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DanPorterDanPorter
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Version 3.2.0
Added pyproject.toml, updated readme
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‎Dans_Diffraction/__init__.py‎

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July 2023 Thanks to Yves Joly for helpful suggestions on FDMNES wrapper
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Oct 2023 Thanks to asteppke for pointing out scaling issue in diffractometer gui
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Oct 2023 Thanks to Cyril Cayron for pointing out the error with plotting neutron power spectra
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Jan 2024 Thanks to Carmelo Prestipino for adding search_distance and plot_distance
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May 2024 Thanks to Innbig for spotting some errors in large liquid crystal powder patterns
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May 2024 Thanks to paul-cares pointing out a silly spelling error in the title!
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‎README.md‎

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**Version 3.2**
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[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.8106031.svg)](https://doi.org/10.5281/zenodo.8106031)
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/DanPorter/Dans_Diffraction/6be78ef800167276d61d3e73da3b74a8367dbbe7?urlpath=lab%2Ftree%2FDans_Diffraction.ipynb)
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/DanPorter/Dans_Diffraction/master?labpath=Dans_Diffraction.ipynb)
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[![](https://img.shields.io/github/forks/DanPorter/Dans_Diffraction?label=GitHub%20Repo&style=social)](https://github.com/DanPorter/Dans_Diffraction)
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Full code documentation available [here](https://danporter.github.io/Dans_Diffraction/).
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Try it out on [mybinder!](https://mybinder.org/v2/gh/DanPorter/Dans_Diffraction/6be78ef800167276d61d3e73da3b74a8367dbbe7?urlpath=lab%2Ftree%2FDans_Diffraction.ipynb)
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Try it out on [mybinder!](https://mybinder.org/v2/gh/DanPorter/Dans_Diffraction/master?labpath=Dans_Diffraction.ipynb)
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For comments, queries or bugs - email [[email protected]](mailto:[email protected])
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Or, Download the latest version from GitHub (with examples!):
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```text
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$ git clone https://github.com/DanPorter/Dans_Diffraction.git
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$ cd Dans_Diffraction
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$ python -m pip install .
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```
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# Operation
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Dans_Diffraction is best run within an interactive python environment:
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From version 3.2, installing Dans_Diffraction will include a run script for the gui:
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```text
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$ dansdiffraction
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```
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Alternatively, Dans_Diffraction is best run within an interactive python environment:
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```text
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$ ipython -i -m Dans_Diffraction
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```
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# Acknoledgements
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| Date | Thanks to... |
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|------------|-----------------------------------------------------------------------------------------|
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| 2018 | Thanks to Hepesu for help with Python3 support and ideas about breaking up calculations |
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| Dec 2019 | Thanks to Gareth Nisbet for allowing me to inlude his multiple scattering siumulation |
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| April 2020 | Thanks to ChunHai Wang for helpful suggestions in readcif! |
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| May 2020 | Thanks to AndreEbel for helpful suggestions on citations |
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| Dec 2020 | Thanks to Chris Drozdowski for suggestions about reflection families |
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| Jan 2021 | Thanks to aslarsen for suggestions about outputting the structure factor |
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| April 2021 | Thanks to Trygve Ræder for suggestions about x-ray scattering factors |
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| Feb 2022 | Thanks to Mirko for pointing out the error in two-theta values in Scatter.powder |
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| March 2022 | Thanks to yevgenyr for suggesting new peak profiles in Scatter.powder |
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| Jan 2023 | Thanks to Anuradha Vibhakar for pointing out the error in f0 + if'-if'' |
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| Jan 2023 | Thanks to Andreas Rosnes for testing the installation in jupyterlab |
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| May 2023 | Thanks to Carmelo Prestipino for adding electron scattering factors |
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| June 2023 | Thanks to Sergio I. Rincon for pointing out the rounding error in Scatter.powder |
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| July 2023 | Thanks to asteppke for suggested update to Arrow3D for matplotlib V>3.4 |
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| July 2023 | Thanks to Yves Joly for helpful suggestions on FDMNES wrapper |
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| April 2024 | Thanks to Innbig for pointing out an issue with liquid crystal simulations |
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| May 2024 | Thanks to paul-cares pointing out a silly spelling error in the title! |
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| Date | Thanks to... |
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|-------------|-----------------------------------------------------------------------------------------|
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| 2018 | Thanks to Hepesu for help with Python3 support and ideas about breaking up calculations |
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| Dec 2019 | Thanks to Gareth Nisbet for allowing me to inlude his multiple scattering siumulation |
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| April 2020 | Thanks to ChunHai Wang for helpful suggestions in readcif! |
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| May 2020 | Thanks to AndreEbel for helpful suggestions on citations |
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| Dec 2020 | Thanks to Chris Drozdowski for suggestions about reflection families |
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| Jan 2021 | Thanks to aslarsen for suggestions about outputting the structure factor |
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| April 2021 | Thanks to Trygve Ræder for suggestions about x-ray scattering factors |
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| Feb 2022 | Thanks to Mirko for pointing out the error in two-theta values in Scatter.powder |
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| March 2022 | Thanks to yevgenyr for suggesting new peak profiles in Scatter.powder |
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| Jan 2023 | Thanks to Anuradha Vibhakar for pointing out the error in f0 + if'-if'' |
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| Jan 2023 | Thanks to Andreas Rosnes for testing the installation in jupyterlab |
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| May 2023 | Thanks to Carmelo Prestipino for adding electron scattering factors |
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| June 2023 | Thanks to Sergio I. Rincon for pointing out the rounding error in Scatter.powder |
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| July 2023 | Thanks to asteppke for suggested update to Arrow3D for matplotlib V>3.4 |
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| July 2023 | Thanks to Yves Joly for helpful suggestions on FDMNES wrapper |
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| Jan 2024 | Thanks to Carmelo Prestipino for adding search_distance and plot_distance |
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| April 2024 | Thanks to Innbig for pointing out an issue with liquid crystal simulations |
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| May 2024 | Thanks to paul-cares pointing out a silly spelling error in the title! |
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Copyright
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‎pyproject.toml‎

