8000 GitHub - mcrav/XDToolkit: A program for working with the charge density refinement package XD.
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XD Toolkit

A program for automating XD X-ray diffraction charge density refinement workflows

Warning

This is the first major software project I ever worked on. It's purely here for historical interest. Use/read at your own risk.

Installation

Windows:

  1. Go to the releases page and download the latest Windows setup file.
  2. Run the setup, and follow the instructions.

Linux:

  1. Download ZIP and extract, or clone repository.
  2. Go to a command prompt, navigate to the src folder and enter: $ python XDToolkit.py Alternatively, open XDToolkit.py in an IDE and run it from there.

Credits

Creator: Matthew Craven

XD Packages: XD2016 - A Computer Program Package for Multipole Refinement, Topological Analysis of Charge Densities and Evaluation of Intermolecular Energies from Experimental and Theoretical Structure Factors Volkov, A.; Macchi, P.; Farrugia, L. J.; Gatti, C.; Mallinson, P.; Richter, T.; Koritsanszky, T. (2016)

Quickplot: Mads Ry Vogel Jørgensen

Acknowledgements: Jacob Overgaard

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A program for working with the charge density refinement package XD.

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