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RMCProfile interface - output files from FastGR as input files into RMCProfile #41

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marshallmcdonnell opened this issue Nov 18, 2016 · 0 comments
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GUI: Calcualte G(r) Tab The Calculate G(r) Tab Priority: Low Low priority feature / fix Type: Enhancement Added feature or enhancement of current features

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@marshallmcdonnell
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Will give user initial input files to start a reverse Monte Carlo modeling analysis in RMCProfile.

Will need fields in FastGR for:
1) supercell dimensions
2) an input GSAS file
3) an input CIF file
4) additional options - polyhedral constraints, bond distance constraints, etc.

Would probably output a RMC directory with all files inside to launch RMCProfile from.

@marshallmcdonnell marshallmcdonnell added the Type: Enhancement Added feature or enhancement of current features label Nov 18, 2016
@marshallmcdonnell marshallmcdonnell added GUI: Calcualte G(r) Tab The Calculate G(r) Tab Priority: Low Low priority feature / fix labels Sep 30, 2019
@marshallmcdonnell marshallmcdonnell self-assigned this Oct 2, 2019
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Labels
GUI: Calcualte G(r) Tab The Calculate G(r) Tab Priority: Low Low priority feature / fix Type: Enhancement Added feature or enhancement of current features
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