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.

• 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