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CHANGELOG.md

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Changelog

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.

[Unreleased]

Added

  • Added getters for the fields of Pore1D in Python. #30

Changed

  • 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

[0.2.0] - 2022-04-12

Added

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

Changed

  • 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

Packaging

  • 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.

[0.1.3] - 2022-02-17

Fixed

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

[0.1.2] - 2022-02-16

Added

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

Changed

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

[0.1.1] - 2022-02-14

Added

  • 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

Changed

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

Fixed

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

Packaging

  • Updated rustdct dependency to 0.7.

[0.1.0] - 2021-12-22

Added

  • Initial release