v0.9.0

[prehner]

Added

• Integrated the functionalities of feos-ad. #289
  • In Rust: Full access to arbitrary derivatives of properties and phase equilibria with respect to model parameters. See, e.g., feos-campd for an application to molecular design.
  • In Python: Specialized functions for the parallel evaluation of relevant properties (vapor pressure, liquid density, bubble/dew point pressure) including the gradients with respect to model parameters for parameter estimations or the inclusion in backpropagation frameworks.
• Implement pure-component multiparameter equations of state from CoolProp. #301

Changed

• ⚠️ Changed the format of parameter files. The contents of the old model_record field are now flattened into the PureRecord/SegmentRecord. #233
• Generalized the implementation of association to allow for arbitrarily many association sites per molecule or group and full control over each interaction. #233 #290
• Reimplemented the Python interface to avoid the necessity of having multiple classes with the same name.
  • feos.eos.State and feos.dft.State (and analogous classes) are combined into feos.State. #274
  • All feos.<model>.PureRecord (and similar classes) are combined into feos.PureRecord. #271
• All Python classes are exported at the package root. #309
• Add initial density as optional argument to critical point algorithms. #300

Packaging

• Updated quantity dependency to 0.12.
• Updated num-dual dependency to 0.12.
• Updated numpy, PyO3 and pythonize dependencies to 0.27.
• Updated nalgebra dependency to 0.34.

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This discussion was created from the release v0.9.0.