft.HelmholtzEnergyFunctional.pets
        • feos.dft.HelmholtzEnergyFunctional.saftvrqmie
      • feos.dft.HelmholtzEnergyFunctional.pcsaft
      • feos.dft.HelmholtzEnergyFunctional.gc_pcsaft
      • feos.dft.HelmholtzEnergyFunctional.pets
      • feos.dft.HelmholtzEnergyFunctional.saftvrqmie
      • feos.dft.HelmholtzEnergyFunctional.fmt
      • feos.dft.State
        • feos.dft.State.__init__
        • feos.dft.State.chemical_potential
        • feos.dft.State.chemical_potential_contributions
        • feos.dft.State.compressibility
        • feos.dft.State.critical_point
        • feos.dft.State.critical_point_binary
        • feos.dft.State.critical_point_pure
        • feos.dft.State.d2p_drho2
        • feos.dft.State.d2p_dv2
        • feos.dft.State.dc_v_dt
        • feos.dft.State.dln_phi_dnj
        • feos.dft.State.dln_phi_dp
        • feos.dft.State.dln_phi_dt
        • feos.dft.State.dmu_dni
        • feos.dft.State.dmu_dt
        • feos.dft.State.dp_dni
        • feos.dft.State.dp_drho
        • feos.dft.State.dp_dt
        • feos.dft.State.dp_dv
        • feos.dft.State.ds_dt
        • feos.dft.State.enthalpy
        • feos.dft.State.entropy
        • feos.dft.State.gibbs_energy
        • feos.dft.State.grueneisen_parameter
        • feos.dft.State.helmholtz_energy
        • feos.dft.State.henrys_law_constant
        • feos.dft.State.henrys_law_constant_binary
        • feos.dft.State.internal_energy
        • feos.dft.State.is_stable
        • feos.dft.State.isenthalpic_compressibility
        • feos.dft.State.isentropic_compressibility
        • feos.dft.State.isothermal_compressibility
        • feos.dft.State.joule_thomson
        • feos.dft.State.ln_phi
        • feos.dft.State.ln_phi_pure_liquid
        • feos.dft.State.ln_symmetric_activity_coefficient
        • feos.dft.State.mass
        • feos.dft.State.mass_density
        • feos.dft.State.massfracs
        • feos.dft.State.molar_enthalpy
        • feos.dft.State.molar_entropy
        • feos.dft.State.molar_gibbs_energy
        • feos.dft.State.molar_helmholtz_energy
        • feos.dft.State.molar_internal_energy
        • feos.dft.State.molar_isobaric_heat_capacity
        • feos.dft.State.molar_isochoric_heat_capacity
        • feos.dft.State.partial_molar_enthalpy
        • feos.dft.State.partial_molar_entropy
        • feos.dft.State.partial_molar_volume
        • feos.dft.State.pressure
        • feos.dft.State.pressure_contributions
        • feos.dft.State.residual_helmholtz_energy_contributions
        • feos.dft.State.specific_enthalpy
        • feos.dft.State.specific_entropy
        • feos.dft.State.specific_gibbs_energy
        • feos.dft.State.specific_helmholtz_energy
        • feos.dft.State.specific_internal_energy
        • feos.dft.State.specific_isobaric_heat_capacity
        • feos.dft.State.specific_isochoric_heat_capacity
        • feos.dft.State.speed_of_sound
        • feos.dft.State.spinodal
        • feos.dft.State.stability_analysis
        • feos.dft.State.structure_factor
        • feos.dft.State.thermal_expansivity
        • feos.dft.State.thermodynamic_factor
        • feos.dft.State.total_mass
        • feos.dft.State.total_molar_weight
        • feos.dft.State.tp_flash
      • feos.dft.StateVec
        • feos.dft.StateVec.__init__
