v0.8.0

CADETProcess/__init__.py

@@ -10,7 +10,7 @@
 """
 # Version information
 name = 'CADET-Process'
-__version__ = '0.7.3'
+__version__ = '0.8.0'
 
 # Imports
 from .CADETProcessError import *

docs/source/release_notes/index.md

@@ -9,4 +9,5 @@ v0.7.0
 v0.7.1
 v0.7.2
 v0.7.3
+v0.8.0
 ```

docs/source/release_notes/v0.8.0.md

@@ -0,0 +1,37 @@
+# v0.8.0
+
+**CADET-Process** v0.8.0 is the culmination of the last 6 months of development.
+All users are encouraged to upgrade to this release.
+This release requires Python 3.9+
+
+
+## Highlights of this release
+- Overhaul of parameter descriptors: Cleaner structure, new validation methods and improved testing.
+- Improved indexing for multidimensional parameters for events and optimization variables.
+- Improved parallelization: Selector for backend allows more flexibility when running optimization on multiple cores.
+- Overhaul of `reactions` module: Individual reaction parameters can now be accessed using the standard `parameters` interface (required for optimization).
+- Improved handling of variable transforms for optimization problems with linear constraints.
+
+## Breaking changes
+
+### Adsorption rates and reference concentrations
+The parameter behavior for adsorption rates in CADET-Core and CADET-Process has been a point of discussion.
+This parameter can represent either the "real" $k_a$ or the transformed $\tilde{k}_{a}$, depending on whether a reference concentration is used in binding models such as SMA.
+
+To clarify this, CADET-Process initially introduced the `adsorption_rate` parameter to always signify the "real" $k_a$.
+An additional internal property, `adsorption_rate_transformed`, was introduced to handle the transformation automatically before passing the value to CADET-Core.
+This aimed to simplify the transfer of values to different reference concentrations or adsorption models.
+
+Despite these efforts, this inconsistency between CADET-Core and CADET-Process lead to some confusion among users.
+
+Starting from CADET-Process v0.8.0, a more harmonized approach has been adopted.
+Now, `adsorption_rate` and `desorption_rate` in the SMA model (and similar models) directly map to $k_a$/$k_d$ of CADET-Core, thus representing the transformed parameters.
+For users who still need access to the "real" parameter values, for example, when transferring parameters between different systems, the attributes `adsorption_rate_untransformed` and `desorption_rate_untransformed` have been introduced into CADET-Process binding model classes.
+
+## Pull requests for 0.8.0
+- [38](https://github.com/fau-advanced-separations/CADET-Process/pull/38): Fix parallelization error `Cadet` object has no attribute `_is_file_class`
+- [40](https://github.com/fau-advanced-separations/CADET-Process/pull/40): Add selector for parallelization backend
+- [46](https://github.com/fau-advanced-separations/CADET-Process/pull/46): Fix linear constraints error in Scipy
+- [54](https://github.com/fau-advanced-separations/CADET-Process/pull/54): Fix indexing for Events and OptimizationVariables
+- [55](https://github.com/fau-advanced-separations/CADET-Process/pull/55): Rework interface regarding reference concentrations
+- [59](https://github.com/fau-advanced-separations/CADET-Process/pull/59): Fix/change addict version

docs/source/user_guide/process_evaluation/comparison.md

@@ -97,7 +97,7 @@ This is particularly useful if system noise (e.g. injection peaks) should be ign
 
 ```{code-cell} ipython3
 comparator.add_difference_metric(
-    'SSE', reference, 'column.outlet', start=5*60, end=7*60
+    'SSE', reference, 'column.outlet', start=3*60, end=6*60
 )
 ```
 

setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = CADET-Process
-version = 0.7.3
+version = 0.8.0
 author = Johannes Schmölder
 author_email = [email protected]
 description = A Framework for Modelling and Optimizing Advanced Chromatographic Processes