prospero-x / crane_scripts

Requirements

1. Crane
2. bolsigminusNOTE the latest version tested was 03/2016.

Setup

pip install -r requirements.txt

Configure Simulations

Modify the Temperature parameterizations in config.yaml. N is the number of crane simulations that will be run.

Setup Crane Simulations

1. python build_bolsig_scripts.py this will create one directory for every temperature in the simulation (configure in config.yaml)
2. Set path to bolsigminus binary in run_bolsigminus.sh
3. Run ./run_bolsigminus.sh This runs the Bolztmann solver to create rates for every electron impact reaction
4. Run python parse_bolsig_output.py This parses the single output file from the Boltzmann solver and places the rate coefficients for each electron impact reaction in side each temperature folder in electron_impact_reactions e.g. 300K/electron_impact_reactions/
5. Run python build_crane_input_files.py This places a Crane input file in each temperature directory, configuring it with the appropriate initial CO2 density according to the temperature.

Run Crane Simulations

1. Set path to crane-opt executable in run_crane_simulations.sh
2. Run ./run_crane_simulations.sh This runs crane for each temperature. Output is saved to each temperature directory in a file named co2_splitting_out.csv

Post-processing

To plot the rate of CO2 dissociation vs Gas Temp, run python plot_co2_splitting_densities.py

To view residuals of a single crane simulation, run:

1. Run <CRANE_OPT> --color off -i <TEMP_DIR>/co2_splitting.i &>crane_output.txt, where <CRANE_OPT> is the path to the already-installed crane executable and <TEMP_DIR> is the directory created by the above process.
2. Run python plot_residuals.py crane_output.txt

File Overview

• build_bolsig_scripts.py This creates one directory for every gas temperature for the simulations. Temperatures are configured in config.yaml. It formats a template bolsig script and places it in each temperature directory
• build_crane_input_files.py creates one directory for every gas temperature for the simulations. Temperatures are configures in config.yaml. It formats a template CRANE input file and places it in each temperature directory.
• CO2_PLASMA.b.template Bolsig script template
• co2_splitting.i.template CRANE input file template
• co2_splitting_cross_sections.dat electron impact cross sections from LxCat
• config.yaml Config for defining min/max gas temp and number of steps
• logging.sh contains helper Bash functions for better logging
• parse_bolsig_output.py Parses output of Bolsig+ into separate files, one for each electron impact reaction. For each temperature directory, it creates a subdirectory electron_impact_reactions into which each file containing rate coefficients is placed
• plot_co2_splitting_rates.py iterates across all temperature directories and compares starting and ending CO2 densiteis. Post-processing, meant for after all CRANE simulations are complete.
• plot_residuals.py takes a text file containing output from a single CRANE simulation and plots the CO2 residuals for each time step
• requirements.txt dependencies for pip
• run_bolsigminus.sh Runs Bolsig+ (bolsigminus) for every temperature directory. Bolsig scripts must already exist
• run_crane_simulations.sh Runs CRANE for every temperature directory. CRANE input files must already exist
• util.py helper functions for Python scripts