        • feos.dft.StateVec.molar_enthalpy
        • feos.dft.StateVec.molar_entropy
        • feos.dft.StateVec.specific_enthalpy
        • feos.dft.StateVec.specific_entropy
        • feos.dft.StateVec.to_dict
      • feos.dft.PhaseEquilibrium
        • feos.dft.PhaseEquilibrium.__init__
        • feos.dft.PhaseEquilibrium.boiling_temperature
        • feos.dft.PhaseEquilibrium.bubble_point
        • feos.dft.PhaseEquilibrium.dew_point
        • feos.dft.PhaseEquilibrium.heteroazeotrope
        • feos.dft.PhaseEquilibrium.new_npt
        • feos.dft.PhaseEquilibrium.pure
        • feos.dft.PhaseEquilibrium.tp_flash
        • feos.dft.PhaseEquilibrium.vapor_pressure
        • feos.dft.PhaseEquilibrium.vle_pure_comps
      • feos.dft.PhaseDiagram
        • feos.dft.PhaseDiagram.__init__
        • feos.dft.PhaseDiagram.binary_vle
        • feos.dft.PhaseDiagram.binary_vlle
        • feos.dft.PhaseDiagram.bubble_point_line
        • feos.dft.PhaseDiagram.dew_point_line
        • feos.dft.PhaseDiagram.lle
        • feos.dft.PhaseDiagram.par_pure
        • feos.dft.PhaseDiagram.pure
        • feos.dft.PhaseDiagram.spinodal
        • feos.dft.PhaseDiagram.to_dict
      • feos.dft.Contributions
        • feos.dft.Contributions.__init__
      • feos.dft.Verbosity
        • feos.dft.Verbosity.__init__
      • feos.dft.FMTVersion
        • feos.dft.FMTVersion.__init__
      • feos.dft.DFTSolver
        • feos.dft.DFTSolver.__init__
        • feos.dft.DFTSolver.anderson_mixing
        • feos.dft.DFTSolver.newton
        • feos.dft.DFTSolver.picard_iteration
      • feos.dft.PlanarInterface
        • feos.dft.PlanarInterface.__init__
        • feos.dft.PlanarInterface.entropy
        • feos.dft.PlanarInterface.entropy_density
        • feos.dft.PlanarInterface.from_density_profile
        • feos.dft.PlanarInterface.from_pdgt
        • feos.dft.PlanarInterface.from_tanh
        • feos.dft.PlanarInterface.interfacial_enrichment
        • feos.dft.PlanarInterface.interfacial_thickness
        • feos.dft.PlanarInterface.internal_energy
        • feos.dft.PlanarInterface.relative_adsorption
        • feos.dft.PlanarInterface.residual
        • feos.dft.PlanarInterface.solve
      • feos.dft.SurfaceTensionDiagram
        • feos.dft.SurfaceTensionDiagram.__init__
      • feos.dft.ExternalPotential
        • feos.dft.ExternalPotential.CustomLJ93
        • feos.dft.ExternalPotential.CustomSteele
        • feos.dft.ExternalPotential.DoubleWell
        • feos.dft.ExternalPotential.FreeEnergyAveraged
        • feos.dft.ExternalPotential.HardWall
        • feos.dft.ExternalPotential.LJ93
        • feos.dft.ExternalPotential.SimpleLJ93
        • feos.dft.ExternalPotential.Steele
        • feos.dft.ExternalPotential.__init__
      • feos.dft.Geometry
        • feos.dft.Geometry.__init__
      • feos.dft.Pore1D
        • feos.dft.Pore1D.__init__
        • feos.dft.Pore1D.initialize
      • feos.dft.Pore2D
        • feos.dft.Pore2D.__init__
        • feos.dft.Pore2D.initialize
      • feos.dft.Pore3D
        • feos.dft.Pore3D.__init__
        • feos.dft.Pore3D.initialize
      • feos.dft.Adsorption1D
        • feos.dft.Adsorption1D.__init__
        • feos.dft.Adsorption1D.adsorption_isotherm
        • feos.dft.Adsorption1D.desorption_isotherm
        • feos.dft.Adsorption1D.equilibrium_isotherm
