From 1cf3a544f6dc18b73f57309154e9876fdbeb7f16 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Johannes=20Schm=C3=B6lder?= Date: Wed, 19 Jun 2024 08:20:41 +0200 Subject: [PATCH] v0.10.0 --- .zenodo.json | 14 ++++- CADETProcess/__init__.py | 2 +- docs/source/release_notes/index.md | 1 + docs/source/release_notes/v0.10.0.md | 92 ++++++++++++++++++++++++++++ 4 files changed, 106 insertions(+), 3 deletions(-) create mode 100644 docs/source/release_notes/v0.10.0.md diff --git a/.zenodo.json b/.zenodo.json index 18464891..1dd9cc51 100644 --- a/.zenodo.json +++ b/.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" diff --git a/CADETProcess/__init__.py b/CADETProcess/__init__.py index 9b55fb6d..b1d55964 100644 --- a/CADETProcess/__init__.py +++ b/CADETProcess/__init__.py @@ -10,7 +10,7 @@ """ # Version information name = "CADET-Process" -__version__ = "0.9.1" +__version__ = "0.10.0" # Imports from .CADETProcessError import * diff --git a/docs/source/release_notes/index.md b/docs/source/release_notes/index.md index 50a7584d..b46ccf51 100644 --- a/docs/source/release_notes/index.md +++ b/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 ``` diff --git a/docs/source/release_notes/v0.10.0.md b/docs/source/release_notes/v0.10.0.md new file mode 100644 index 00000000..c16d7864 --- /dev/null +++ b/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)