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Add error modeling to CADET-Process#187

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schmoelder wants to merge 95 commits intodevfau-advanced-separations/CADET-Process:devfrom error_modelingfau-advanced-separations/CADET-Process:error_modelingCopy head branch name to clipboard

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Commits on Jun 18, 2024

• Add qNParEGO Ax MOO Interface

  

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• Relax tolerance for MOO convergence test

  

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• Unify calling evaluation functions for individuals and populations

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• Ensure callback dirs are created for final callback

  

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• Update docstrings

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• Add method to create fraction

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• Add start and end times to Fraction

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• Specify and validate reference type for difference metrics

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• Add classes to __all__

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• Add only_transforms_solution flag

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• Only resample if flag is set

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• Formatting

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• Fix typo

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• Add FractionationReference

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• Add FractionationSSE

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Commits on Jun 19, 2024

• Fix add_concentration_profile (#140)

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• Always inherit cadet path

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• Add method to calculate volumetric flow rate from velocity.

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• Rename .t0 to .calculate_interstitial_rt in Cstr

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Commits on Jun 20, 2024

• Do not modify LD_LIBRARY_PATH when setting install_path

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• Adapt to new DG interface in CADET-Core

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• Fix using minute for x-Axis

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• Freeze discretization attributes

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• Update docstrings

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• Fix incorrect declaration in AntiLangmuir as optional

  

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• Change AntiLangmuir coefficient from SizedUnsignedList to SizedList

  

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Commits on Jul 11, 2024

• Raise exception when adding connections to Inlets or from Outlets

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• Fix header level in documentation for unit operation

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• Fix bug when adding linear constraints

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• Fix plot_at_position

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• Fix divide by zero error in pearsonr_mat

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Commits on Jul 15, 2024

• Avoid duplicate entries in user_solution_times

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• Improve tearDown after tests

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• Add FanoutCache

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Commits on Aug 1, 2024

• Add colloidal binding model

  

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Commits on Aug 5, 2024

• Add support for numpy v2.0.0

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• Fix typo in set_diameter methods

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Commits on Aug 6, 2024

• Fix bug when adding linear equality constraints

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• Explicitly specify support for bounds

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• Return np.array for linear constraints

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• Fix comparison logic for linear equality constraints

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• Use common optimizer interface for tolerances

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• Make optimial solution a property

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• Formatting

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• Add option to (not) close cache on pruning

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• Do not plot figures if progress_frequency is None

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• Use in-memory cache for testing optimizer behaviour

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• Update population size in non-default parameters

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• Add NelderMead and COBYLA to optimizer tests

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• Add type hints and update docstrings

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• Add method to evaluate bounds violation

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• Cast np.bool_ to bool

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• Allow evaluation of population for getting (in)dependent values

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• Add option to evaluate nonlinear constraints when checking individual

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• Rename eps_eq -> eps_lineq

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• Make callback error logger warning more verbose.

  

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Commits on Aug 12, 2024

• Update gets_dependent_variables decorators

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• Rename decorator wrapper functions to improve stacktrace readability.

  

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• Add tolerance argument for constraint violation check methods

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• Handle maximum number of initial evaluations in Ax

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• Distinguish between different constraint violations

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Commits on Aug 14, 2024

• Add MCTDiscretization

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• Add MCTRecorder

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• Add ports to unitOperation

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• Add ports to flowSheet

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• Add ports to process

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• Add ports to carouselBuilder

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• Add ports to compartmentBuilder

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• Add ports to simulationResults

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• Add ports to cadetAdapter

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• Add singelton dimension handling to solution

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• Add method to get information about CADET version

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• Formatting

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• Update tests to pytest

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• Add create_LWE

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• Add LWE tests to test_cadet_adapter

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Commits on Oct 2, 2024

• Fix default value for start time when creating fractions

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• Fix loading of multi-cycle solutions

  

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Commits on Nov 14, 2024

• Pin ax version

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• Temporarily disable Windows tests to avoid crashes

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• Pin CADET-Python version

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• Fix AxInterface options

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Commits on Nov 15, 2024

• Adapt cadetAdapter.py to match new install_path settings in CADET-Python.

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• Raise required CADET-Python version to v1.0

  

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• Adapt to new CSTR interface.

  

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Commits on Nov 16, 2024

• Deprecate Mambaforge

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• Improve cleanup after tests

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Commits on Dec 2, 2024

• Remove setup.cfg

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• For mobile phase modulator binding add linear threshold parameter.

  

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• Add test for mobile phase modulator binding model.

  

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• Use SingleTaskGP instead of FixedNoiseGP as recommended in the Deprecation Warning

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• Add CITATION.bib

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Commits on Dec 3, 2024

• Add zenodo metadata file

  

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• Add release guide (#186)

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• [WIP] Add error modeling to CADET-Process

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