Trainset Workflow

CLI namespace: reaxkit trainset <task> [flags]

Trainset workflow for ReaxKit.

This workflow provides tools for inspecting, categorizing, generating, and exporting ReaxFF trainset files used in force-field training and validation.

It supports: - Reading an existing trainset file and exporting individual sections (e.g. charge, heat of formation, geometry, cell parameters, energy) as CSV tables for inspection or downstream analysis. - Extracting and listing unique group comments (categories) defined in trainset sections, with optional sorting and CSV export. - Generating a template trainset settings YAML file populated with default values for elastic and structural targets. - Generating complete elastic-energy trainsets and associated tables from either: • a user-provided YAML settings file, or • Materials Project data via a material ID and API key. - Optionally generating and post-processing strained geometry files associated with elastic trainset construction.

The workflow is designed to bridge high-level training specifications (YAML, Materials Project data) with concrete ReaxFF trainset inputs in a reproducible, CLI-driven manner.

Available tasks

category

Examples

• reaxkit trainset category --section all --export trainset_categories.csv
• reaxkit trainset category --section all --sort
• reaxkit trainset category --section energy --export energy_categories.csv

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to trainset/fort.99 file
--section SECTION	Section to analyze: all, charge, heatfo, geometry, cell_parameters, energy
--export EXPORT	Optional CSV file to write categories into (e.g. trainset_categories.csv)
--sort	Sort labels alphabetically (default: off)

gen-settings

Examples

• reaxkit trainset gen-settings
• reaxkit trainset gen-settings --out reaxkit_outputs/trainset/trainset_settings.yaml

Options

Flag	Description
-h, --help	show this help message and exit
--out OUT	Output YAML filename/path (resolved under reaxkit_outputs/trainset/ if relative).

generate

YAML mode:
reaxkit trainset generate --yaml trainset_settings.yaml

Materials Project mode:
reaxkit trainset generate --mp-id mp-661 --api-key YOUR_KEY

Options

Flag	Description
-h, --help	show this help message and exit
--yaml YAML	Path to an existing trainset_settings.yaml file.
--mp-id MP_ID	Materials Project material id (e.g., mp-661).
--api-key API_KEY	Materials Project API key (or set MP_API_KEY env var).
--bulk-mode {voigt,reuss,vrh}	Which MP bulk modulus to use (default: vrh).
--out-yaml OUT_YAML	Where to write the generated YAML in MP mode (resolved under outputs if relative).
--structure-dir STRUCTURE_DIR	Directory to write MP-downloaded structure files (default: next to out-yaml).
--verbose	Verbose MP fetching/logging.
--out-dir OUT_DIR	Directory to write elastic-energy trainset + tables (resolved under outputs if relative).

get

Examples

• reaxkit trainset get --section all --export reaxkit_outputs/trainset

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to trainset/fort.99 file
--section SECTION	Section to export: all, charge, heatfo, geometry, cell_parameters, energy
--export EXPORT	Directory to save CSVs into (default: trainset_analysis/)