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Python for Data Science in Chemistry

This Jupyter book covers processing and analyzing chemistry data using Python Data libraries such as pandas, numpy, matplotlib, seaborn, and scikitlearn.

Usage

Building the book

If you'd like to develop on and build the Scientific Visualization using Python book, you should:

  • Clone this repository and run
  • Run pip install -r requirements.txt (it is recommended you do this within a virtual environment)
  • (Recommended) Remove the existing book/_build/ directory
  • Run jupyter-book build book/

A fully-rendered HTML version of the book will be built in book/_build/html/.

Hosting the book

The html version of the book is hosted on the gh-pages branch of this repo. A GitHub actions workflow has been created that automatically builds and pushes the book to this branch on a push or pull request to main.

If you wish to disable this automation, you may remove the GitHub actions workflow and build the book manually by:

  • Navigating to your local build; and running,
  • ghp-import -n -p -f book/_build/html

This will automatically push your build to the gh-pages branch. More information on this hosting process can be found here.

Contributors

We welcome and recognize all contributions. You can see a list of current contributors in the contributors tab.

Credits

This project is created using the excellent open source Jupyter Book project and the executablebooks/cookiecutter-jupyter-book template.

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