v0.10.0

.zenodo.json

@@ -1,5 +1,5 @@
 {
-    "title": "CADET-Process v0.9.1",
+    "title": "CADET-Process v0.10.0",
     "upload_type": "software",
     "creators": [
         {
@@ -16,6 +16,16 @@
             "name": "Schunck, Florian",
             "orcid": "0000-0001-7245-953X",
             "affiliation": "Forschungszentrum Jülich"
+        },
+        {
+            "name": "Klauß, Daniel",
+            "orcid": "0009-0005-2022-7776",
+            "affiliation": "Forschungszentrum Jülich"
+        },
+        {
+            "name": "Lanzrath, Hannah",
+            "orcid": "0000-0002-2675-9002",
+            "affiliation": "Forschungszentrum Jülich"
         }
     ],
     "license": "GPL-3.0",
@@ -29,7 +39,7 @@
         "general rate model",
         "Python"
     ],
-    "version": "0.9.1",
+    "version": "0.10.0",
     "access_right": "open",
     "communities": [{"identifier": "open-source"}],
     "doi": "10.5281/zenodo.14202878"

CADETProcess/__init__.py

@@ -10,7 +10,7 @@
 """
 # Version information
 name = "CADET-Process"
-__version__ = "0.9.1"
+__version__ = "0.10.0"
 