        • feos.dft.Adsorption1D.phase_equilibrium
      • feos.dft.Adsorption3D
        • feos.dft.Adsorption3D.__init__
        • feos.dft.Adsorption3D.adsorption_isotherm
        • feos.dft.Adsorption3D.desorption_isotherm
        • feos.dft.Adsorption3D.equilibrium_isotherm
        • feos.dft.Adsorption3D.phase_equilibrium
      • feos.dft.PairCorrelation
        • feos.dft.PairCorrelation.__init__
        • feos.dft.PairCorrelation.entropy
        • feos.dft.PairCorrelation.entropy_density
        • feos.dft.PairCorrelation.internal_energy
        • feos.dft.PairCorrelation.residual
        • feos.dft.PairCorrelation.solve
      • feos.dft.SolvationProfile
        • feos.dft.SolvationProfile.__init__
        • feos.dft.SolvationProfile.entropy
        • feos.dft.SolvationProfile.entropy_density
        • feos.dft.SolvationProfile.internal_energy
        • feos.dft.SolvationProfile.residual
        • feos.dft.SolvationProfile.solve
    • feos.pcsaft
      • feos.pcsaft.Identifier
        • feos.pcsaft.Identifier.__init__
        • feos.pcsaft.Identifier.from_json_str
        • feos.pcsaft.Identifier.to_json_str
      • feos.pcsaft.IdentifierOption
        • feos.pcsaft.IdentifierOption.__init__
      • feos.pcsaft.ChemicalRecord
        • feos.pcsaft.ChemicalRecord.__init__
        • feos.pcsaft.ChemicalRecord.from_json_str
        • feos.pcsaft.ChemicalRecord.from_smiles
        • feos.pcsaft.ChemicalRecord.to_json_str
      • feos.pcsaft.SmartsRecord
        • feos.pcsaft.SmartsRecord.__init__
        • feos.pcsaft.SmartsRecord.from_json
        • feos.pcsaft.SmartsRecord.from_json_str
        • feos.pcsaft.SmartsRecord.to_json_str
      • feos.pcsaft.DQVariants
        • feos.pcsaft.DQVariants.__init__
      • feos.pcsaft.PcSaftRecord
        • feos.pcsaft.PcSaftRecord.__init__
        • feos.pcsaft.PcSaftRecord.from_json_str
        • feos.pcsaft.PcSaftRecord.to_json_str
      • feos.pcsaft.PcSaftBinaryRecord
        • feos.pcsaft.PcSaftBinaryRecord.__init__
        • feos.pcsaft.PcSaftBinaryRecord.from_json_str
        • feos.pcsaft.PcSaftBinaryRecord.to_json_str
      • feos.pcsaft.PureRecord
        • feos.pcsaft.PureRecord.__init__
        • feos.pcsaft.PureRecord.from_json_str
        • feos.pcsaft.PureRecord.to_json_str
      • feos.pcsaft.SegmentRecord
        • feos.pcsaft.SegmentRecord.__init__
        • feos.pcsaft.SegmentRecord.from_json
        • feos.pcsaft.SegmentRecord.from_json_str
        • feos.pcsaft.SegmentRecord.to_json_str
      • feos.pcsaft.BinaryRecord
        • feos.pcsaft.BinaryRecord.__init__
        • feos.pcsaft.BinaryRecord.from_json
        • feos.pcsaft.BinaryRecord.from_json_str
        • feos.pcsaft.BinaryRecord.to_json_str
      • feos.pcsaft.BinarySegmentRecord
        • feos.pcsaft.BinarySegmentRecord.__init__
        • feos.pcsaft.BinarySegmentRecord.from_json
        • feos.pcsaft.BinarySegmentRecord.from_json_str
        • feos.pcsaft.BinarySegmentRecord.to_json_str
      • feos.pcsaft.PcSaftParameters
        • feos.pcsaft.PcSaftParameters.__init__
        • feos.pcsaft.PcSaftParameters.from_json
        • feos.pcsaft.PcSaftParameters.from_json_segments
        • feos.pcsaft.PcSaftParameters.from_json_smiles
        • feos.pcsaft.PcSaftParameters.from_model_records
