Metadata-Version: 2.4
Name: xPDFsim
Version: 0.0.2
Summary: Simple simulation of X-ray pair distribution functions.
Author: Jan-Benedikt Weiß
License-Expression: GPL-3.0-or-later
Project-URL: Repository, https://github.com/JBWeiss-chem/xPDFsim
Project-URL: Documentation, https://xpdfsim.readthedocs.io
Keywords: xPDF,disordered materials,simulation,crystallography,scattering,X-ray
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: pymatgen
Requires-Dist: pandas
Requires-Dist: bokeh
Dynamic: license-file

# 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/)
