UCLCHEM v3.4.0

We release UCLCHEM 3.4.0 with some additions to both user experience, technical improvements and new features:

• The biggest addition is a new mode where you can run UCLCHEM solely in memory, not requiring you to save and load the csv files that we relied on for long. A tutorial on how to do this, can be found in notebooks/2a_modelling_objects_on_disk.py
• We implement a new postprocessing mode, similar to what the NEATH paper does (https://fpriestley.github.io/neath/). This also allows for running much more flexible models.
• We now check whether the user specified branching ratios correctly, this means that if the total for reactions is larger than 1.0, we divide by the total. We also do it for three way split reactions, since often people write 0.33, resulting in 1% not being accounted for.
• We move to the RATE22 database as the default one, some species are renamed (https://umistdatabase.uk/)
• The tutorial notebooks have been moved to the notebooks directory and were revised a bit.
• radfield and dustTemp are now always a column in the output csv files, removing the need for two extra lines at the top of each uclchem csv file.
• A small chemistry network is added, this runs quickly and can be used for toy problems and code testing.

Small changes:

• The standard uv yield is now 0.03
• The magnetic field is now a parameter that can be passed for shock models
• The analysis scripts work once again in the gas phase, the grains still have some issues (see: #37)
• We improved test coverage
• We now have precommit configured to improve code quality

What's Changed

• Upstream to develop by @GijsVermarien in #35
• Features/return array by @Marcus-Keil in #34
• Magnetic parameter bm0 added as a new default parameter by @katarzynadutkowska in #52
• Add specname_out to cshock by @GijsVermarien in #53
• Update pyproject.toml by @GijsVermarien in #55
• Add axes labels and show grid by @psharda in #48
• Move to UMIST22 by @GijsVermarien in #56
• Features/postprocessing by @GijsVermarien in #59
• Add smaller than 2 dependencies by @GijsVermarien in #60
• Constrain dependencies further by @GijsVermarien in #61
• Fix/upstream build 2409 by @GijsVermarien in #63
• Update defaultparameters.f90 by @GijsVermarien in #64
• Fix/makerates constants by @GijsVermarien in #65
• Added read the docs config file by @GijsVermarien in #66
• Update .readthedocs.yaml by @GijsVermarien in #67
• We cannot have fortran here... :( by @GijsVermarien in #68
• Features/branching ratio checks by @GijsVermarien in #69
• Remove H2 diss from UMIST and add better duplicate checking by @GijsVermarien in #71
• Isolate the changes to analysis.py by @GijsVermarien in #73
• Fix/jshock points by @GijsVermarien in #74
• Fix/rad and dusttemp in csv by @GijsVermarien in #75
• Features/updated notebooks by @GijsVermarien in #76
• Small last additions to makerates by @GijsVermarien in #78
• UCLCHEM v3.4.0 by @GijsVermarien in #77

New Contributors

• @katarzynadutkowska made their first contribution in #52
• @psharda made their first contribution in #48

Full Changelog: v3.3.3...v3.4.0