        • feos.pcsaft.PcSaftParameters.from_multiple_json
        • feos.pcsaft.PcSaftParameters.from_records
        • feos.pcsaft.PcSaftParameters.from_segments
        • feos.pcsaft.PcSaftParameters.from_smiles
        • feos.pcsaft.PcSaftParameters.new_binary
        • feos.pcsaft.PcSaftParameters.new_pure
    • feos.epcsaft
      • feos.epcsaft.Identifier
        • feos.epcsaft.Identifier.__init__
        • feos.epcsaft.Identifier.from_json_str
        • feos.epcsaft.Identifier.to_json_str
      • feos.epcsaft.IdentifierOption
        • feos.epcsaft.IdentifierOption.__init__
      • feos.epcsaft.ChemicalRecord
        • feos.epcsaft.ChemicalRecord.__init__
        • feos.epcsaft.ChemicalRecord.from_json_str
        • feos.epcsaft.ChemicalRecord.from_smiles
        • feos.epcsaft.ChemicalRecord.to_json_str
      • feos.epcsaft.SmartsRecord
        • feos.epcsaft.SmartsRecord.__init__
        • feos.epcsaft.SmartsRecord.from_json
        • feos.epcsaft.SmartsRecord.from_json_str
        • feos.epcsaft.SmartsRecord.to_json_str
      • feos.epcsaft.ElectrolytePcSaftVariants
        • feos.epcsaft.ElectrolytePcSaftVariants.__init__
      • feos.epcsaft.ElectrolytePcSaftRecord
        • feos.epcsaft.ElectrolytePcSaftRecord.__init__
        • feos.epcsaft.ElectrolytePcSaftRecord.from_json_str
        • feos.epcsaft.ElectrolytePcSaftRecord.to_json_str
      • feos.epcsaft.ElectrolytePcSaftBinaryRecord
        • feos.epcsaft.ElectrolytePcSaftBinaryRecord.__init__
        • feos.epcsaft.ElectrolytePcSaftBinaryRecord.from_json_str
        • feos.epcsaft.ElectrolytePcSaftBinaryRecord.to_json_str
      • feos.epcsaft.PureRecord
        • feos.epcsaft.PureRecord.__init__
        • feos.epcsaft.PureRecord.from_json_str
        • feos.epcsaft.PureRecord.to_json_str
      • feos.epcsaft.SegmentRecord
        • feos.epcsaft.SegmentRecord.__init__
        • feos.epcsaft.SegmentRecord.from_json
        • feos.epcsaft.SegmentRecord.from_json_str
        • feos.epcsaft.SegmentRecord.to_json_str
      • feos.epcsaft.BinaryRecord
        • feos.epcsaft.BinaryRecord.__init__
        • feos.epcsaft.BinaryRecord.from_json
        • feos.epcsaft.BinaryRecord.from_json_str
        • feos.epcsaft.BinaryRecord.to_json_str
      • feos.epcsaft.BinarySegmentRecord
        • feos.epcsaft.BinarySegmentRecord.__init__
        • feos.epcsaft.BinarySegmentRecord.from_json
        • feos.epcsaft.BinarySegmentRecord.from_json_str
        • feos.epcsaft.BinarySegmentRecord.to_json_str
      • feos.epcsaft.ElectrolytePcSaftParameters
        • feos.epcsaft.ElectrolytePcSaftParameters.__init__
        • feos.epcsaft.ElectrolytePcSaftParameters.from_json
        • feos.epcsaft.ElectrolytePcSaftParameters.from_model_records
        • feos.epcsaft.ElectrolytePcSaftParameters.from_multiple_json
        • feos.epcsaft.ElectrolytePcSaftParameters.from_records
        • feos.epcsaft.ElectrolytePcSaftParameters.new_binary
        • feos.epcsaft.ElectrolytePcSaftParameters.new_pure
      • feos.epcsaft.PermittivityRecord
        • feos.epcsaft.PermittivityRecord.__init__
        • feos.epcsaft.PermittivityRecord.from_experimental_data
        • feos.epcsaft.PermittivityRecord.from_perturbation_theory
    • feos.gc_pcsaft
      • feos.gc_pcsaft.Identifier
        • feos.gc_pcsaft.Identifier.__init__
