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Data Processing

Process crystals in data/crystals to machine-learning inputs for graph neural networks by:

julia --project [-p numprocs] process_crystals.jl [OPTS]

Set -p numprocs with numprocs = desired number of processes for distributed processing.

Use -h or --help to see command line options.

Example uses

Generate ML inputs using 12 cores for a model based on the bonding network with angle information:

julia --project -p 12 process_crystals.jl --bonds --angles