Skip to content
Closed
Due by October 24, 2025
Closed Oct 25, 2025

Transforms cheq from a foundational library into a powerful, user-centric command-line tool. This version introduces a comprehensive and intuitive Command-Line Interface (CLI), built directly upon the high-performance v0.1 core, that makes the full capabilities of the QEq model accessible to the entire scientific community. The CLI provides seamless I/O for the standard XYZ molecular file format and supports Unix-style piping via stdin/stdout, enabling effortless integration into existing computational chemistry workflows. Critically, it offers versatile output formats—including human-readable tables, machine-readable charged XYZ, CSV, and JSON—catering to both interactive analysis and automated data pipelines. This milestone empowers researchers, students, and computational scientists to perform rapid and accurate charge calculations directly from the terminal without writing a single line of code, making cheq an indispensable utility for routine analysis, data preparation for larger simulations, and educational purposes in the chemical sciences.

100% complete

List view

    There are no open issues in this milestone

    Add issues to milestones to help organize your work for a particular release or project. Find and add issues with no milestones in this repo.