Added

• Added conversions between ParameterError and EosError to improve the error messages in some cases. #40
• Added new struct StateVec, that gives easy access to properties of lists of states, e.g. in phase diagrams. #48
• Added ln_symmetric_activity_coefficient and ln_phi_pure to the list of state properties that can be calculated. #50

Changed

• Removed State from EntropyScaling trait and adjusted associated methods to use temperature, volume and moles instead of state. #36
• Replaced the outer loop iterations for the critical point of binary systems with dedicated algorithms. #34
• Renamed VLEOptions to SolverOptions. #38
• Renamed methods of StateBuilder and the parameters in the State constructor in python to molar_enthalpy, molar_entropy, and molar_internal_energy. #35
• Removed PyContributions and PyVerbosity in favor of a simpler implementation using PyO3's new #[pyclass] for fieldless enums feature. #41
• Renamed Contributions::Residual to Contributions::ResidualNvt and Contributions::ResidualP to Contributions::ResidualNpt. #43
• Renamed macro impl_vle_state! to impl_phase_equilibrium!. #48
• Removed _t and _p functions in favor of simpler interfaces. The kind of specification (temperature or pressure) is determined from the unit of the argument. #48
  • PhaseEquilibrium::pure_t, PhaseEquilibrium::pure_p -> PhaseEquilibrium::pure
  • PhaseEquilibrium::vle_pure_comps_t, PhaseEquilibrium::vle_pure_comps_p -> PhaseEquilibrium::vle_pure_comps
    The PhaseEquilibria returned by this function now have the same number of components as the (mixture) eos, that it is called with.
  • PhaseEquilibrium::bubble_point_tx, PhaseEquilibrium::bubble_point_px -> PhaseEquilibrium::bubble_point
  • PhaseEquilibrium::dew_point_tx, PhaseEquilibrium::dew_point_px -> PhaseEquilibrium::dew_point
  • PhaseEquilibrium::heteroazeotrope_t, PhaseEquilibrium::heteroazeotrope_p -> PhaseEquilibrium::heteroazeotrope
  • State::critical_point_binary_t, State::critical_point_binary_p -> State::crititcal_point_binary
• Combined PhaseDiagramPure and PhaseDiagramBinary into a single struct PhaseDiagram and renamed its constructors. Properties of the phase diagram are available from the vapor and liquid getters, that return StateVecs. #48
  • PhaseDiagramPure::new -> PhaseDiagram::pure
  • PhaseDiagramBinary::new_txy, PhaseDiagramBinary::new_pxy -> PhaseDiagram::binary_vle
  • PhaseDiagramBinary::new_txy_lle, PhaseDiagramBinary::new_pxy_lle -> PhaseDiagram::lle
  • PhaseDiagramHetero::new_txy, PhaseDiagramHetero::new_pxy -> PhaseDiagram::binary_vlle
    which still returns an instance of PhaseDiagramHetero
• Changed the internal implementation of the Peng-Robinson equation of state to use contributions like the more complex equations of state and removed the suggestion to overwrite the evaluate_residual function of EquationOfState. #51
• Moved the creation of the python module to the build_wheel auxilliary crate, so that only the relevant structs and macros are available for the dependents. #47

Removed

• Removed the utils module containing DataSet and Estimator in favor of a separate crate. #47

Packaging

• Updated pyo3 and numpy dependencies to 0.16.
• Updated num-dual dependency to 0.5.
• Updated quantity dependency to 0.5.

Fixed

• Fixed bug in predict of Estimator. #30

Added

• Add pyproject.toml. #29

Added

• Added method predict to Estimator. #27

Changed

• Changed method for vapor pressure in DataSet to vapor_pressure (was pressure of VLE liquid phase). #27

Fixed

• Fix state constructor for T, p, V, x_i specification. #26

Added

• Added the following properties to State: #21
  • dp_drho partial derivative of pressure w.r.t. density
  • d2p_drho2 second partial derivative of pressure w.r.t. density
  • isothermal_compressibility the isothermal compressibility
• Read a list of segment records directly from a JSON file. #22

Changed

• Changed ChemicalRecord to an enum that can hold either the full structural information of a molecule or only segment and bond counts and added an Identifier. #19
• Removed the chemical_record field from PureRecord and made model_record non-optional. #19

Added

• Added from_multiple_json function to Parameter trait that is able to read parameters from separate JSON files. #15

Packaging

• Updated pyo3 and numpy dependencies to 0.15.
• Updated quantity dependency to 0.4.
• Updated num-dual dependency to 0.4.
• Removed ndarray-linalg and ndarray-stats dependencies.
• Removed obsolete features for the selection of the BLAS/LAPACK library.

Initial release