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mctools / ncrystal

NCrystal : a library for thermal neutron transport in crystals and other materials
https://mctools.github.io/ncrystal/
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Make cif2ncmat functionality available in python module and cmdline script #94

Closed tkittel closed 1 year ago

tkittel commented 2 years ago

As has been requested, being able to convert CIF files to NCMAT data would be useful (as cmdline script and/or python module). We already have most of the work done internally for the ncrystal_onlinedb2ncmat script.

tkittel commented 2 years ago

This came up recently in discussions within the https://highnessproject.eu/ project, and also independently in discussions concerning a backend for https://easydiffraction.org/

tkittel commented 1 year ago

Will ultimately need #68 to be resolved, but also anisotropic displacement factors. For reference, here is a preliminary validation plot (taken out of context admittedly) of Bragg diffraction in a graphite powder. I believe the difference between the NCrystal and gemmi/cif2hkl is due to the effects of anisotropic displacements:

image

(the pymatgen difference can most likely be ignored, it is due to difficulties getting the displacements out via pymatgen)

tkittel commented 1 year ago

Support was added in v3.6.0.