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ml-evs / matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
https://matador-db.readthedocs.io
MIT License
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Neutron scattering lengths #227

Open MJCliffe opened 2 years ago

MJCliffe commented 2 years ago

It would be useful to implement neutron scattering lengths - I have compiled the list (from NIST https://www.ncnr.nist.gov/resources/n-lengths/list.html) and put it together in the GSAS X-ray format. This doesn't include an absorption or similar. I introduced a new scattering type NEUTRON_ATOMIC_SCATTERING_COEFFS neutron_scattering_lengths.zip .

This also needs something like below in pxrd.py

elif self.scattering_factors == "NEUTRON": from matador.data.atomic_scattering import NEUTRON_ATOMIC_SCATTERING_COEFFS self.atomic_scattering_coeffs = {spec: NEUTRON_ATOMIC_SCATTERING_COEFFS[spec] for spec in species} else:

ml-evs commented 2 years ago

Looks great, thanks @MJCliffe. Probably easier if I or @JordD04 helps add this one to the repo.