Metadata-Version: 2.1
Name: muse-xtal
Version: 0.1.1
Author-email: Yuan Chiang <cyrusyc@lbl.gov>
License: MIT License
        
        Copyright (c) 2023, Yuan Chiang
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Project-URL: Repo, https://github.com/chiang-yuan/muse
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: mp-api>=0.37.0
Requires-Dist: python-dotenv

# Muse

Muse is a python package for fast building amorphous solids and liquid mixtures based on relaxed solid-state structures on [Materials Project](https://materialsproject.org/) using [Packmol](http://m3g.iqm.unicamp.br/packmol/home.shtml) and machine learning interatomic potentials/force fields (MLIPs/MLFFs), especially universal interatomic potentials (UIPs) such as MACE and CHGNet.
## Usage

### Building the book

If you'd like to develop and/or build the muse book, you should:

1. Clone this repository
2. Run `pip install -r requirements.txt` (it is recommended you do this within a virtual environment)
3. (Optional) Edit the books source files located in the `docs/` directory
4. Run `jupyter-book clean docs/` to remove any existing builds
5. Run `jupyter-book build docs/`

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

### Hosting the book

Please see the [Jupyter Book documentation](https://jupyterbook.org/publish/web.html) to discover options for deploying a book online using services such as GitHub, GitLab, or Netlify.

For GitHub and GitLab deployment specifically, the [cookiecutter-jupyter-book](https://github.com/executablebooks/cookiecutter-jupyter-book) includes templates for, and information about, optional continuous integration (CI) workflow files to help easily and automatically deploy books online with GitHub or GitLab. For example, if you chose `github` for the `include_ci` cookiecutter option, your book template was created with a GitHub actions workflow file that, once pushed to GitHub, automatically renders and pushes your book to the `gh-pages` branch of your repo and hosts it on GitHub Pages when a push or pull request is made to the main branch.

## Contributors

We welcome and recognize all contributions. You can see a list of current contributors in the [contributors tab](https://github.com/chiang-yuan/docs/graphs/contributors).

## Credits

This project is created using the excellent open source [Jupyter Book project](https://jupyterbook.org/) and the [executablebooks/cookiecutter-jupyter-book template](https://github.com/executablebooks/cookiecutter-jupyter-book).
