Cookiecutter for Computational Molecular Sciences
A Cookiecutter template for creating Python packages in computational molecular sciences with pre-configured CI, testing, and documentation.
What is Cookiecutter for Computational Molecular Sciences?
MolSSI Cookiecutter CMS is a template generator for creating Python packages in computational molecular sciences. It automates the setup of project structure, continuous integration, testing, and documentation, allowing researchers to quickly start developing scientific software. The template includes modern Python packaging tools and cross-platform CI/CD workflows tailored for scientific computing needs.
Computational chemists, molecular scientists, and Python developers building research software in fields like quantum chemistry, molecular dynamics, or cheminformatics. It's ideal for academic labs, research institutions, and open-source scientific projects.
Developers choose this template because it provides domain-specific defaults for scientific Python packages, reduces initial setup time from days to minutes, and incorporates best practices from the molecular sciences community. Unlike generic cookiecutters, it includes specialized features like Conda environment management, scientific testing patterns, and integration with computational chemistry ecosystems.
Overview
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Use Cases
Best For
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