semvec/pypi-packages huggingface dataset:
xPDFsim 0.0.3
Simple simulation of X-ray pair distribution functions.
Requires Python: >=3.8
Keywords: xPDF, disordered materials, simulation, crystallography, scattering, X-ray

# xPDFsim

Simple simulation of X-ray pair distribution functions. Read the documentation [here](https://xpdfsim.readthedocs.io/en/latest/).

## Features

- Stable parsing of cif files with  [pymatgens](https://pymatgen.org) cif parser
- Simulation of G(r), g(r), and R(r) functions
- Simulation of all element-element partial xPDFs
- Interactive  [bokeh](https://bokeh.org) graphs
- Export of the simulated xPDFs to a csv file

## Installation

Use the package manager [pip](https://pip.pypa.io/en/stable/) to install xPDFsim.

```bash
pip install xPDFsim
```

## Usage

```bash
xPDFsim example.cif
```

## Contributing

Pull requests are welcome. For major changes, please open an issue first
to discuss what you would like to change.

## License

[GNU GPLv3](https://choosealicense.com/licenses/gpl-3.0/)