CLI Reference¶

rxn-ca provides several command-line tools for running simulations and preparing inputs.

react¶

Run a cellular automaton reaction simulation.

react <recipe_file> -l <library_file> -o <output_file> [options]

Argument	Description
`recipe_file`	Path to the reaction recipe JSON file

Option	Description
`-l, --reaction-library-file`	Path to the reaction library JSON file (required)
`-o, --output-file`	Output file path
`-d, --input-dir`	Input directory for batch processing
`-p, --output-dir`	Output directory
`-s, --single`	Run single simulation (no parallelization)
`-i, --initial-simulation-file`	Path to initial simulation state
`--no-compress`	Disable live compression (keeps all frames)
`--count-reactions`	Assemble reaction choice metadata (requires `--no-compress`)
`--store-lib / --no-store-lib`	Include reaction library in output

react spinel_recipe.json -l reaction_library.json -o output.json

Live compression is enabled by default, saving output as *_compressed.json.

Enumerate reactions for a chemical system.

enumerate <chem_sys> [options]

Argument	Description
`chem_sys`	Chemical system (e.g., "Mg-Al-O")

Build a reaction library from enumerated reactions.

build-library [options]

Generate suggested precursor sets for a target phase.

suggest-precursors <target> [options]

Argument	Description
`target`	Target phase formula (e.g., "BaTiO3")

suggest-precursors BaTiO3

This generates practical precursor suggestions including oxides, carbonates, hydroxides, and nitrates based on the target composition.