        • feos.gc_pcsaft.Identifier.from_json_str
        • feos.gc_pcsaft.Identifier.to_json_str
      • feos.gc_pcsaft.IdentifierOption
        • feos.gc_pcsaft.IdentifierOption.__init__
      • feos.gc_pcsaft.ChemicalRecord
        • feos.gc_pcsaft.ChemicalRecord.__init__
        • feos.gc_pcsaft.ChemicalRecord.from_json_str
        • feos.gc_pcsaft.ChemicalRecord.from_smiles
        • feos.gc_pcsaft.ChemicalRecord.to_json_str
      • feos.gc_pcsaft.SmartsRecord
        • feos.gc_pcsaft.SmartsRecord.__init__
        • feos.gc_pcsaft.SmartsRecord.from_json
        • feos.gc_pcsaft.SmartsRecord.from_json_str
        • feos.gc_pcsaft.SmartsRecord.to_json_str
      • feos.gc_pcsaft.GcPcSaftRecord
        • feos.gc_pcsaft.GcPcSaftRecord.__init__
        • feos.gc_pcsaft.GcPcSaftRecord.from_json_str
        • feos.gc_pcsaft.GcPcSaftRecord.to_json_str
      • feos.gc_pcsaft.SegmentRecord
        • feos.gc_pcsaft.SegmentRecord.__init__
        • feos.gc_pcsaft.SegmentRecord.from_json
        • feos.gc_pcsaft.SegmentRecord.from_json_str
        • feos.gc_pcsaft.SegmentRecord.to_json_str
      • feos.gc_pcsaft.BinarySegmentRecord
        • feos.gc_pcsaft.BinarySegmentRecord.__init__
        • feos.gc_pcsaft.BinarySegmentRecord.from_json
        • feos.gc_pcsaft.BinarySegmentRecord.from_json_str
        • feos.gc_pcsaft.BinarySegmentRecord.to_json_str
      • feos.gc_pcsaft.GcPcSaftEosParameters
        • feos.gc_pcsaft.GcPcSaftEosParameters.__init__
        • feos.gc_pcsaft.GcPcSaftEosParameters.from_json_segments
        • feos.gc_pcsaft.GcPcSaftEosParameters.from_json_smiles
        • feos.gc_pcsaft.GcPcSaftEosParameters.from_segments
        • feos.gc_pcsaft.GcPcSaftEosParameters.from_smiles
        • feos.gc_pcsaft.GcPcSaftEosParameters.phi
      • feos.gc_pcsaft.GcPcSaftFunctionalParameters
        • feos.gc_pcsaft.GcPcSaftFunctionalParameters.__init__
        • feos.gc_pcsaft.GcPcSaftFunctionalParameters.from_json_segments
        • feos.gc_pcsaft.GcPcSaftFunctionalParameters.from_json_smiles
        • feos.gc_pcsaft.GcPcSaftFunctionalParameters.from_segments
        • feos.gc_pcsaft.GcPcSaftFunctionalParameters.from_smiles
    • feos.cubic
      • feos.cubic.Identifier
        • feos.cubic.Identifier.__init__
        • feos.cubic.Identifier.from_json_str
        • feos.cubic.Identifier.to_json_str
      • feos.cubic.ChemicalRecord
        • feos.cubic.ChemicalRecord.__init__
        • feos.cubic.ChemicalRecord.from_json_str
        • feos.cubic.ChemicalRecord.from_smiles
        • feos.cubic.ChemicalRecord.to_json_str
      • feos.cubic.PureRecord
        • feos.cubic.PureRecord.__init__
        • feos.cubic.PureRecord.from_json_str
        • feos.cubic.PureRecord.to_json_str
      • feos.cubic.BinaryRecord
        • feos.cubic.BinaryRecord.__init__
        • feos.cubic.BinaryRecord.from_json
        • feos.cubic.BinaryRecord.from_json_str
        • feos.cubic.BinaryRecord.to_json_str
      • feos.cubic.PengRobinsonRecord
        • feos.cubic.PengRobinsonRecord.__init__
        • feos.cubic.PengRobinsonRecord.from_json_str
        • feos.cubic.PengRobinsonRecord.to_json_str
      • feos.cubic.PengRobinsonParameters
        • feos.cubic.PengRobinsonParameters.__init__
        • feos.cubic.PengRobinsonParameters.from_json
