Developer Guide#
Welcome to the MolSysMT Developer Guide. This portal provides comprehensive architectural documentation, setup guides, testing standards, and best practices for contributors.
Sections#
Essential setup instructions, Git workflow, devcontainers, environment bootstrap, and issue reporting.
Core design principles, lazy loading via DepDigest, boundary ArgDigest, unit safety, and form adapters.
Out-of-core trajectory streaming, chunked processing, memory efficiency, and benchmarking suites.
Centralized error handling, SMonitor diagnostic integration, warning catalogs, and structured logging.
Unit testing workflows with Pytest, local and CI coverage measurement, and validation matrices.
NumPy docstring guidelines, editorial templates, executable doctests, and MyST web cross-linking.