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
Hello,
Specifically, the error message is:
To reproduce this error: with a workflow described in the manual and tested on the
mescaline.wfxfile (in wffiles):It looks like the command still needs the specification of directions, even though it does not use them.
For example:
seems to work fine, but IMO it is confusing