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Recent Releases of GasChromatographySimulator.jl

GasChromatographySimulator.jl - v0.5.6

GasChromatographySimulator v0.5.6

Diff since v0.5.5

Merged pull requests: - Fix simulate with explicit parameters (#131) (@JanLeppert) - New version 0 5 6 (#132) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] 10 months ago

GasChromatographySimulator.jl - v0.5.5

GasChromatographySimulator v0.5.5

Diff since v0.5.4

Merged pull requests: - fix of function solvesystemmultithreads (#129) (@JanLeppert) - New version 0.5.5 (#130) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] 10 months ago

GasChromatographySimulator.jl - v0.5.4

GasChromatographySimulator v0.5.4

Diff since v0.5.3

Merged pull requests: - bugfix for fix of solve exit with dt=NaN (#126) (@JanLeppert) - Update TagBot.yml (#127) (@JanLeppert) - New version 0.5.4 (#128) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] 10 months ago

GasChromatographySimulator.jl - v0.5.3

What's Changed

  • Fix workflows by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/123
  • Fix for unsuccessful with dt=NaN by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/122
  • Made Info output from CAS_identification functions optional by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/124
  • New version 0.5.3 by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/125

Full Changelog: https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/compare/v0.5.2...v0.5.3

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert 10 months ago

GasChromatographySimulator.jl - v0.5.2

What's Changed

  • use AbstactString instead of String by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/118
  • change of linear interpolation functions by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/119
  • fix IntegralProblem by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/120
  • new version 0.5.2 by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/121

Full Changelog: https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/compare/v0.5.1...v0.5.2

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 1 year ago

GasChromatographySimulator.jl - v0.5.1

What's Changed

  • Update notebooks v0.5.0 by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/115
  • Separate structure by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/116
  • Fixed placeholder for CAS identification by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/117

Full Changelog: https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/compare/v0.5.0...v0.5.1

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 1 year ago

GasChromatographySimulator.jl - v0.5.0

What's Changed

  • Breaking release: old databases (with columns for C-number, O-number, ...) are not usable anymore.
  • Transfer by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/109
  • Autodiffable by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/110
  • Uncertainty by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/111
  • Offline by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/112
  • Update Project.toml by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/113
  • Update Project.toml by @JanLeppert in https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/pull/114

Full Changelog: https://github.com/GasChromatographyToolbox/GasChromatographySimulator.jl/compare/v0.4.6...v0.5.0

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 1 year ago

GasChromatographySimulator.jl - v0.4.6

GasChromatographySimulator v0.4.6

Diff since v0.4.5

Fix to enable automatic differentiation in regard to column length by: - replaced Float64 with Real - changed function temperature_interpolation for optional step width dx and option for non-gradient case

Merged pull requests: - fix compat and notebooks (#106) (@JanLeppert) - fix for autodiff column length (#107) (@JanLeppert) - update to v0.4.6 (#108) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] about 2 years ago

GasChromatographySimulator.jl - v0.4.5

What's Changed

  • fix compat and notebooks by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/106

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.4.4...v0.4.5

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 2 years ago

GasChromatographySimulator.jl - v0.4.4

GasChromatographySimulator v0.4.4

Diff since v0.4.3

Fixes:

  • fixes for loadsolutedatabase(): correct asigning of a placeholder value for diffusion coefficient Cag, if the CAS number of the solute can not be found in ChemicalIdentifiers.jl or the RetentionDatabase
  • fixes for calculation of peaklist: option for ng(non-gradient) was not passed down in all cases
  • default calculate peaklists without multi-threads
  • updated Compat

Merged pull requests: - Fix compat (#105) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 2 years ago

GasChromatographySimulator.jl - v0.4.3

What's Changed

  • Fix load solute database by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/104
  • Notebooks:
  • load database with stringtype=String
  • using set version of GasChromatographySimulator.jl

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.4.2...v0.4.3

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 2 years ago

GasChromatographySimulator.jl - v0.4.2

  • added kwargs... to pass additional options (e.g. dtmax or dtmin) to the ODE solve function as named tuples to the simulate(par; kwargs...) function.
  • fix for simulate() function and related functions with all the parameters not in a structure
  • introduced option to use or not use multi-threads for-loop in the peaklist() function
  • change of type from Float64 to Real in the peaklist functions
  • correction of function moleculardiffusionvolume() to also work with substances containing no Hydrogen or Carbon atoms

