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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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Neutron diffraction pattern calculator #1070

Closed resnant closed 6 years ago

resnant commented 6 years ago

Hi, now I research magnetic materials using neutron beam. I am writing a program to calculate the neutron diffraction pattern based on pymatgen.analysis.diffraction.xrd, for the case of nuclear scattering. I will prepare the code according to the contribution guidelines, so please consider merge it. Do you have an interest?

shyuep commented 6 years ago

Hi, yes we are very interested. Pls submit a pull request when you are ready, and thank you in advance for your contributions!

mkhorton commented 6 years ago

Hi @resnant, if it's helpful at all, note we have magnetic symmetry groups in pymatgen, available at pymatgen.symmetry.maggroups

resnant commented 6 years ago

Thank you @mkhorton, I'll check it.

resnant commented 6 years ago

Hi. The work was almost finished, and I'm preparing the unit test. However, when I set a Debye-Waller B factor, I encountered intensity mismatch with other software and textbook. I'll recheck this.

By the way, should I fill the credit? (i.e., copyright, version, maintainer, etc.)

shyuep commented 6 years ago

Yes pls provide the credit information. If you have a publication you would like users to cite, pls provide it as well. We will make sure to acknowledge this contribution in the documentation as well

resnant commented 6 years ago

Ok, I will fill and update the credit. Since my code to calculate neutron diffraction pattern is a slight modification of pymatgen.analysis.diffraction.xrd, may I fill the __copyright__ as "Copyright 2018, The Materials Project"? https://github.com/resnant/pymatgen/blob/00ae1075000b7dc7bcf23b1791fa52403d96540d/pymatgen/analysis/diffraction/neutron.py

The publication is not published yet, I will contact you later.