uclchem/UCLCHEM: v4.0.0

Zenodo (CERN European Organization for Nuclear Research)

Abstract

What's Changed Features/new api by @Marcus-Keil in https://github.com/uclchem/UCLCHEM/pull/96 Features/heating cooling by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/91 Deprecate is_grain_species by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/115 feat: add linting workflow and pre-commit setup by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/117 Features/unify network loading by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/116 New model running, model saving and API by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/112 postprocess: fix initial physics, timestep handling and Av support by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/119 Features/notebooks 4.0 by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/123 Add DVODE statistics to the OO interface by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/125 Features/improved surface chemistry by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/126 Introduce flexible number of coolants by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/127 Merge branch '1d-model' into develop: Add 1D RT and ParcelStoppingMode by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/118 Robust error handling, coolant validation, and 1D freefall fix by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/129 Add CRP(Phot) on grain and dust temperature by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/130 Update issue templates by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/133 Changed to h5py for saving instead of the xarray.to_netcdf function. … by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/128 Features/hdf5 save by @Marcus-Keil in https://github.com/uclchem/UCLCHEM/pull/135 Workshop hot patches day2 by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/136 Force explicit input name for save and load model by @Marcus-Keil in https://github.com/uclchem/UCLCHEM/pull/137 Fix KIDA reaction network parsing by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/138 Throw error if there are gas-phase products in a grain-based reaction by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/143 Update from Models to Runners to clarify that they are actually runners. by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/139 Added many new linting rules, docstrings by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/152 SuccessFlag enum by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/153 Remove unnecessary dependencies by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/154 Correction of 1D radiative transfer by @lengoctram in https://github.com/uclchem/UCLCHEM/pull/134 Introduce parcel_radius in pc to physics and improve timestepping by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/148 Added doctesting action upon pull request, fixed doctest errors. by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/156 Update github actions to most recent versions by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/158 Features/support prefixes by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/159 1d and heating improvements by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/171 Fix endAtFinalDensity not working, and make sure that if a finalDens … by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/181 Fix RuntimeNetwork for ice stuff by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/180 Improvement/remove magic values by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/179 Improvement/test build py versions and os by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/177 Remove out_species kwarg from OO API. Keep it in functional API by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/173 Write to temporary files during makerates by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/162 Improvement/spell checking by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/161 Features/refactor plotting by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/183 Solve sodium norway species parsing problem by @TobiasDijkhuis in https://github.com/uclchem/UCLCHEM/pull/166 Fix MP and improve defaults by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/184 Formatting by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/185 Fix/notebooks rc5 by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/188 Fix/notebooks rc5 by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/189 Small docs updates by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/190 Fix typos and improve wording in README.md by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/191 RC5 by @GijsVermarien in https://github.com/uclchem/UCLCHEM/pull/187 New Contributors @lengoctram made their first contribution in https://github.com/uclchem/UCLCHEM/pull/134 Full Changelog: https://github.com/uclchem/UCLCHEM/compare/v3.5.5...v4.0.0

Authors 9

1. Gijs Vermariën
2. Tobias Dijkhuis
3. Marcus Keil

   University College London

   Affiliation as printed

   University College London

4. Ross O'Donoghue
5. Le N. Tram Aachen

   Leiden University

   Affiliation as printed

   Leiden University

6. K. M. Dutkowska Aachen Leiden Observatory

   Leiden University · Leiden Observatory

   Affiliation as printed

   Leiden Observatory, Leiden University

7. Piyush Sharda
8. Tomas James

   University College London

   Affiliation as printed

   @UCL and @uclchem

9. Jonathan Holdship
   Affiliation as printed

   @uclchem