Version 6.0.0-alpha.1

CADET-Core v6.0.0-alpha.1 is a pre-release introducing a new interface , new features and bug fixes.

Breaking changes are highlighted using bold text

Added

• Add a DG discretization for a 2D LRMP with spatially constant parameters by @jbreue16 in #160
• Add piece-wise constant radial dependence of parameters to 2D DG discretization by @jbreue16 in #337
• Add exception for non-parallelized code when NTHREADS > 1 by @jbreue16 in #342
• Add sensitivity support for bulk reactions by @jbreue16 in #426
• Add multiple reactions for the bulk phase for the CSTR by @AntoniaBerger in #439
• • Add multiple reactions for bulk reaction by @AntoniaBerger in #449
• Add Langmuir fallback for Colloidal binding without protein interaction by @hannahlanzrath in #452
• Refactor and generalize particle modeling by @jbreue16 in #414
• Add check for correct size of field NBOUND in CSTR by @jbreue16 in #447
• Update to generalized interface by @jbreue16 in #471
• Add competitive inhibition and uncompetitive inhibition by @AntoniaBerger in #397
• Docs: Add description of state vector by @jbreue16 in #498
• Add a competitive exchange model to MCT by @AntoniaBerger in #271
• Add 1st order FV scheme for frustum models by @jbreue16 in #503
• Add wedge geometry to radial flow model by @jbreue16 in #518
• Add reaction system by @AntoniaBerger in #525
• Add ReactionSystem to CSTR bulk phase by @AntoniaBerger in #527

Changed / Updated

• Do not return coordinates for singleton dimensions by @schmoelder in #339
• Update equation for accurate noncompetitive inhibition modeling by @AntoniaBerger in #382
• Update documentation by @jbreue16 in #450

Fixed

• Extend the allowed range of the gamma parameter in the Mobile Phase Modulator Langmuir and Extended Mobile Phase Modulator Langmuir by @ronald-jaepel in #355
• Fix linear solve of inlet Jacobian block in DG units by @jbreue16 in #462
• Fix include build dir by @daklauss in #485
• Fix escape in ci pipeline by @daklauss in #499
• Fix continue on error within pipeline by @daklauss in #500
• Fix interface to IDAS Gram-Schmidt orthogonalization by @jbreue16 in #520

Deprecated

• Deprecate collocation variant of DGSEM particle discretization by @jbreue16 in #411

Full Changelog: v5.1.X...v6.0.0-alpha.1

Version 5.1.0

CADET-Core v5.1.0 is a minor release introducing new features and bug fixes.

Added

• Add unified HIC isotherm

• Add ACT isotherm

• Add aggregation and breakage to crystallization module

• Add Langmuir fallback for Colloidal binding without protein interaction

• Add multiple reactions for the bulk phase for the CSTR

• Add sensitivity support for bulk reactions

Fixed

• Fix linear solve of inlet Jacobian block in DG units

• Fix CSTR particle reaction Jacobian

Updated

• Update developer guide and release strategy, including an improved continuous deployment (CD) workflow

New Contributors

• @goxberry made their first contribution in #369
• @cbix made their first contribution in #412
• @freeware-superman made their first contribution in #468
• @daklauss made their first contribution in #479

Version 5.0.4

CADET-Core v5.0.4 is a patch-release bundling some documentation changes, and adding support for external templateCodeGen in CMake.

Pre-Release of v5.0.4

v5.0.4-docker03

Bump version to v5.0.4

Version 5.0.3

CADET-Core v5.0.3 is a patch-release to remedy a bug and update the documentation.

What's Changed

Fixed

• Do not return coordinates for singleton dimensions in #339
• Add exception for non-parallelized code when NTHREADS > 1 in #342

Updated

• Update documentation in #327
• Update issue templates in #343

Full Changelog: v5.0.2...v5.0.3

Version 5.0.2

CADET-Core v5.0.2 is a patch-release to remedy two bugs and update the documentation.

Updated

• Documentation: AED isotherm and RCD theory #295

Changed

• Modularization of the MCT in preparation of further (non-linear) cross-channel transport models #257

Fixed

• Fix multiple bindings configuration bug in binding mode specification #329
• Resolve interface inconsistencies between CLI and C-API #335

Full Changelog: v5.0.1...v5.0.2

Version 5.0.1

CADET-Core v5.0.1 is a bug-fix release to remedy two bugs introduced in v5.0.0 and update the documentation.

Fixed

• #310: Fix time-derivative Jacobian of the CSTR.
• #311: Fix backwards compatibility of the CSTR.
• #312 and more: Fix several typos and extend the documentation.

Version 5.0.0

CADET-Core v5.0.0 is the culmination of years of hard work. It contains many new features, numerous bug-fixes, improved test coverage and better documentation. All users are encouraged to upgrade to this release, as there are a large number of bug-fixes and optimizations.

