Code

V0.10.0#197

Code

Merged

schmoelder merged 117 commits intomasterfau-advanced-separations/CADET-Process:masterfrom v0.10.0fau-advanced-separations/CADET-Process:v0.10.0Copy head branch name to clipboardDec 16, 2024

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Commits

Commits on Jun 18, 2024

• Add qNParEGO Ax MOO Interface

  

  ronald-jaepel

  authored and

  schmoelder

  committed
  508983a

• Relax tolerance for MOO convergence test

  

  ronald-jaepel

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  schmoelder

  committed
  fdb7dcf

• Unify calling evaluation functions for individuals and populations

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  schmoelder

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  69a5478

• Ensure callback dirs are created for final callback

  

  ronald-jaepel

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  1a4debb

• Update docstrings

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  9720966

• Add method to create fraction

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  83fff8f

• Add start and end times to Fraction

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  8cc02e1

• Specify and validate reference type for difference metrics

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• Add classes to __all__

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  11c59f4

• 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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  52e33bf

• Add FractionationReference

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  a59372a

• Add FractionationSSE

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Commits on Jun 19, 2024

• Fix add_concentration_profile (#140)

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  schmoelder

  and

  ronald-jaepel

  authored
  6bbb6c8

• Always inherit cadet path

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  ronald-jaepel

  committed
  12d862b

• Add method to calculate volumetric flow rate from velocity.

  schmoelder

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  19e5457

• Rename .t0 to .calculate_interstitial_rt in Cstr

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  ronald-jaepel

  authored and

  schmoelder

  committed
  3356cde

Commits on Jun 20, 2024

• Do not modify LD_LIBRARY_PATH when setting install_path

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  schmoelder

  committed
  6fd5a44

• Adapt to new DG interface in CADET-Core

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  618fb1f

• Fix using minute for x-Axis

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  schmoelder

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  8ce41f3

• Freeze discretization attributes

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  1c9251f

• Update docstrings

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  4f1671b

• Fix incorrect declaration in AntiLangmuir as optional

  

  AntoniaBerger

  authored and

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  7ddabeb

• Change AntiLangmuir coefficient from SizedUnsignedList to SizedList

  

  AntoniaBerger

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  schmoelder

  committed
  cdc11b9

Commits on Jul 11, 2024

• Raise exception when adding connections to Inlets or from Outlets

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  schmoelder

  and

  daklauss

  committed
  6150667

• Fix header level in documentation for unit operation

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  e706472

• Fix bug when adding linear constraints

  schmoelder

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  2e6a7e3

• Fix plot_at_position

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  hannahlanzrath

  authored and

  schmoelder

  committed
  39402fe

• Fix divide by zero error in pearsonr_mat

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  ronald-jaepel

  authored and

  schmoelder

  committed
  0f900b3

Commits on Jul 15, 2024

• Avoid duplicate entries in user_solution_times

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  ead85ce

• Improve tearDown after tests

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  schmoelder

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  736a4b4

• Add FanoutCache

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Commits on Aug 1, 2024

• Add colloidal binding model

  

  Angela Moser

  authored and

  schmoelder

  committed
  b114674

Commits on Aug 5, 2024

• Add support for numpy v2.0.0

  schmoelder

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  3a177b7

• Fix typo in set_diameter methods

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  e85ca8d

Commits on Aug 6, 2024

• Fix bug when adding linear equality constraints

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  022ecf3

• Explicitly specify support for bounds

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  b715f57

• Return np.array for linear constraints

  schmoelder

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  e0ebd09

• Fix comparison logic for linear equality constraints

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  schmoelder

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  8032e81

• Use common optimizer interface for tolerances

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  498f64f

• Make optimial solution a property

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  407eba8

• Formatting

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  a68557e

• Add option to (not) close cache on pruning

  schmoelder

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  5d97c65

• Do not plot figures if progress_frequency is None

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  schmoelder

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  9174bd7

• Use in-memory cache for testing optimizer behaviour

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  1673101

• Update population size in non-default parameters

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  e59d9ae

• Add NelderMead and COBYLA to optimizer tests

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  76e03e8

• Add type hints and update docstrings

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  0a5fba1

• Add method to evaluate bounds violation

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  4b20473

• Cast np.bool_ to bool

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  061def5

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

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  32f6a29

• Add option to evaluate nonlinear constraints when checking individual

  schmoelder

  committed
  572e96e

• Rename eps_eq -> eps_lineq

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  e4cc118

• Make callback error logger warning more verbose.

  

  ronald-jaepel

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  schmoelder

  committed
  b3fbe27

Commits on Aug 12, 2024

• Update gets_dependent_variables decorators

  schmoelder

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  1d1037b

• Rename decorator wrapper functions to improve stacktrace readability.

