pull data from periodictable project

[tacaswell]

http://www.reflectometry.org/danse/elements.html

https://pypi.python.org/pypi/periodictable

This seems to have:

• natural crystal structures
• density
• constants
• stable ions
• covalent radius
• Cromer-Mann (which interestingly in copyright Columbia via @pavoljuhas and @sbillinge)
• magnetic form-factor
• mass / abundance for isotopes
• neutron scattering factors
• xray-scattering factors from Henke et al

[pavoljuhas]

There is a conda recipe for periodictable at
https://github.com/diffpy/conda-recipes/tree/master/periodictable
Any option to just use it as a dependency?

[sbillinge]

is it still be supported/extended by the reflectometry group?

Before pulling in we may want to discuss with them if they think it is a
good idea and if scikit-beam is the best "ultimate resting place (URP)" for
such an important community resource.

If scikit-beam becomes what we hope it becomes (like scipy say) it just
might be.

S

On Fri, Apr 8, 2016 at 1:13 AM, Pavol Juhas [email protected]
wrote:

There is a conda recipe for periodictable at
https://github.com/diffpy/conda-recipes/tree/master/periodictable
Any option to just use it as a dependency?

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#6 (comment)

Prof. Simon Billinge
Applied Physics & Applied Mathematics
Columbia University
500 West 120th Street
Room 200 Mudd, MC 4701
New York, NY 10027
Tel: (212)-854-2918 (o) 851-7428 (lab)

Condensed Matter Physics and Materials Science Dept.
Brookhaven National Laboratory
P.O. Box 5000
Upton, NY 11973-5000
(631)-344-5661

email: sb2896 at columbia dot edu
home: http:// http://nirt.pa.msu.edu/bgsite.apam.columbia.edu/

[newville]

Yes, those look very useful. XrayDB does have a few of the X-ray versions of these resources already:

• The Waasmaier and Kirfel data for f0(q) should replace Cromer-Mann, I believe, but having both is OK too.
• The Elam et al and Chantler tables have X-ray attenuation and scattering cross-sections that should be better than Henke et al (which do not go above 30 keV). The EADL / EPDL data also contains similar data. But, similarly, including the Henke data is OK with me.

Anyway, I'm +1 on adding any data resources and seeing what gets used. I wouldn't want to insist this is the only place this data is, but putting it all it one place with a uniform-ish would be a big step forward. If it includes neutron data, perhaps the name "xraydb" is too limiting?

FWIW, there might also be interesting code and resources for sckit-beam from the http://pythonhosted.org//xrt/ project. This has a lot of ray-tracing like functionality, but also includes X-ray source calculations and dynamical diffraction capabilities.