From 788989a638a7c9b0c381f15c6d22eb802d833697 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Johannes=20Schm=C3=B6lder?= Date: Mon, 4 Sep 2023 11:17:18 +0200 Subject: [PATCH] v0.8.0 --- CADETProcess/__init__.py | 2 +- docs/source/release_notes/index.md | 1 + docs/source/release_notes/v0.8.0.md | 37 +++++++++++++++++++ .../process_evaluation/comparison.md | 2 +- setup.cfg | 2 +- 5 files changed, 41 insertions(+), 3 deletions(-) create mode 100644 docs/source/release_notes/v0.8.0.md diff --git a/CADETProcess/__init__.py b/CADETProcess/__init__.py index 03bdd044a..2128dd287 100644 --- a/CADETProcess/__init__.py +++ b/CADETProcess/__init__.py @@ -10,7 +10,7 @@ """ # Version information name = 'CADET-Process' -__version__ = '0.7.3' +__version__ = '0.8.0' # Imports from .CADETProcessError import * diff --git a/docs/source/release_notes/index.md b/docs/source/release_notes/index.md index 4da8afa67..e9cf7844e 100644 --- a/docs/source/release_notes/index.md +++ b/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 ``` diff --git a/docs/source/release_notes/v0.8.0.md b/docs/source/release_notes/v0.8.0.md new file mode 100644 index 000000000..df31a862b --- /dev/null +++ b/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 diff --git a/docs/source/user_guide/process_evaluation/comparison.md b/docs/source/user_guide/process_evaluation/comparison.md index d14337ad5..8a7597386 100644 --- a/docs/source/user_guide/process_evaluation/comparison.md +++ b/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 ) ``` diff --git a/setup.cfg b/setup.cfg index 9456d4e03..9569922c5 100644 --- a/setup.cfg +++ b/setup.cfg @@ -1,6 +1,6 @@ [metadata] name = CADET-Process -version = 0.7.3 +version = 0.8.0 author = Johannes Schmölder author_email = j.schmoelder@fz-juelich.de description = A Framework for Modelling and Optimizing Advanced Chromatographic Processes