Tools for working with ISODISTORT output for DiffPy fits
Project description
isopytools
Make ISODISTORT output compatible with diffpy.srfit.
This package provides tools to convert ISODISTORT output into a format compatible with diffpy.srfit for performing PDF fits with symmetry modes as fitting variables.
Requirements
Minimum requirements: sympy, diffpy.srfit, diffpy.structure
Recommended: DiffPy-CMI library (https://www.diffpy.org/products/diffpycmi/index.html)
Installation
After installing the dependencies, run the command:
>>> pip install isopytools
Alternatively, you can install from source by cloning or downloading the github repository https://github.com/FrandsenGroup/isopytools on your local machine, navigating to the downloaded repository, and running the following command:
>>> python setup.py install
Documentation
See https://frandsengroup.github.io/isopytools/.
Contributors
Ben Frandsen, Parker Hamilton.
License
3-Clause BSD License
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