# Simplex
![PyPI Version](https://img.shields.io/pypi/v/nsimplex.svg) ![PyPI Downloads](https://static.pepy.tech/badge/nsimplex)
A python package that implements the geometric object of a [simplex](https://en.wikipedia.org/wiki/Simplex).
## Usage
Here is an example on how to get the mapping from barycentric coordinates (``concentrations``) to cartesian coordinates (``coords``) for a ``n_dim = 2`` for motifs with 12 atoms in their first coordination shell. ``generators`` return the unique set of concentration of the sorted possible concentrations, ``count`` is their multiplicities. This example can be found in the ``examples/`` folder.
```python
import simplex as sp
triangle = sp.Simplex(n_dim=2, edge_length=1, nneigh=12)
concentrations, coords = triangle.get_mapping()
generators, counts = triangle.get_generators(concentrations)
```
## Installation
For a standalone Python package or Conda environment, please use:
```bash
pip install --user simplex
```
If you want to install the lastest git commit, please replace ``simplex`` by ``git+https://github.com/killiansheriff/simplex.git``.
## Contact
If any questions, feel free to contact me (ksheriff at mit dot edu).
## References & Citing
If you use this repository in your work, please cite:
```
@article{TOBEUPDATED,
title={TOBEUPDATED},
author={Sheriff, Killian and Cao, Yifan and Freitas, Rodrigo},
journal={arXiv preprint TOBEUPDATED},
year={2024}
}
```
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"description": "# Simplex \n![PyPI Version](https://img.shields.io/pypi/v/nsimplex.svg) ![PyPI Downloads](https://static.pepy.tech/badge/nsimplex)\n\nA python package that implements the geometric object of a [simplex](https://en.wikipedia.org/wiki/Simplex).\n\n## Usage \nHere is an example on how to get the mapping from barycentric coordinates (``concentrations``) to cartesian coordinates (``coords``) for a ``n_dim = 2`` for motifs with 12 atoms in their first coordination shell. ``generators`` return the unique set of concentration of the sorted possible concentrations, ``count`` is their multiplicities. This example can be found in the ``examples/`` folder. \n\n```python\nimport simplex as sp \n\ntriangle = sp.Simplex(n_dim=2, edge_length=1, nneigh=12)\nconcentrations, coords = triangle.get_mapping()\ngenerators, counts = triangle.get_generators(concentrations)\n```\n\n## Installation\nFor a standalone Python package or Conda environment, please use:\n```bash\npip install --user simplex\n```\n\nIf you want to install the lastest git commit, please replace ``simplex`` by ``git+https://github.com/killiansheriff/simplex.git``.\n\n## Contact\nIf any questions, feel free to contact me (ksheriff at mit dot edu).\n\n## References & Citing \nIf you use this repository in your work, please cite:\n\n```\n@article{TOBEUPDATED,\n title={TOBEUPDATED},\n author={Sheriff, Killian and Cao, Yifan and Freitas, Rodrigo},\n journal={arXiv preprint TOBEUPDATED},\n year={2024}\n}\n```\n",
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