S , 2012-06-09 15:26 +0300, My Th rakstīja: > Attached is a patch which stops loading and displaying MOs if there are > more eigenvectors than expected from basis (if there is not given basis > for each atom in the system). With this it aborts MO loading and > displays just the structures from optimization run. I'm not sure if the > checks are put in quite the right places, someone more familiar with the > code could comment on that.
Interestingly emerge happily compiled it for live version of avogadro even tough MOs is passed as const reference and I was calling MOs.clear(). Maybe because I'm emerging with -O3 ... Building manually it complained about it. Reinis ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
