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Params Workflow

CLI namespace: reaxkit params <task> [flags]

Params-file workflow for ReaxKit.

This workflow provides tools for inspecting and exporting ReaxFF params files, which define optimization parameters and search intervals used during force-field training.

It supports: - Loading the raw params table with optional duplicate removal and flexible column-based sorting. - Interpreting params entries by resolving their references into the corresponding sections and rows of the ffield file. - Optionally constructing human-readable chemical terms (e.g. Cā€“Cā€“H) during interpretation for improved readability. - Exporting processed params data to CSV for downstream analysis, auditing, or force-field development workflows.

The workflow is designed to bridge low-level optimization parameter definitions with interpretable force-field context in a reproducible, CLI-driven manner.

Available tasks

get

Examples

  • reaxkit params get --export params.csv
  • Interpreted params:
  • reaxkit params get --interpret --export params_interpreted.csv

Options

Flag Description
-h, --help show this help message and exit
--file FILE Path to params file.
--export EXPORT Path to export CSV data.
--keep-duplicates If set, do NOT drop duplicates (default drops duplicates).
--sort-by SORT_BY Optional column name to sort by (default: no sorting).
--descending If set, sort in descending order (only if --sort-by is used).
--interpret If set, interpret params pointers into the ffield (adds section/row/param/value/term columns).
--ffield FFIELD Path to ffield file (required when --interpret is set).
--no-term If set, do not build readable term (e.g., C-C-H) during interpretation.