pwtools
pwtools copied to clipboard
`test/utils/rpdf_ref.py` uses old `rpdf` API
The line
crys.rpdf(coords, rmax=5.0, cell=cell, ...)
uses and older API that is no longer supported. It needs to be converted to using a Structure
as input, where we build the latter using coords
, cell
and symbols
.
This is not critical since the generated data is part of the repo in test/files/rpdf/
, just has to be fixed if new data is to be generated.