        • feos.cubic.PengRobinsonParameters.from_model_records
        • feos.cubic.PengRobinsonParameters.from_multiple_json
        • feos.cubic.PengRobinsonParameters.from_records
        • feos.cubic.PengRobinsonParameters.new_binary
        • feos.cubic.PengRobinsonParameters.new_pure
    • feos.pets
      • feos.pets.Identifier
        • feos.pets.Identifier.__init__
        • feos.pets.Identifier.from_json_str
        • feos.pets.Identifier.to_json_str
      • feos.pets.IdentifierOption
        • feos.pets.IdentifierOption.__init__
      • feos.pets.PureRecord
        • feos.pets.PureRecord.__init__
        • feos.pets.PureRecord.from_json_str
        • feos.pets.PureRecord.to_json_str
      • feos.pets.BinaryRecord
        • feos.pets.BinaryRecord.__init__
        • feos.pets.BinaryRecord.from_json
        • feos.pets.BinaryRecord.from_json_str
        • feos.pets.BinaryRecord.to_json_str
      • feos.pets.PetsBinaryRecord
        • feos.pets.PetsBinaryRecord.__init__
      • feos.pets.PetsRecord
        • feos.pets.PetsRecord.__init__
        • feos.pets.PetsRecord.from_json_str
        • feos.pets.PetsRecord.to_json_str
      • feos.pets.PetsParameters
        • feos.pets.PetsParameters.__init__
        • feos.pets.PetsParameters.from_json
        • feos.pets.PetsParameters.from_lists
        • feos.pets.PetsParameters.from_model_records
        • feos.pets.PetsParameters.from_multiple_json
        • feos.pets.PetsParameters.from_records
        • feos.pets.PetsParameters.from_values
        • feos.pets.PetsParameters.new_binary
        • feos.pets.PetsParameters.new_pure
    • feos.uvtheory
      • feos.uvtheory.Identifier
        • feos.uvtheory.Identifier.__init__
        • feos.uvtheory.Identifier.from_json_str
        • feos.uvtheory.Identifier.to_json_str
      • feos.uvtheory.IdentifierOption
        • feos.uvtheory.IdentifierOption.__init__
      • feos.uvtheory.PureRecord
        • feos.uvtheory.PureRecord.__init__
        • feos.uvtheory.PureRecord.from_json_str
        • feos.uvtheory.PureRecord.to_json_str
      • feos.uvtheory.BinaryRecord
        • feos.uvtheory.BinaryRecord.__init__
        • feos.uvtheory.BinaryRecord.from_json
        • feos.uvtheory.BinaryRecord.from_json_str
        • feos.uvtheory.BinaryRecord.to_json_str
      • feos.uvtheory.Perturbation
        • feos.uvtheory.Perturbation.__init__
      • feos.uvtheory.UVTheoryRecord
        • feos.uvtheory.UVTheoryRecord.__init__
        • feos.uvtheory.UVTheoryRecord.from_json_str
        • feos.uvtheory.UVTheoryRecord.to_json_str
      • feos.uvtheory.UVTheoryBinaryRecord
        • feos.uvtheory.UVTheoryBinaryRecord.__init__
      • feos.uvtheory.UVTheoryParameters
        • feos.uvtheory.UVTheoryParameters.__init__
        • feos.uvtheory.UVTheoryParameters.from_json
        • feos.uvtheory.UVTheoryParameters.from_lists
        • feos.uvtheory.UVTheoryParameters.from_model_records
        • feos.uvtheory.UVTheoryParameters.from_multiple_json
        • feos.uvtheory.UVTheoryParameters.from_records
        • feos.uvtheory.UVTheoryParameters.new_binary
        • feos.uvtheory.UVTheoryParameters.new_pure
        • feos.uvtheory.UVTheoryParameters.new_simple
    • feos.saftvrmie
      • feos.saftvrmie.Identifier
        • feos.saftvrmie.Identifier.__init__
