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A reference repository for the MolSSI Best Practices Workshop.

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MolSSI-Education/molecool

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molecool

GitHub Actions Build Status codecov

A Python package for analyzing and visualizing xyz files.

This repository is currently under development. To do installation in development mode, download this repository and type

pip install -e .

in the repository directory.

This package requires the following:

  • NumPy
  • matplotlib

Features should be developed on branches. To create and switch to a branch, use the command

git checkout -b new_branch_name

To switch to an existing branch, use

git checkout new_branch_name

Copyright

Copyright (c) 2023, molssi_team

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.