 # Imports
 from .CADETProcessError import *

docs/source/release_notes/index.md

@@ -12,4 +12,5 @@ v0.7.3
 v0.8.0
 v0.9.0
 v0.9.1
+v0.10.0
 ```

docs/source/release_notes/v0.10.0.md

@@ -0,0 +1,92 @@
+# v0.10.0
+
+**CADET-Process** v0.10.0 is the culmination of 7 months of dedicated development and collaboration.
+This release introduces significant new features, critical bug fixes, enhanced test coverage, and improved documentation.
+We strongly encourage all users to upgrade to this version for better performance and new functionalities.
+
+This release requires Python 3.10+.
+
+## Highlights and new features of this release
+
+### {mod}`CADETProcess.processModel` improvements
+
+- **Support for Unit Operations with Multiple Ports**:
+  Enhanced flexibility in modeling systems by introducing support for unit operations that handle multiple input and output ports.
+
+- **Add MCT Model**:
+  A new Model for Multicomponent Transport (MCT) is introduced, expanding the capabilities of the library for simulating advanced separation processes.
+
+### {mod}`CADETProcess.comparison` improvements
+
+- **Add Fractionation Metric**:
+  A new metric for assessing the fractionation efficiency of processes has been added, improving the comparison and analysis of simulation results.
+
+### {mod}`CADETProcess.simulator` improvements
+
+- **Integration of DG method**:
+  Adaptation to the new spatial discontinuous Galerkin discretization method (DG) of CADET-Core, enhancing the computational performance of chromatography models.
+  Please refer to our corresponding publication and the updated documentation for information on optimal discretization parameters.
+- **Integration of C-API**:
+  Adaptation to the new in-memory interface of CADET-Core, improving the speed of simulation startup and writing of solution output.
+
+### {mod}`CADETProcess.optimization` improvements
+
+- **Add qNParEGO Optimization**:
+  Integration of the qNParEGO interface, providing support for advanced multi-objective optimization with faster convergence and broader applicability.
+
+- **General Optimization Improvements**:
+  Multiple refinements and updates to optimization processes, including improved handling of constraints and optimization problem setup.
+
+## Issues closed for 0.10.0
+
+- [6](https://github.com/fau-advanced-separations/CADET-Process/issues/6): Use CADET C-API
+- [139](https://github.com/fau-advanced-separations/CADET-Process/issues/139): Connecting Outlet unit operation to other operations now raises a proper Exception.
+- [151](https://github.com/fau-advanced-separations/CADET-Process/issues/151): Fixed divide-by-zero error in `pearsonr_mat` when simulations finish without elution.
+- [160](https://github.com/fau-advanced-separations/CADET-Process/issues/160): GRM ParticleSolution errors for npar = 1
+- [164](https://github.com/fau-advanced-separations/CADET-Process/issues/164): Bug in component system with molecular_weight
+- [174](https://github.com/fau-advanced-separations/CADET-Process/issues/174): ImportError: cannot import name 'FixedNoiseGP' from 'botorch.models.gp_regression'
+- [176](https://github.com/fau-advanced-separations/CADET-Process/issues/176): Can't simulate LRMP with ncols = 1
+- [178](https://github.com/fau-advanced-separations/CADET-Process/issues/178): Addressed exceptions in Ax optimizer options.
+- [183](https://github.com/fau-advanced-separations/CADET-Process/issues/183): Add a Release Guide for CADET-Process
+- [193](https://github.com/fau-advanced-separations/CADET-Process/issues/193): Add tests that check n_par = 1 and n_col = 1 works for UOs that allow this specification
+
+## Pull requests for 0.10.0
+
+- [86](https://github.com/fau-advanced-separations/CADET-Process/pull/86): Add fractionation metric.
+- [108](https://github.com/fau-advanced-separations/CADET-Process/pull/108): Add Fanout Cache.
+- [109](https://github.com/fau-advanced-separations/CADET-Process/pull/109): Calculate volumetric flow from u.
+- [127](https://github.com/fau-advanced-separations/CADET-Process/pull/127): Unify calling evaluation functions for individuals and populations.
+- [130](https://github.com/fau-advanced-separations/CADET-Process/pull/130): Add qNParEGO Ax MOO Interface.
+- [137](https://github.com/fau-advanced-separations/CADET-Process/pull/137): Always inherit cadet path.
+- [138](https://github.com/fau-advanced-separations/CADET-Process/pull/138): Fix documentation for AntiLangmuir isotherm.
+- [140](https://github.com/fau-advanced-separations/CADET-Process/pull/140): Fix add_concentration_profile
+- [141](https://github.com/fau-advanced-separations/CADET-Process/pull/141): Adapt to new DG interface in CADET-Core.
+- [142](https://github.com/fau-advanced-separations/CADET-Process/pull/142): Fix/use minutes.
+- [143](https://github.com/fau-advanced-separations/CADET-Process/pull/143): Fix/inlet outlet connections.
+- [148](https://github.com/fau-advanced-separations/CADET-Process/pull/148): Improve tearDown after tests.
+- [149](https://github.com/fau-advanced-separations/CADET-Process/pull/149): Enable colloidal binding.
+- [150](https://github.com/fau-advanced-separations/CADET-Process/pull/150): Avoid duplicate entries in user_solution_times.
+- [152](https://github.com/fau-advanced-separations/CADET-Process/pull/152): Optimization improvements.
+- [154](https://github.com/fau-advanced-separations/CADET-Process/pull/154): Fix plot_at_position.
+- [155](https://github.com/fau-advanced-separations/CADET-Process/pull/155): Fix pearsonr_mat divide by zero error.
+- [157](https://github.com/fau-advanced-separations/CADET-Process/pull/157): Add create_LWE.
+- [159](https://github.com/fau-advanced-separations/CADET-Process/pull/159): Support numpy v2.
+- [163](https://github.com/fau-advanced-separations/CADET-Process/pull/163): Add linear threshold parameter for mobile phase modulator
+- [165](https://github.com/fau-advanced-separations/CADET-Process/pull/165): Remove setup.cfg.
+- [167](https://github.com/fau-advanced-separations/CADET-Process/pull/167): Optimizer improvement v2
+- [169](https://github.com/fau-advanced-separations/CADET-Process/pull/169): Adapt to CADET-Core v5.
+- [170](https://github.com/fau-advanced-separations/CADET-Process/pull/170): Fix loading of multi-cycle solutions.
+- [179](https://github.com/fau-advanced-separations/CADET-Process/pull/179): Resolves: ImportError cannot import name FixedNoiseGP from botorch.models.gp_regression
+- [184](https://github.com/fau-advanced-separations/CADET-Process/pull/184): Fix pyproject.toml
+- [185](https://github.com/fau-advanced-separations/CADET-Process/pull/185): Fix solution dimensions
+- [186](https://github.com/fau-advanced-separations/CADET-Process/pull/186): Add release guide
+- [188](https://github.com/fau-advanced-separations/CADET-Process/pull/188): Updates test_cadet_adapter to new CADET-Core (+ minor bug fix)
+- [191](https://github.com/fau-advanced-separations/CADET-Process/pull/191): Fix recursion error in ComponentSystem.molecular_weights
+- [195](https://github.com/fau-advanced-separations/CADET-Process/pull/195): Update MacOS in CI and reintroduce tests on Windows
+- [196](https://github.com/fau-advanced-separations/CADET-Process/pull/196): Add parameterized tests to test_cadet_adapter and fixes bug in create_LWE
+- [202](https://github.com/fau-advanced-separations/CADET-Process/pull/202): Fix C-API
+- [203](https://github.com/fau-advanced-separations/CADET-Process/pull/203): Update conda link in README.md
+
+---
+
+**Full Changelog**: [Compare v0.9.0 to v0.10.0](https://github.com/fau-advanced-separations/CADET-Process/compare/v0.9.0...v0.10.0)