All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

• Added new functions isenthalpic_compressibility, thermal_expansivity and grueneisen_parameter to State. #154

• Fixed a wrong reference state in the implementation of the Peng-Robinson equation of state. #151

• Fixed a bug that caused the bubble and dew point solvers to ignore the initial values for the opposing phase given by the user if no initial value for temperature/pressure was also given. #138

• Added PhaseDiagram::par_pure that uses rayon to calculate phase diagrams in parallel. #57
• Added StateVec::moles getter. #113
• Added public constructors PhaseDiagram::new and StateVec::new that allow the creation of the respective structs from a list of PhaseEquilibriums or States in Rust and Python. #113
• Added new variant EosError::Error which allows dispatching generic errors that are not covered by the existing variants. #98
• Added binary_records getter for parameter classes in Python. #104
• Added BinaryRecord::from_json and BinarySegmentRecord::from_json that read a list of records from a file. #104

• Added Sync and Send as supertraits to EquationOfState. #57
• Added Dual2_64 dual number to HelmholtzEnergy trait to facilitate efficient non-mixed second order derivatives. #94
• Renamed PartialDerivative::Second to PartialDerivative::SecondMixed. #94
• Added PartialDerivative::Second to enable non-mixed second order partial derivatives. #94
• Changed dp_dv_ and ds_dt_ to use Dual2_64 instead of HyperDual64. #94
• Added get_or_insert_with_d2_64 to Cache. #94
• The critical point algorithm now uses vector dual numbers to reduce the number of model evaluations and computation times. #96
• Renamed State::molar_volume to State::partial_molar_volume and State::ln_phi_pure to State::ln_phi_pure_liquid. #107
• Added a const generic parameter to PhaseDiagram that accounts for the number of phases analogously to PhaseEquilibrium. #113
• Removed generics for units in all structs and traits in favor of static SI units. #115

• Automatically generate all required data types to calculate higher order derivatives for equations of state implemented in Python. #114

• Updated pyo3 and numpy dependencies to 0.18. #119
• Updated quantity dependency to 0.6. #119
• Updated num-dual dependency to 0.6. #119

• Parameter::from_segments only calculates binary interaction parameters for unlike molecules. #104

• Added State::spinodal that calculates both spinodal points for a given temperature and composition using the same objective function that is also used in the critical point calculation. #23
• Added PhaseDiagram::bubble_point_line, PhaseDiagram::dew_point_line, and PhaseDiagram::spinodal to calculate phase envelopes for mixtures with fixed compositions. #23

• Made binary parameters in from_records Python routine an Option. #35
• Added panic with message when parsing missing Identifiers variants. #35
• Generalized the initialization routines for pure component VLEs at given temperature to multicomponent systems. #23
• Increased the default number of maximum iterations for binary critical point calculations from 50 to 200. #48

• Removed the (internal) SpinodalPoint struct that was used within density iterations in favor of a simpler interface. #23

• Avoid panicking when calculating ResidualNpt properties of states with negative pressures. #42

• Added pure_records getter in the impl_parameter macro. #54
• Implemented Deref and IntoIterator for StateVec for additional vector functionalities of the StateVec. #55
• Added StateVec.__len__ and StateVec.__getitem__ to allow indexing and iterating over StateVecs in Python. #55
• Added SegmentCount trait that allows the construction of parameter sets from arbitrary chemical records. #56
• Added ParameterHetero trait to generically provide utility functions for parameter sets of heterosegmented Helmholtz energy models. #56

• Changed datatype for binary parameters in interfaces of the from_records and new_binary methods for parameters to take either numpy arrays of f64 or a list of BinaryRecord as input. #54
• Modified PhaseDiagram.to_dict function in Python to account for pure components and mixtures. #55
• Changed StateVec to a tuple struct. #55
• Made cas field of Identifier optional. #56
• Added type parameter to FromSegments and made its from_segments function fallible for more control over model limitations. #56
• Reverted ChemicalRecord back to a struct that only contains the structural information (and not segment and bond counts). #56
• Made IdentifierOption directly usable in Python using PyO3's new #[pyclass] for fieldless enums feature. #58

• 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

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

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

• Fixed bug in predict of Estimator. #30

• Add pyproject.toml. #29

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

• Added method predict to Estimator. #27

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

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

• 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