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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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XRD as a function of q #2526

Open JaGeo opened 2 years ago

JaGeo commented 2 years ago

Is your feature request related to a problem? Please describe. It concerns pymatgen.analysis.diffraction.xrd Would there be interest to also offer XRD patterns as a function of q (1/Angstrom) instead of 2 Theta? It would be interesting to have this data for comparison with SAXS data. As the class currently starts from a wavelengths, some changes would be necessary.

shyuep commented 2 years ago

Sure. By all means propose an implementation.

JaGeo commented 2 years ago

We will propose one via pull request once it is ready. Thanks!