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[build-system]
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requires = ["setuptools >= 61.0", "wheel", "numpy", "matplotlib"]
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build-backend = "setuptools.build_meta"
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[project]
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name = "Dans_Diffraction"
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version = "3.2.0"
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dependencies = [
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"numpy",
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"matplotlib",
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]
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requires-python = ">=3.7"
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authors = [
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{name = "Dan Porter", email = "[email protected]"},
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]
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maintainers = [
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{name = "Dan Porter", email = "[email protected]"},
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]
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description = "Generate diffracted intensities from crystals"
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readme = "README.md"
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license = {file = "LICENSE"}
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keywords = [
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'crystal', 'cif', 'diffraction', 'crystallography', 'science',
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'x-ray', 'neutron', 'resonant', 'magnetic', 'magnetism', 'multiple scattering',
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'fdmnes', 'super structure', 'spacegroup', 'space group', 'diffractometer'
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]
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classifiers = [
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'Programming Language :: Python :: 3.7',
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'Intended Audience :: Science/Research',
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'Topic :: Scientific/Engineering :: Physics',
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'License :: OSI Approved :: Apache Software License',
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'Development Status :: 3 - Alpha',
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]
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[project.urls]
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Homepage = "https://github.com/DanPorter/Dans_Diffraction"
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Documentation = "https://danporter.github.io/Dans_Diffraction"
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Repository = "https://github.com/DanPorter/Dans_Diffraction"
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"Bug Tracker" = "https://github.com/DanPorter/Dans_Diffraction/issues"
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Changelog = "https://github.com/DanPorter/Dans_Diffraction/blob/master/README.md"
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[project.scripts]
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dansdiffraction = "Dans_Diffraction:start_gui"
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[project.gui-scripts]
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dansdiffraction = "Dans_Diffraction:start_gui"

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