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TREXIO tutorials

The goal of this repository is to provide material for new users of the TREXIO library in general and of the trexio Python API in particular.

To obtain a local copy of the .ipynb files, you can clone this repository and manually convert notebooks using, e.g. jupytext --to notebook tutorial_benzene.md command.

Content

1. Learn how to write and read data using the trexio Python API: the basics demonstrated by writing and reading some data corresponding to benzene molecule.
2. Learn how to write and read the CI determinants and their coefficients using the trexio Python API: the advanced use-case demonstrated by writing and reading the multi-determinant wave function components with arbitrary values.

Why Jupyter Notebooks?

• Jupyter notebooks are a common format for communicating scientific information.
• Jupyter notebooks can be launched in Binder, so that users can interact with tutorials.

Note

You may notice that the notebooks are stored in markdown format (.md files) instead of the conventional .ipynb format. Conversion between .ipynb and .md notebook formats is facilitated by the jupytext package.