Generators

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Generators are responsible for creating ReaxFF input files programmatically.

They are the inverse of handlers:

• Handlers → read existing files
• Generators → write new files

Generators enable:

• Reproducible simulation setup
• Scripted workflows
• Parameter sweeps and automation

Generator Philosophy

Each generator:

• Produces one specific ReaxFF file
• Accepts structured Python inputs (dicts, arrays, settings objects)
• Writes formatted, human-readable files
• Avoids embedding simulation logic or execution

Typical Usage Pattern

from reaxkit.io.generators import SomeGenerator

gen = SomeGenerator(settings)
gen.write("output_file")

What Generators Do (and Don’t)

✅ Write valid ReaxFF input files

✅ Enforce formatting and ordering rules

✅ Make implicit defaults explicit

❌ No parsing of simulation output

❌ No job submission

❌ No result analysis

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