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?