Error when using dtkpropcpsoniso with --use-cube

[gosiao]

Hello,

Specifically, the error message is:

Error: You need to specify the direction atom(s)!
   Or use a cube to build the gridmesh...
helperspropcpsoniso.cpp, fnc: GetCenterIndexAndVectors, line: 104

To reproduce this error: with a workflow described in the manual and tested on the mescaline.wfx file (in wffiles):

dtkcube  mescaline.wfx -S 80  -p d
dtkpropcpsoniso mescaline.wfx -P -k --use-cube mescalineRho.cub

It looks like the command still needs the specification of directions, even though it does not use them.

For example:

dtkpropcpsoniso mescaline.wfx -P -k --use-cube mescalineRho.cub -P -k -c 13 -l 11

seems to work fine, but IMO it is confusing