ReaxKit File Templates

This directory contains reference templates for building new ReaxKit modules. These files are for contributors to copy and adapt; they are not runtime code.

Available Templates

template_analyzer.py

Template for analysis modules with the ReaxKit request-task-result pattern: - request dataclass for user inputs - task class with recommended_presentations and run(...) - result dataclass with table/request-oriented outputs

template_workflow.py

Template for CLI workflow modules: - argument registration and validation - task/request construction - user-facing output and file export flow

template_handler.py

Template for file I/O handlers: - parse raw file content - expose structured DataFrame-style accessors - keep parsing concerns separated from analysis logic

template_generator.py

Template for generator-style modules (e.g., writing ReaxFF input files): - spec dataclasses - validation and normalization helpers - deterministic content generation and save helpers

template_utils.py

Template for utility modules: - focused reusable functions - clear input/output contracts - docstrings aligned with project conventions

Usage

1. Pick the closest template.
2. Copy it into the target package.
3. Rename classes/functions to domain-specific names.
4. Replace placeholder logic with real implementation.
5. Keep docstrings consistent with Docstring content and inclusion guidelines