v0.10.0

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#

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.

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.

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.

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: Use CADET C-API

  • 139: Connecting Outlet unit operation to other operations now raises a proper Exception.

  • 151: Fixed divide-by-zero error in pearsonr_mat when simulations finish without elution.

  • 160: GRM ParticleSolution errors for npar = 1

  • 164: Bug in component system with molecular_weight

  • 174: ImportError: cannot import name ‘FixedNoiseGP’ from ‘botorch.models.gp_regression’

  • 176: Can’t simulate LRMP with ncols = 1

  • 178: Addressed exceptions in Ax optimizer options.

  • 183: Add a Release Guide for CADET-Process

  • 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: Add fractionation metric.

  • 108: Add Fanout Cache.

  • 109: Calculate volumetric flow from u.

  • 127: Unify calling evaluation functions for individuals and populations.

  • 130: Add qNParEGO Ax MOO Interface.

  • 137: Always inherit cadet path.

  • 138: Fix documentation for AntiLangmuir isotherm.

  • 140: Fix add_concentration_profile

  • 141: Adapt to new DG interface in CADET-Core.

  • 142: Fix/use minutes.

  • 143: Fix/inlet outlet connections.

  • 148: Improve tearDown after tests.

  • 149: Enable colloidal binding.

  • 150: Avoid duplicate entries in user_solution_times.

  • 152: Optimization improvements.

  • 154: Fix plot_at_position.

  • 155: Fix pearsonr_mat divide by zero error.

  • 157: Add create_LWE.

  • 159: Support numpy v2.

  • 163: Add linear threshold parameter for mobile phase modulator

  • 165: Remove setup.cfg.

  • 167: Optimizer improvement v2

  • 169: Adapt to CADET-Core v5.

  • 170: Fix loading of multi-cycle solutions.

  • 179: Resolves: ImportError cannot import name FixedNoiseGP from botorch.models.gp_regression

  • 184: Fix pyproject.toml

  • 185: Fix solution dimensions

  • 186: Add release guide

  • 188: Updates test_cadet_adapter to new CADET-Core (+ minor bug fix)

  • 191: Fix recursion error in ComponentSystem.molecular_weights

  • 195: Update MacOS in CI and reintroduce tests on Windows

  • 196: Add parameterized tests to test_cadet_adapter and fixes bug in create_LWE

  • 202: Fix C-API

  • 203: Update conda link in README.md

Full Changelog: Compare v0.9.0 to v0.10.0