Simple simulation of X-ray pair distribution functions.
Project description
xPDFsim
Simple simulation of X-ray pair distribution functions. Read the documentation here.
Features
- Stable parsing of cif files with pymatgens cif parser
- Simulation of G(r), g(r), and R(r) functions
- Simulation of all element-element partial xPDFs
- Interactive bokeh graphs
- Export of the simulated xPDFs to a csv file
Installation
Use the package manager pip to install xPDFsim.
pip install xPDFsim
Usage
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
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