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 2 years ago

GasChromatographySimulator.jl - v0.4.1

GasChromatographySimulator v0.4.1

Diff since v0.4.0

Merged pull requests: - Add cas to peaklist (#98) (@JanLeppert) - Id number in notebooks (#99) (@JanLeppert) - Update Project.toml (#100) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 2 years ago

GasChromatographySimulator.jl - v0.4.0

What's Changed

  • Fix load solute database by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/91
  • ID-number for peaklist by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/92
  • Update packages compat by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/93
  • Update notebooks by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/94
  • Update GasChromatographySimulator.jl by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/95
  • Update Project.toml by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/96

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.20...v0.4.0

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 2 years ago

GasChromatographySimulator.jl - v0.3.20

What's Changed

  • unified the search of substances from ChemicalIdentifiers and RetentionData by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/89
  • Fix uneven trailing whitespace in strings by @c42f in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/88
  • Update Project.toml to v0.3.20 by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/90

New Contributors

  • @c42f made their first contribution in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/88

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.19...v0.3.20

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 2 years ago

GasChromatographySimulator.jl - v0.3.19

GasChromatographySimulator v0.3.19

Diff since v0.3.18

Merged pull requests: - filter out missing CAS numbers in database (#82) (@JanLeppert) - Update GasChromatographySimulator.jl (#84) (@JanLeppert) - Update GasChromatographySimulator.jl (#85) (@JanLeppert) - patch for CAS is missing (#86) (@JanLeppert) - Update Project.toml (#87) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] almost 3 years ago

GasChromatographySimulator.jl - v0.3.18

What's Changed

  • Update GasChromatographySimulator.jl (fix for case 'missing' in CAS_identification()) by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/80
  • update of test by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/81

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.17...v0.3.18

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 3 years ago

GasChromatographySimulator.jl - v0.3.17

What's Changed

  • Fix custom database for chemical identifiers by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/79

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.16...v0.3.17

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 3 years ago

GasChromatographySimulator.jl - v0.3.16

What's Changed

  • Update GasChromatographySimulator.jl by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/78

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.15...v0.3.16

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 3 years ago

GasChromatographySimulator.jl - v0.3.15

GasChromatographySimulator v0.3.15

Diff since v0.3.14

Merged pull requests: - New substance filter (#74) (@JanLeppert) - New substance filter - fix for 0.0 as initial hold time (#75) (@JanLeppert) - Update GasChromatographySimulator.jl (#76) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] about 3 years ago

GasChromatographySimulator.jl - v0.3.14

What's Changed

  • Update compat section in Project.toml by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/73

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.13...v0.3.14

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 3 years ago

GasChromatographySimulator.jl - v0.3.13

What's Changed

  • Add files via upload by @TillmanBrehmer in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/69
  • For retention parameter estimator by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/70

New Contributors

  • @TillmanBrehmer made their first contribution in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/69

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.12...v0.3.13

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 3 years ago

GasChromatographySimulator.jl - v0.3.12

GasChromatographySimulator v0.3.12

Diff since v0.3.11

Merged pull requests: - added a max retention factor (#68) (@JanLeppert) - corrected calculation of pressure between column and transfer line in notebook https://github.com/JanLeppert/GasChromatographySimulator.jl/blob/main/notebooks/simulationconventionalGC_TL.jl

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 3 years ago

GasChromatographySimulator.jl - v0.3.11

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.10...v0.3.11

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 3 years ago

GasChromatographySimulator.jl - v0.3.10

GasChromatographySimulator v0.3.10

Diff since v0.3.9

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 3 years ago

GasChromatographySimulator.jl - v0.3.9

GasChromatographySimulator v0.3.9

Diff since v0.3.8

Closed issues: - update documentation (#26) - JOSS: paper (#46) - JOSS REVIEW: Maybe use a subset of DifferentialEquations.jl (#48) - JOSS REVIEW: Maybe add .vscode/ to .gitignore (#49) - JOSS REVIEW: Add community guidelines (#50) - JOSS REVIEW: Improve the "Summary" section of the paper for non-expert audience (#51) - JOSS REVIEW: Briefly mention relevant software in the field in the paper (#52) - JOSS REVIEW: Namespace a little too polluted? (#53) - JOSS REVIEW: declutter repo root folder (#60) - JOSS REVIEW: re-generate the figure in the paper with SVG backend (#61) - JOSS Review: notebooks (#62) - JOSS REVIEW: references to software packages (#65)

Merged pull requests: - Joss review paper (#63) (@JanLeppert) - Joss review notebook update (#64) (@JanLeppert) - Joss review bib (#66) (@JanLeppert) - Update paper.md (#67) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 3 years ago

