rmc-discord
Reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
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
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Metadata
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Release files for rmc-discord 0.0.4
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| rmc-discord-0.0.4.tar.gz | 1.9 MB | Without provenance | Details for rmc-discord-0.0.4.tar.gz |
Built distributions (wheels)
Total release size: 48.5 MB
Release files / rmc-discord-0.0.4.tar.gz
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Release files / rmc_discord-0.0.4-cp39-cp39-win_amd64.whl
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Release files / rmc_discord-0.0.4-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Release files / rmc_discord-0.0.4-cp39-cp39-macosx_10_9_x86_64.whl
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Release files / rmc_discord-0.0.4-cp38-cp38-win_amd64.whl
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Release files / rmc_discord-0.0.4-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Release files / rmc_discord-0.0.4-cp38-cp38-macosx_10_9_x86_64.whl
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Release files / rmc_discord-0.0.4-cp37-cp37m-win_amd64.whl
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Release files / rmc_discord-0.0.4-cp37-cp37m-macosx_10_9_x86_64.whl
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Release files / rmc_discord-0.0.4-cp36-cp36m-win_amd64.whl
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Release files / rmc_discord-0.0.4-cp36-cp36m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Release files / rmc_discord-0.0.4-cp36-cp36m-macosx_10_9_x86_64.whl
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