Closed alexcraven closed 5 months ago
Quick question. How did you create the jobfile? From the GUI?
For edited data multiple basis set files are defined as cell anyway so that should work.
Yes, from the GUI.
I just tried the same procedure but with MEGA-edited data (so, interactive jobfile generator, sequence type MEGA)... "basis set file" only lets me add one BASIS file at a time, but "basis set folder" behaves correctly (I guess this is later expanded to a cell)
Describe the bug
osp_fitInitialise
variously mixes char and cell array data types forMRSCont.opts.fit.basisSetFile
, causing it to fail when using a basis set is supplied in .BASIS format:To Reproduce Steps to reproduce the behavior:
Possible workaround
Convert MRSCont.opts.fit.basisSetFile to a cell array around line 340 of osp_fitInitialise
The situation probably gets more complicated if using LCM BASIS-format basis sets for edited data (where multiple basis sets would be expected).