        • feos.saftvrmie.Identifier.from_json_str
        • feos.saftvrmie.Identifier.to_json_str
      • feos.saftvrmie.IdentifierOption
        • feos.saftvrmie.IdentifierOption.__init__
      • feos.saftvrmie.PureRecord
        • feos.saftvrmie.PureRecord.__init__
        • feos.saftvrmie.PureRecord.from_json_str
        • feos.saftvrmie.PureRecord.to_json_str
      • feos.saftvrmie.BinaryRecord
        • feos.saftvrmie.BinaryRecord.__init__
        • feos.saftvrmie.BinaryRecord.from_json
        • feos.saftvrmie.BinaryRecord.from_json_str
        • feos.saftvrmie.BinaryRecord.to_json_str
      • feos.saftvrmie.SaftVRMieRecord
        • feos.saftvrmie.SaftVRMieRecord.__init__
        • feos.saftvrmie.SaftVRMieRecord.from_json_str
        • feos.saftvrmie.SaftVRMieRecord.to_json_str
      • feos.saftvrmie.SaftVRMieBinaryRecord
        • feos.saftvrmie.SaftVRMieBinaryRecord.__init__
        • feos.saftvrmie.SaftVRMieBinaryRecord.from_json_str
        • feos.saftvrmie.SaftVRMieBinaryRecord.to_json_str
      • feos.saftvrmie.SaftVRMieParameters
        • feos.saftvrmie.SaftVRMieParameters.__init__
        • feos.saftvrmie.SaftVRMieParameters.from_json
        • feos.saftvrmie.SaftVRMieParameters.from_model_records
        • feos.saftvrmie.SaftVRMieParameters.from_multiple_json
        • feos.saftvrmie.SaftVRMieParameters.from_records
        • feos.saftvrmie.SaftVRMieParameters.new_binary
        • feos.saftvrmie.SaftVRMieParameters.new_pure
    • feos.saftvrqmie
      • feos.saftvrqmie.FeynmanHibbsOrder
        • feos.saftvrqmie.FeynmanHibbsOrder.__init__
      • feos.saftvrqmie.Identifier
        • feos.saftvrqmie.Identifier.__init__
        • feos.saftvrqmie.Identifier.from_json_str
        • feos.saftvrqmie.Identifier.to_json_str
      • feos.saftvrqmie.IdentifierOption
        • feos.saftvrqmie.IdentifierOption.__init__
      • feos.saftvrqmie.PureRecord
        • feos.saftvrqmie.PureRecord.__init__
        • feos.saftvrqmie.PureRecord.from_json_str
        • feos.saftvrqmie.PureRecord.to_json_str
      • feos.saftvrqmie.BinaryRecord
        • feos.saftvrqmie.BinaryRecord.__init__
        • feos.saftvrqmie.BinaryRecord.from_json
        • feos.saftvrqmie.BinaryRecord.from_json_str
        • feos.saftvrqmie.BinaryRecord.to_json_str
      • feos.saftvrqmie.SaftVRQMieRecord
        • feos.saftvrqmie.SaftVRQMieRecord.__init__
        • feos.saftvrqmie.SaftVRQMieRecord.from_json_str
        • feos.saftvrqmie.SaftVRQMieRecord.to_json_str
      • feos.saftvrqmie.SaftVRQMieBinaryRecord
        • feos.saftvrqmie.SaftVRQMieBinaryRecord.__init__
      • feos.saftvrqmie.SaftVRQMieParameters
        • feos.saftvrqmie.SaftVRQMieParameters.__init__
        • feos.saftvrqmie.SaftVRQMieParameters.diameter
        • feos.saftvrqmie.SaftVRQMieParameters.epsilon_k_eff
        • feos.saftvrqmie.SaftVRQMieParameters.from_json
        • feos.saftvrqmie.SaftVRQMieParameters.from_model_records
        • feos.saftvrqmie.SaftVRQMieParameters.from_multiple_json
        • feos.saftvrqmie.SaftVRQMieParameters.from_records
        • feos.saftvrqmie.SaftVRQMieParameters.lammps_tables
        • feos.saftvrqmie.SaftVRQMieParameters.new_binary
        • feos.saftvrqmie.SaftVRQMieParameters.new_pure
        • feos.saftvrqmie.SaftVRQMieParameters.quantum_d
        • feos.saftvrqmie.SaftVRQMieParameters.sigma_eff
