Refining ADP in diffpy.pdffit2 Instead of diffpy.srfit

41 views
Skip to first unread message

Farman H.Sayem

unread,
Feb 23, 2025, 2:59:58 PMFeb 23
to diffpy-users

Hi everyone,

I’m working on constraining atomic displacement parameters (ADP) to fit simulated data and I used diffpy.srfit and diffpy.srreal before, specifically diffpy.srfit.fitbase (FitContribution, FitRecipe). However, diffpy.srreal is only compatible with Python 3.7, whereas my work environment is based on Python 3.10/3.12 with diffpy.pdffit2 for one-phase and two-phase mixtures.

Since PDFGUI is built on the diffpy.pdffit2 engine, I assume it should be possible to refine ADP using diffpy.pdffit2. However, I haven't been able to find any examples in the pdffit2 documentation that demonstrate this. I’m also really excited about the new launch of PDFGUI and learning more about the calculator engine. I’ll be testing it tomorrow!

Has anyone successfully refined ADP using diffpy.pdffit2?

Reply all
Reply to author
Forward
0 new messages