bbprepared 2023.8.8.0

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bbprepared

A general toolkit for working with building blocks for construction of larger molecules.

The library is built off of stk, which comes with the pip install.

Installation

bbprepared is a pip installable library, or can be installed with the following instructions.

The code can be installed following these steps:

1. clone bbprepared from here

2. Create a conda or mamba environment:

$ mamba create -n NAME python=3.11

3. Activate the environment:

$ conda activate NAME

5. From bbprepared directory, install pip environment:

$ pip install .

or for development,

$ pip install -e .

Usage

• To be completed, but see tests for examples.

Acknowledgements

This work is a mixture of codes developed throughout my postdoc in the Jelfs Group, and the Pavan Group, and during my time as a developer of stk and stko with Lukas Turcani.