Added

• Spatial DGSEM discretization: Added spatial DGSEM discretization to enhance computational performance of chromatography models (see #110 and #190 and our corresponding publication). Please refer to the updated documentation for information on optimal discretization parameters.
• Crystallization: Added crystallization models in CSTR and DPFR (see #112 and our corresponding publication)
• Radial flow chromatography: Added radial flow chromatography models (rLRM, rLRMP, rGRM) (see #120)
• New Unit Operation: Multichannel transport model: Added multichannel transport (MCT) model (see #95, the MCT documentation and our publication)
• AD Jacobians: Automatic computation of binding model Jacobians using automatic differentiation (AD), independently from other modules such as transport (see #220).
• New Reaction Model: Michaelis-Menten kinetics: Added basic Michaelis-Menten kinetics have been added, (see #180 and the added documentation)
• New C-API: Finalized a simple C interface to libcadet to improve simulation startup and output speeds (see #115)
• Infrastructure: Added a parameter dependency system and first parameter-on-parameter dependencies (see #120)

Updated

• Improved performance: Switch from full Newton to modified Newton method in SUNDIALS. (see #196) and more (#219, #269), which further improves performance when combined with the added spatial DGSEM discretization.
• Simplified build: Streamlined build process for various platforms, including improved Windows build instructions (see #153).
• Test coverage: Unit tests for all transport and binding models
• Documentation:
  • New developer guide added, with several improvements to the general documentation (see #85, #181, #141, and #193).
  • Added documentation for the colloidal model and Michaelis-Menten kinetics (see #85, #255).

Changed

• Model interface: Separated model parameters from discretization parameters in the input file for cleaner configuration. Backward compatibility with the previous interface has been maintained (see #177).
• CSTR model: Enhanced the CSTR model to support variable porosity (see #211 and #245).
• Stability improvements: Add linearization to mobile phase modulator langmuir binding (see #261)

Deprecated

• MATLAB interface: The MATLAB interface has been officially deprecated.

Fixed

• #138: Fix includes when compiling tests without 2D GRM enabled.
• #150: Fix missing CSTR bulk solution export.
• #155: Fix and expand tests.
• #198: Fix timing precision.
• #199: Fix Eigen include headers and CMake include directories.
• #218: Fix CI badge.
• #243: Fix compiler error when using C++23 standard.
• #264: Fix narrowing conversion in LRMP_DG for cadet_parallelize code block.
• #267: Fix optional build of DG units.
• #286: Fix CSTR interface documentation and ensure backward compatibility.
• #294: Fix test interdependencies.

Version 4.4.0

This is a minor release bundling some recent fixes and adding LDF and HIC isotherms.

Added

• Added simple C interface to libcadet (cd32fc4)
• Added linear driving force implementations of certain isotherms (bee06f6), see docs:
  • Freundlich LDF
  • Multi-component-Langmuir LDF
  • Multi-component-Langmuir LDF liquid phase
  • Multi-component-Bi-Langmuir LDF
• Added 2 HIC Isotherms: (6e93126) (#121)
  • Water on Hydrophobic Surfaces (#116), see.
  • HIC based on Constant Water Activity (#118), see.

Fixed

• Fixed solution dimensions for lumped rate model with pores (#133)
• Fix consistent initial state for linear isotherm (b62b890) (#106)
• Fix issue with consistent initialization of LRM (f40f239) (#107)
• Fixed return config validation in SolutionRecorder (8070044)
• Fixed binding model tests that use external funcs (761d9cd)
• Fixed compiling issues with C API on Mac OS (3efce73)
• Fixed HDF5 writer when using blocks (which sometimes just wrote zeros to the h5 file) (43424e2)
• Fixed build error for non-Windows systems (8fd1f23)
• Fixed reaction Jacobian in models without bound phase (bab4763)
• Fixed bugs in solution exporter implementation (4eeeed5)

Changed

• Changed writing output from pull to push model (c32c426)
• Removed Kumar-Langmuir Binding Model from documentation, which is a special case of Mobile Phase Modulator Langmuir Model (Kumar is still available). (7ca2328) (#119)

Updated

• Updated installation instructions (a454522)
• Updated documentation: (commits 8747d94, 783a3d0, a3c2677)
  • Improved documentation of discretization (783a3d0)
  • Update docs on linear solution mode heuristic (a3c2677)

Version 4.3.0

This is a minor release to bundle some recent fixes and prepare for publication on conda-forge.

Added

• Added flag to save last state of each unit separately. (#23) (fc4bc2d)
• Write solution when time integration fails. (35d7aac)
• Added signal handling to cadet-cli. Handles CTRL+C, or SIGINT in cadet-cli. (1a1c60a)

Fixed

• Fixed handling of column flow direction in combination with dynamic flow rates. (#96) (2e0af62)
• Fixed missing include <iterator> for VS2017 Windows conda build. (c63f1dd)
• Fix problem with negative NTHREADS values. (#83) (c832f68)

Changed

• Improved handling of INIT_STATE_Y & INIT_STATE_YDOT. (435c79e)
• Complete overhaul of documentation (see https://cadet.github.io). This (almost) removes the need for the separate CADET-Website repository which is now only used as proxy for triggering workflows until CI is fully updated. This update also automatically builds the documentation for each release of CADET and includes links to the documentation of subprojects such as CADET-Match. Deprecates old LaTeX documentation. (#66)