v0.9.0 - Functional version
Pre-release
Pre-release
This version was fully functional for all grids, with test_pdf_map_where
and test_pdf_map_wheregex
test functions agreeing with XD for single-atom lattices and all reasonable values of other parameters (in particular, C & D < 1e-5). It also contains a modified makes_cubes.py
file, which in July version of olex2 correctly and immediately calculates PDF maps for all atoms in every crystal structure, warning the user about potential problems with negative PDFs and Kuhs' law violations.
This is a final version of the files as of the end of my three-week project in Regensburg, but will possibly require minor modification before integrating with olex2-stable version.