https://github.com/andrewtarzia/bbprepared

Prepare your building blocks for stk construction and analysis
https://github.com/andrewtarzia/bbprepared

Last synced: about 2 months ago
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Prepare your building blocks for stk construction and analysis

• Host: GitHub
• URL: https://github.com/andrewtarzia/bbprepared
• Owner: andrewtarzia
• License: mit
• Created: 2023-07-08T07:28:41.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-03-20T09:11:36.000Z (9 months ago)
• Last Synced: 2024-10-12T11:47:19.684Z (2 months ago)
• Language: Python
• Size: 147 KB
• Stars: 4
• Watchers: 1
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# bbprepared

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

The library is built off of [`stk`](https://stk.readthedocs.io/en/stable/), which comes with the pip install.

# Installation

`bbprepared` is a `pip` installable library:

 ```

 $ pip install bbprepared

 ```

The code can be also installed following these steps:

1. clone `bbprepared` from [here](https://github.com/andrewtarzia/bbprepared)

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](http://www.jelfs-group.org/), and the [Pavan Group](https://www.gmpavanlab.com/), and during my time as a developer of [`stk`](https://stk.readthedocs.io/en/stable/) and [`stko`](https://github.com/JelfsMaterialsGroup/stko) with Lukas Turcani.