  

  ronald-jaepel

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  schmoelder

  committed
  3a8d88e

• Add tolerance argument for constraint violation check methods

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  815f4a4

• Handle maximum number of initial evaluations in Ax

  schmoelder

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  3b87fe8

• Distinguish between different constraint violations

  schmoelder

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  0115300

Commits on Aug 14, 2024

• Add MCTDiscretization

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  3 peoplecommitted
  612099d

• Add MCTRecorder

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  3 peoplecommitted
  c17b91c

• Add ports to unitOperation

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  3 peoplecommitted
  65591fa

• Add ports to flowSheet

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  3 peoplecommitted
  c5c06c7

• Add ports to process

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  3 peoplecommitted
  5ae2b84

• Add ports to carouselBuilder

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  3 peoplecommitted
  29404d1

• Add ports to compartmentBuilder

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  3 peoplecommitted
  f7774f1

• Add ports to simulationResults

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  3 peoplecommitted
  9f1e689

• Add ports to cadetAdapter

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  3 peoplecommitted
  546830c

• Add singelton dimension handling to solution

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  3 peoplecommitted
  c0babf2

• Add method to get information about CADET version

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  hannahlanzrath

  and

  schmoelder

  committed
  4e8dad5

• Formatting

  schmoelder

  committed
  e1e624f

• Update tests to pytest

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  hannahlanzrath

  authored and

  schmoelder

  committed
  5fed4a8

• Add create_LWE

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  hannahlanzrath

  and

  schmoelder

  committed
  29b5066

• Add LWE tests to test_cadet_adapter

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  hannahlanzrath

  and

  schmoelder

  committed
  0794a23

Commits on Oct 2, 2024

• Fix default value for start time when creating fractions

  schmoelder

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  36adbeb

• Fix loading of multi-cycle solutions

  

  ronald-jaepel

  authored and

  schmoelder

  committed
  1458a0b

Commits on Nov 14, 2024

• Pin ax version

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  schmoelder

  committed
  336ae35

• Temporarily disable Windows tests to avoid crashes

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  schmoelder

  committed
  e1be7cb

• Pin CADET-Python version

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  schmoelder

  committed
  66d6b9d

• Fix AxInterface options

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  schmoelder

  committed
  35ba311

Commits on Nov 15, 2024

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

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  ronald-jaepel

  authored and

  schmoelder

  committed
  20ead9c

• Raise required CADET-Python version to v1.0

  

  ronald-jaepel

  authored and

  schmoelder

  committed
  bdc937d

• Adapt to new CSTR interface.

  

  ronald-jaepel

  authored and

  schmoelder

  committed
  4d9d3d5

Commits on Nov 16, 2024

• Deprecate Mambaforge

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  schmoelder

  committed
  8b4dc27

• Improve cleanup after tests

  schmoelder

  committed
  c2383f8

Commits on Dec 2, 2024

• Remove setup.cfg

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  schmoelder

  committed
  9d5dd2a

• For mobile phase modulator binding add linear threshold parameter.

  

  ronald-jaepel

  authored and

  schmoelder

  committed
  868dfe7

• Add test for mobile phase modulator binding model.

  

  ronald-jaepel

  authored and

  schmoelder

  committed
  71d2b54

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

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  2 peopleauthored and

  schmoelder

  committed
  231d27d

• Add CITATION.bib

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  jbreue16

  authored and

  schmoelder

  committed
  825c718

Commits on Dec 4, 2024

• Add zenodo metadata file

  

  hannahlanzrath

  authored and

  schmoelder

  committed
  6e0ab42

• Add release guide (#186)

  schmoelder

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  ad7a571

• Fix molecular weights attribute of component system and add test

  

  daklauss

  authored and

  schmoelder

  committed
  9afa82c

• Remove tests for detection of CADET

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  schmoelder

  committed
  b7ff113

• Update tests for CADET-Core v5.0.2

  schmoelder

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  1e7789f

• Remove checks for singleton dimensions

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  21af220

• Update volume dimensionality

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  schmoelder

  committed
  e2877a3

• Call pytest if __file__ == "__main__

  schmoelder

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  dc3762f

• Update detect_cadet() expected variables

  

  hannahlanzrath

  authored and

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  committed
  7ae3f96

• Remove faulty kwargs pass

  

  hannahlanzrath

  authored and

  schmoelder

  committed
  10a21c9

• Add parameterization to test_cadet_adapter

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  hannahlanzrath

  authored and

  schmoelder

  committed
  45babef

• Update MacOS in CI

  schmoelder

  committed
  d97cf31

Commits on Dec 6, 2024

• Make Sections callable (returns value at t)

  schmoelder

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  e97d5b6

• Add density to ComponentSystem

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  a7ec502

• Let Structure inherit from ABCMeta

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  58576f5

• Add type annotations to componentSystem module

  

  daklauss

  authored and

  schmoelder

  committed
  ff0b4d6

Commits on Dec 11, 2024

• Update conda link in README.md

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  ronald-jaepel

  authored and

  schmoelder

  committed
  ce627e2

Commits on Dec 12, 2024

• Only delete files if not using DLL

  schmoelder

  committed
  7b500ea

Commits on Dec 16, 2024

• Update CADET-Core / Python dependencies

  schmoelder

  committed
  ba3a095

• Fix loading cyclic solutions for volume

  schmoelder

  committed
  9480967

• Add option to pass Individuals and lists when evaluating callbacks

  schmoelder

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  dd8042a

• Update documentation

  schmoelder

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  d1a507e

• Fix automatic setup of fractionation optimization

  schmoelder

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  6e073f4

• Also install examples and tests

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  schmoelder

  committed
  e58eb2a

• v0.10.0

  schmoelder

  committed
  77fe893