This repository can be used to efficiently interact with UCLCHEM in scenarios where you need to interact with UCLCHEM in a reproducible way between development versions or if you need to convert large amounts of data originally stored in csv into efficient HDF storage, and later load it.
scripts/new_uclchem.shtool to generate new uclchem python environments given one root uclchem clone using the git worktree command. Example:bash script/new_uclchem.sh directory_with_patch commitish_of_patchscripts/run_grid_converter.pyUseful converter that can convert a grid of generated csv files into one large hdf5 file for space saving and efficient loading. See the documentation to see how you can generate a grid. Savesrc/uclchem_tools/run/main.pyRun UCLCHEM based on a configuration file as shown inconfigs/phase1-test.yaml. This is especially useful for development and comparison across different branches created by the command above, as you can specify which virtual environment should be used.src/io/io.pyFile that takes csv outputs from a grid or uclchem run and converts it to HDF storage. This includes loaders to later load the data into memory again.