[XtalOpt-devel] Xtalopt considers OK runs "failures"

[David Lonie]

On Wed, May 1, 2013 at 8:05 PM, Ronald Cohen <rcohen at carnegiescience.edu> wrote:
> =============================
> O interestingly if I just run obabel it work fine with no errors, but when I run avogadro it gives the error below. What does that suggest? Thanks! Ron
>
> *** Open Babel Error  in SMARTSError
>   SMARTS Error:
> [#6+:1](~N:2)(~N:3)*

This actually baffles me. SMARTS is a line format used for compact
representation and querying of molecular topology, and I have no idea
why a quantum crystallographic format would be producing a SMARTS
error.

It's probably just something thrown out during OpenBabel's
initialization that can be safely ignored. Check that the meaningful
quantities (coordinates, energy, lattice, etc) are correct for a few
of these structures and if they are, you can disregard this error
message.

Dave