v0.9.0

CADETProcess/__init__.py

@@ -9,15 +9,16 @@
 See https://cadet-process.readthedocs.io for complete documentation.
 """
 # Version information
-name = 'CADET-Process'
-__version__ = '0.8.0'
+name = "CADET-Process"
+__version__ = "0.9.0"
 
 # Imports
 from .CADETProcessError import *
 
 from . import log
 
 from .settings import Settings
+
 settings = Settings()
 
 from . import sysinfo

docs/source/release_notes/index.md

@@ -10,4 +10,5 @@ v0.7.1
 v0.7.2
 v0.7.3
 v0.8.0
+v0.9.0
 ```

docs/source/release_notes/v0.9.0.md

@@ -0,0 +1,98 @@
+# v0.9.0
+
+**CADET-Process** v0.9.0 is the culmination of 6 months of hard work.
+It contains many new features, numerous bug-fixes, improved test coverage and better
+documentation.
+All users are encouraged to upgrade to this release, as there are a large number of bug-fixes and optimizations.
+
+This release requires Python 3.9+
+
+## Highlights and new features of this release
+
+### {mod}`CADETProcess.processModel` improvements
+
+#### Support for new adsorption models
+
+In this version, a couple of new isotherms are supported in **CADET-Process**:
+
+- {class}`~CADETProcess.processModel.LangmuirLDFLiquidPhase`: A multi-component Langmuir binding model using a linear driving force approximation based on the equilibrium concentration c* for given q.
+- {class}`~CADETProcess.processModel.HICConstantWaterActivity`: A HIC binding model assuming constant water activity.
+- {class}`~CADETProcess.processModel.HICWaterOnHydrophobicSurfaces`: A HIC binding model published in Wang et al. 2016.
+
+#### Improving flow rate calculations
+
+Previously, **CADET-Process** used symbolic mathematics (`sympy`) during pre-processing to calculate the flow rates for every unit operation.
+While this didn't cause any issue for small systems, it made the pre-processing times unacceptably long for big multi-column systems.
+By formulating the problem as a linear algebraic problem, which can be solved using `np.linalg.solve`, the computation times could be reduced by several orders of magnitude.
+For more information, visit [the Forum](https://forum.cadet-web.de/t/improving-the-flowrate-calculation/795) or check out the corresponding [PR](https://github.com/fau-advanced-separations/CADET-Process/pull/71).
+
+Thanks to @dion-is for bringing this to our attention and to @daklauss for implementing this improvement!
+
+### {mod}`CADETProcess.optimization` improvements
+
+#### Implement a Bayesian optimization algorithm for CADET-Process based on ax
+
+Many of the optimization problems encountered in model-based design involve high-dimensional spaces with multiple objectives and constraints.
+However, established optimizers are often ineffective for these complex problems because they are either designed for single objectives, lack adequate support for nonlinear constraints, or are not suitable for global optimization.
+
+In recent years, Bayesian Optimization (BO) has emerged as a promising technique to effectively tackle these challenges.
+This method approximates the objective function using surrogate models such as Gaussian process regression (GPR) and utilizes an acquisition function to balance exploration and exploitation of the parameter space.
+
+In this release, [ax](https://github.com/facebook/Ax) as been added to **CADET-Process**.
+Different algorithms can be used, e.g. {class}`~CADETProcess.optimizer.GPEI` for single-objective and {class}`~CADETProcess.optimizer.NEHVI` for multi-objective optimization.
+
+Thanks to @flo-schu for contributing this extension to **CADET-Process**!
+
+#### Allow specifying objectives as maximization problem
+
+Previously, all objective functions defined in an {class}`~CADETProcess.optimization.OptimizationProblem` were expected to return a value that was to be minimized.
+However, in reality, objectives are often to be maximized (e.g. a productivity).
+
+In this release, a new `minimize` flag was introduced to the {meth}`~CADETProcess.optimization.OptimizationProblem.add_objectives` method.
+If `minimize` is `False`, the result will automatically be multiplied with `-1` internally to convert the maximization problem to a minimization problem.
+For reporting, the original value is then used.
+The default is `maximize=True`.
+
+Moreover, for nonlinear constraints, the user can now specify a `comparison_operator` in the {meth}`~CADTProcess.optimization.OptimizationProblem.add_nonliner_constraints` method which is used to compare the output of the nonlinear constraint function with the specified bounds.