GasChromatographySimulator.jl - v0.3.8

GasChromatographySimulator v0.3.8

Diff since v0.3.7

Merged pull requests: - Fix Model.jl (#47) (@JanLeppert) - Joss review technical changes (#54) (@JanLeppert) - Joss review documentation (#55) (@JanLeppert) - Update make.jl (#56) (@JanLeppert) - Joss review documentation (#57) (@JanLeppert) - Joss review documentation (#58) (@JanLeppert) - Joss review paper (#59) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 3 years ago

GasChromatographySimulator.jl - v0.3.7

GasChromatographySimulator v0.3.7

Diff since v0.3.6

Merged pull requests: - changed definition of d and df (#44) (@JanLeppert) - Function aliases using parameter structures (#45) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 3 years ago

GasChromatographySimulator.jl - v0.3.6

GasChromatographySimulator v0.3.6

Diff since v0.3.5

Closed issues: - switch integration package to allow differentiation (#32)

Merged pull requests: - 32 switch integration package to allow differentiation (#43) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 3 years ago

GasChromatographySimulator.jl - v0.3.5

GasChromatographySimulator v0.3.5

Diff since v0.3.4

Merged pull requests: - renamed variable Dag to Cag (#41) (@JanLeppert) - Fix notebooks (#42) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 3 years ago

GasChromatographySimulator.jl - v0.3.4

What's Changed

  • 6 change the structure of the substance database by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/40

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.3...v0.3.4

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 3 years ago

GasChromatographySimulator.jl - v0.3.3

What's Changed

  • New substance database by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/36
  • 31 add separation delta s to the peaklist as alternative of resolution by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/37
  • 6 change the structure of the substance database by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/38
  • Update Project.toml by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/39

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.3.2...v0.3.3

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert over 3 years ago

GasChromatographySimulator.jl - v0.3.2

GasChromatographySimulator v0.3.2

Diff since v0.3.1

Merged pull requests: - Update documentation (#28) (@JanLeppert) - update of simulationconventionalGC.jl (#29) (@JanLeppert) - Notebooks update (#30) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] almost 4 years ago

GasChromatographySimulator.jl - v0.3.1

GasChromatographySimulator v0.3.1

Diff since v0.3.0

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] almost 4 years ago

GasChromatographySimulator.jl - v0.3.0

GasChromatographySimulator v0.3.0

Diff since v0.2.5

Closed issues: - Rename the structure Systems() to Column() (#11) - add const. flow (resp. programmed flow) mode (#13) - add alternative viscosity model (#14) - Copy functions from GasChromatographyTools.jl to GasChromatographySimulator.jl (#17) - add function for conventional temperature program definition (#24)

Merged pull requests: - Update Project.toml to v0.2.5 (#4) (@JanLeppert) - removed Pluto and PlutoUI from dependencies (#5) (@JanLeppert) - Notebook dev (#10) (@JanLeppert) - Paper (#12) (@JanLeppert) - Additional viscosity model (#15) (@JanLeppert) - renamed System to Column (#16) (@JanLeppert) - 17 copy functions from gaschromatographytoolsjl to gaschromatographysimulatorjl (#21) (@JanLeppert) - 13 add const flow resp programmed flow mode (#22) (@JanLeppert) - 13 add const flow resp programmed flow mode (#23) (@JanLeppert) - 24 add function for conventional temperature program definition (#25) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] almost 4 years ago

GasChromatographySimulator.jl - v0.2.6

GasChromatographySimulator v0.2.6

Diff since v0.2.5

Merged pull requests: - Update Project.toml to v0.2.5 (#4) (@JanLeppert) - removed Pluto and PlutoUI from dependencies (#5) (@JanLeppert) - Notebook dev (#10) (@JanLeppert) - Paper (#12) (@JanLeppert)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] almost 4 years ago

GasChromatographySimulator.jl - v0.2.5

What's Changed

  • Notebook dev by @JanLeppert in https://github.com/JanLeppert/GasChromatographySimulator.jl/pull/3

Full Changelog: https://github.com/JanLeppert/GasChromatographySimulator.jl/compare/v0.2.4...v0.2.5

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 4 years ago

GasChromatographySimulator.jl - v0.2.4

  • updated the documentation
  • added some plot functions using Plots.jl
  • updated the test

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 4 years ago

GasChromatographySimulator.jl - First release

First release with incomplete documentation.

Scientific Software - Peer-reviewed - Julia
Published by JanLeppert about 4 years ago