Metadata-Version: 2.1
Name: rmc-discord
Version: 0.0.4
Summary: Reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
Home-page: https://github.com/zjmorgan/rmc-discord
Author: Zachary Morgan
Author-email: morganzj@ornl.gov
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License (GPL)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE

# **rmc-discord**

*R*everse *M*onte *C*arlo refinement of *di*ffuse *sc*attering and
*cor*related *d*isorder from single crystals

![](https://github.com/zjmorgan/rmc-discord/blob/master/docs/banner.svg)

[*rmc-discord*](https://zjmorgan.github.io/rmc-discord/) is an atomistic program for the analysis of single crystal diffuse scattering from disordered materials capable of extracting short-range magnetic, occupational, and displacive correlations.

There are two required inputs:
- CIF file of the average structure
- NeXus file of the scattering data

There are several outputs:
- CIF file of disordered structure
- CSV file of spherically averaged pair correlations
- VTK file of three-dimensional pair correlations
- VTK file of recalculated diffuse scattering pattern

The program is written in Python with underlying performance-critical extensions written in Cython and includes a PyQt5 GUI.
https://doi.org/10.1107/S1600576721010141