+By default, the operator is `'le'`, indicating that the value returned by the function must be less or equal to the specified bound.
+In any case, the "true" value of the nonlinear constraint function, as well as the constraint violation are stored for reporting, where positive values indicate the constraint is not satisfied.
+
+### {mod}`CADETProcess.modelBuilder` improvements
+
+#### Add triangle theory design methods for SMB systems
+
+To facilitate the setup of SMB processes, a new {class}`~CADETProcess.modelBuilder.SMBBuilder` was added which automatically configures {class}`~CADETProcess.processModel.FlowSheet` and {class}`~CADETProcess.processModel.Process` of a 4-zone SMB.
+Moreover, design methods based on the so-called triangle theory have been added to determine optimal flow rates of the SMB system for linear and Langmuir isotherms.
+For more information, refer to {ref}`smb_builder_tutorial`.
+
+## Issues closed for 0.9.0
+
+- [50](https://github.com/fau-advanced-separations/CADET-Process/issues/50): Add support for linear equality constraints in hopsy.
+- [67](https://github.com/fau-advanced-separations/CADET-Process/issues/67): Improving flow rate calculations.
+- [99](https://github.com/fau-advanced-separations/CADET-Process/issues/99): Overhaul post-processing in Optimization
+- [117](https://github.com/fau-advanced-separations/CADET-Process/issues/117): A linear constraint with two linear variables still raises an issue if any non-linear variables are present in the system.
+- [118](https://github.com/fau-advanced-separations/CADET-Process/issues/118): Issue with return types of evaluation functions.
+
+## Pull requests for 0.9.0
+
+- [34](https://github.com/fau-advanced-separations/CADET-Process/pull/34): Implement a bayesian opimization algorithm for CADET-Process based on ax.
+- [65](https://github.com/fau-advanced-separations/CADET-Process/pull/65): Add adapter for LangmuirLDFLiquidPhase.
+- [66](https://github.com/fau-advanced-separations/CADET-Process/pull/66): Fix evaluation objects in objectives.
+- [68](https://github.com/fau-advanced-separations/CADET-Process/pull/68): Fix indices for optimization of sized parameters with size==1.
+- [71](https://github.com/fau-advanced-separations/CADET-Process/pull/71): Improving flow rate calculation.
+- [74](https://github.com/fau-advanced-separations/CADET-Process/pull/74): Add support for initial values with linear equality constraints.
+- [76](https://github.com/fau-advanced-separations/CADET-Process/pull/76): Fix bad initial value for Yamamoto method.
+- [77](https://github.com/fau-advanced-separations/CADET-Process/pull/77): Improve preprocessing time.
+- [78](https://github.com/fau-advanced-separations/CADET-Process/pull/78): Fix calculation of conversion rates for MSSMA model.
+- [79](https://github.com/fau-advanced-separations/CADET-Process/pull/79): Fix behavior of comparisons to references with multiple components.
+- [82](https://github.com/fau-advanced-separations/CADET-Process/pull/82): Fix callbacks with dependencies.
+- [84](https://github.com/fau-advanced-separations/CADET-Process/pull/84): Improve handling of initial values.
+- [91](https://github.com/fau-advanced-separations/CADET-Process/pull/91): Improve behavior of evaluate_callbacks with individuals without x_untransformed.
+- [92](https://github.com/fau-advanced-separations/CADET-Process/pull/92): Add plot method to TransformBase.
+- [69](https://github.com/fau-advanced-separations/CADET-Process/pull/69): Add HIC binding model adapters.
+- [101](https://github.com/fau-advanced-separations/CADET-Process/pull/101): Allow setting state for dependent events.
+- [110](https://github.com/fau-advanced-separations/CADET-Process/pull/66): Improve fractionation behavior when encountering empty fractions.
+- [113](https://github.com/fau-advanced-separations/CADET-Process/pull/66): Add triangle theory design methods for SMB systems.
+- [114](https://github.com/fau-advanced-separations/CADET-Process/pull/114): Improve optimization post processing
+- [115](https://github.com/fau-advanced-separations/CADET-Process/pull/115): Allow specifying objectives as maximization problem.
+- [116](https://github.com/fau-advanced-separations/CADET-Process/pull/116): Fix/non linear variables uninvolved in linear rules.

setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = CADET-Process
-version = 0.8.0
+version = 0.9.0
 author = Johannes Schmölder
 author_email = [email protected]
 description = A Framework for Modelling and Optimizing Advanced Chromatographic Processes