# lineshape_tools
<!-- index start -->
`lineshape_tools` is a Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defects.
In particular, it implements the approach pioneered by [Alkauskas *et al.*](https://doi.org/10.1088/1367-2630/16/7/073026) to compute the lineshape function within Huang-Rhys theory.
The code interfaces with [`mace`](https://mace-docs.readthedocs.io/en/latest/) and [`phonopy`](https://phonopy.github.io/phonopy/) to evaluate the dynamical matrix and obtain the phonons of a defect-containing supercell.
### Installation
<!-- install start -->
To install the latest version of `lineshape_tools`, create a new virtual environment and run
```
pip install lineshape_tools
```
<!-- install end -->
For more installation information and some performance considerations, see the [Installation page]().
### Usage
`lineshape_tools` provides a command-line interface for interacting with the code. See
```
lineshape_tools --help
```
Detailed usage information can be found in the [Tutorials page]().
### How to Cite
<!-- cite start -->
If you use this code, please consider citing
```bibtex
@misc{turiansky_machine_2025,
title = {Machine Learning for Fast and Accurate Optical Lineshapes of Defects},
author = {Turiansky, Mark E. and Lyons, John L., and Bernstein, Noam},
year = {2025},
number = {arXiv:XXXX.XXXXX},
eprint = {XXXX.XXXXX},
primaryclass = {cond-mat},
publisher = {arXiv},
doi = {},
urldate = {},
archiveprefix = {arXiv},
}
```
<!-- cite end -->
Please also consider citing the foundational works that made this code possible on the [Citation page]().
<!-- index end -->
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"description": "# lineshape_tools\n<!-- index start -->\n\n`lineshape_tools` is a Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defects.\nIn particular, it implements the approach pioneered by [Alkauskas *et al.*](https://doi.org/10.1088/1367-2630/16/7/073026) to compute the lineshape function within Huang-Rhys theory.\nThe code interfaces with [`mace`](https://mace-docs.readthedocs.io/en/latest/) and [`phonopy`](https://phonopy.github.io/phonopy/) to evaluate the dynamical matrix and obtain the phonons of a defect-containing supercell.\n\n### Installation\n<!-- install start -->\nTo install the latest version of `lineshape_tools`, create a new virtual environment and run\n```\npip install lineshape_tools\n```\n<!-- install end -->\nFor more installation information and some performance considerations, see the [Installation page]().\n\n### Usage \n`lineshape_tools` provides a command-line interface for interacting with the code. See\n```\nlineshape_tools --help\n```\nDetailed usage information can be found in the [Tutorials page]().\n\n### How to Cite\n<!-- cite start -->\nIf you use this code, please consider citing\n```bibtex\n@misc{turiansky_machine_2025,\n title = {Machine Learning for Fast and Accurate Optical Lineshapes of Defects},\n author = {Turiansky, Mark E. and Lyons, John L., and Bernstein, Noam},\n year = {2025},\n number = {arXiv:XXXX.XXXXX},\n eprint = {XXXX.XXXXX},\n primaryclass = {cond-mat},\n publisher = {arXiv},\n doi = {},\n urldate = {},\n archiveprefix = {arXiv},\n}\n```\n<!-- cite end -->\nPlease also consider citing the foundational works that made this code possible on the [Citation page]().\n\n<!-- index end -->\n",
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