DOI or citation about dans_diffraction HOT 5 CLOSED

Hi AndreEbel,

Thanks very much for your message, it's great to hear my software has been useful! May I ask what parts you have used and what you were working on? I

I'm currently in the process of creating a published version that will have a DOI you can use. I'm still waiting to hear back from my employer about which open source licence to use, but I'll try and expedite the process and try to get you something next week (or possibly the week after).

Best wishes,

Dan

from dans_diffraction.

Thanks for the early answer !

I used the very basic functionnalities of your package for indexing diffractograms obtained at different temperatures (HT-XRD). I was looking for a python tool in order to do all my data processing and plotting in jupyter then I found your package and here we are !

After creating a Crystal object using .cif file, I use Cell.all_hkl, Scatter.intensity and Cell.tth to compute hkl, intensities and diffraction angles for different energies modifying Scatter._energy_kev property.
Then I compare them with experimental diffractograms obtained.
I also play with the cell parameter Cell.latt to take into account the effect of temperature on the lattice parameter.

So far it works well for this basic use.

Good to hear this process of publication is moving forward !
Let us know when this will be completed so that we could properly cite your work.

André

from dans_diffraction.

Hi Dan,

Anything new about this ?

André

from dans_diffraction.

Hi André,

Apologies for the delay in reply, it took me a bit longer than anticipated to sort out the licencing, but all sorted now and fully open source.

There is now a DOI you can use to cite the software: https://doi.org/10.5281/zenodo.3859501

Best of luck with your publication, and do let me know if you have any problems.

Best wishes,

Dan

from dans_diffraction.

from dans_diffraction.