    • feos.joback
      • feos.joback.Identifier
        • feos.joback.Identifier.__init__
        • feos.joback.Identifier.from_json_str
        • feos.joback.Identifier.to_json_str
      • feos.joback.IdentifierOption
        • feos.joback.IdentifierOption.__init__
      • feos.joback.JobackRecord
        • feos.joback.JobackRecord.__init__
        • feos.joback.JobackRecord.from_json_str
        • feos.joback.JobackRecord.to_json_str
      • feos.joback.PureRecord
        • feos.joback.PureRecord.__init__
        • feos.joback.PureRecord.from_json_str
        • feos.joback.PureRecord.to_json_str
      • feos.joback.SegmentRecord
        • feos.joback.SegmentRecord.__init__
        • feos.joback.SegmentRecord.from_json
        • feos.joback.SegmentRecord.from_json_str
        • feos.joback.SegmentRecord.to_json_str
      • feos.joback.Joback
        • feos.joback.Joback.__init__
        • feos.joback.Joback.from_json
        • feos.joback.Joback.from_json_segments
        • feos.joback.Joback.from_json_smiles
        • feos.joback.Joback.from_model_records
        • feos.joback.Joback.from_multiple_json
        • feos.joback.Joback.from_records
        • feos.joback.Joback.from_segments
        • feos.joback.Joback.from_smiles
        • feos.joback.Joback.new_binary
        • feos.joback.Joback.new_pure
    • feos.dippr
      • feos.dippr.Identifier
        • feos.dippr.Identifier.__init__
        • feos.dippr.Identifier.from_json_str
        • feos.dippr.Identifier.to_json_str
      • feos.dippr.IdentifierOption
        • feos.dippr.IdentifierOption.__init__
      • feos.dippr.DipprRecord
        • feos.dippr.DipprRecord.__init__
        • feos.dippr.DipprRecord.eq100
        • feos.dippr.DipprRecord.eq107
        • feos.dippr.DipprRecord.eq127
        • feos.dippr.DipprRecord.from_json_str
        • feos.dippr.DipprRecord.to_json_str
      • feos.dippr.PureRecord
        • feos.dippr.PureRecord.__init__
        • feos.dippr.PureRecord.from_json_str
        • feos.dippr.PureRecord.to_json_str
      • feos.dippr.Dippr
        • feos.dippr.Dippr.__init__
        • feos.dippr.Dippr.from_json
        • feos.dippr.Dippr.from_model_records
        • feos.dippr.Dippr.from_multiple_json
        • feos.dippr.Dippr.from_records
        • feos.dippr.Dippr.new_binary
        • feos.dippr.Dippr.new_pure

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    • feos-core
      • The EquationOfState Trait
      • Thermodynamic States
  • API

Theory

  • Equations of state
    • Properties
    • Stability and critical points
  • Classical density functional theory
    • Euler-Lagrange equation
    • Functional derivatives
    • DFT solvers
    • Derivatives of density profiles
    • Enthalpy of adsorption and the Clausius-Clapeyron relation
    • Predictive density gradient theory
  • Models
    • Hard spheres
    • Association
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feos.eos.estimator.Estimator.predict¶

Estimator.predict(eos)¶

Return the properties as computed by the equation of state for each DataSet.

Parameters:

eos (EquationOfState) – The equation of state that is used.

Return type:

List[SIArray1]

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  • feos.eos.estimator.Estimator.predict
    • Estimator.predict()