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.

• Implemented HelmholtzEnergyFunctional for EquationOfState to be able to use functionals as equations of state. #158

• HelmholtzEnergyFunctional: added Components trait as trait bound and removed ideal_gas method. #158
• DFT<F> now implements Residual and furthermore IdealGas if F implements IdealGas. #158
• What properties (and contributions) of DFTProfile are available now depends on whether an ideal gas model is provided or not. #158

• Removed DefaultIdealGasContribution #158
• Removed getters for chemical_potential (for profiles) and molar_gibbs_energy (for Adsorption1D and Adsorption3D) from Python interface. #158

• Updated num-dual dependency to 0.7. #137

• Added new methods drho_dmu, drho_dp and drho_dt that calculate partial derivatives of density profiles to every DFT profile. Also includes direct access to the integrated derivatives dn_dmu, dn_dp and dn_dt. #134
• Added enthalpy_of_adsoprtion and partial_molar_enthalpy_of_adsorption getters to pores and adsorption isotherms. #135

• PlanarInterface now has methods for the calculation of the 90-10 interface thickness (PlanarInterface::interfacial_thickness), interfacial enrichtment (PlanarInterface::interfacial_enrichment), and relative adsorption (PlanarInterface::relative_adsorption). #64
• Added a matrix-free Newton DFT solver that uses GMRES for the linear subproblem. #75
• Solver metrics like execution time and the residuals are automatically logged during every computation. The results can be accessed via the solver_log field of DFTProfile. #75

• Added Send and Sync as supertraits to HelmholtzEnergyFunctional and all related traits. #57
• Renamed the 3d_dft feature to rayon in accordance to the other feos crates. #62
• internally rewrote the implementation of the Euler-Lagrange equation to use a bulk density instead of the chemical potential as variable. #60
• Renamed the parameter beta of the Picard iteration and Anderson mixing solvers to damping_coefficient. #75
• Removed generics for units in all structs and traits in favor of static SI units. #115

• Fixed the sign of vector weighted densities in Cartesian and cylindrical geometries. The wrong sign had no effects on the Helmholtz energy and thus on density profiles. #120

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

• The 3D DFT functionalities (3D pores, solvation free energy, free-energy-averaged potentials) are hidden behind the new 3d_dft feature. For the Python package, the feature is always enabled. #51

• Adsorption::equilibrium_isotherm, Adsorption::adsorption_isotherm, and Adsorption::desorption_isotherm only accept SIArray1s as input for the pressure discretization. #50
• For the calculation of desorption isotherms and the filled branches of equilibrium isotherms, the density profiles are initialized using a liquid bulk density. #50

• Added getters for the fields of Pore1D in Python. #30
• Added Steele potential with custom combining rules. #29

• Made FMT functional more flexible w.r.t. the shape of the weight functions. #31
• Changed interface of PairCorrelationFunction to facilitate the calculation of pair correlation functions in mixtures. #29

• Moved the implementation of fundamental measure theory to the feos crate. #27

• Added grand_potential_density getter for DFT profiles in Python. #22

• Renamed AxisGeometry to Geometry. #19
• Removed PyGeometry and PyFMTVersion in favor of a simpler implementation using PyO3's new #[pyclass] for fieldless enums feature. #19
• DFTSolver now uses Verbosity instead of a bool to control its output. #19
• SurfaceTensionDiagram now uses the new StateVec struct to access properties of the bulk phases. #19
• Pore1D::initialize and Pore3D::initialize now accept initial values for the density profiles as optional arguments. #24
• Internally restructured the DFT structure to avoid redundant data. #24
• Removed the m function in FluidParameters, it is instead inferred from HelmholtzEnergyFunctional which is now a supertrait of FluidParameters. #24
• Added optional field cutoff_radius to ExternalPotential::FreeEnergyAveraged. #25

• Updated pyo3 and numpy dependencies to 0.16.
• Updated quantity dependency to 0.5.
• Updated num-dual dependency to 0.5.
• Updated feos-core dependency to 0.2.
• Updated ang dependency to 0.6.
• Removed log dependency.

• The pore volume for Pore3D is now also accesible from Python. #16

• The pore volume using Helium at 298 K as reference is now directly accesible from Pore1D and Pore3D. #13

• Removed the unsendable tag from python classes wherever possible. #14

• HelmholtzEnergyFunctionals can now overwrite the ideal_gas method to provide a non-default ideal gas contribution that is accounted for in the calculation of the entropy, the internal energy and other properties. #10

• Removed the functional field in Pore1D and Pore3D. #9

• Fixed the units of default values for adsorption isotherms. #8

• Updated rustdct dependency to 0.7.

• Initial release