{"repo":"MolSSI/cookiecutter-cms","free":true,"listed":false,"github":"https://github.com/MolSSI/cookiecutter-cms","clone":"git clone https://github.com/MolSSI/cookiecutter-cms.git","description":"Python-centric Cookiecutter for Molecular Computational Chemistry Packages","language":"Python","stars":460,"topics":["cookiecutter","python-packages","molecular-sciences","conda-environment","pytest","conda-forge","computational-chemistry","github-actions"],"license":"MIT","category":"deployment-docker-iac","readme_excerpt":"Cookiecutter for Computational Molecular Sciences (CMS) Python Packages [//]: # (Badges) A cookiecutter template for those interested in developing computational molecular packages in Python. Skeletal starting repositories can be created from this template to create the file structure semi-autonomously, so you can focus on what's important: the science! The skeletal structure is designed to help you get started, but do not feel limited by the skeleton's features included here. Just to name a few things you can alter to suit your needs: change continuous integration options, remove deployment platforms, or test with a different suite. Features Python-centric skeletal structure with initial module files Pre-configured pyproject.toml and setup.cfg for installation and packaging Pre-configured Windows, Linux, and OSX continuous integration on GitHub Actions. Choice of dependency locations through conda-forge , default conda , or pip Basic testing structure with PyTest Automatic git initialization + tag GitHub Hooks Automatic package version control with Versioningit Sample data inclusion with packaging instructions Basic documentation structure powered by Sphinx Automatic license file inclusion from several common Open Source licenses (optional) Requirements Python 3.11, 3.12, or 3.13 Cookiecutter Git Usage With cookiecutter installed, execute the following command inside the folder you want to create the skeletal repository. Which fetches this repository from github automaticall","default_branch":null,"files":null,"tree":[],"storefront":"/r/MolSSI","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/MolSSI/cookiecutter-cms/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}