Bugs item #3033154, was opened at 2010-07-22 10:21 Message generated for change (Comment added) made by ghutchis You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3033154&group_id=165310
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Commands / Extensions Group: v 1.0.2 >Status: Closed >Resolution: Fixed Priority: 8 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Marcus D. Hanwell (cryosuk) Summary: crash when creating surfaces Initial Comment: OS: Windows xp I opened an output file of Qchem, using B3LYP-6-31++G*. When trying to create surfaces under the menu "extensions", the program crashes. It happens to another output file generated using higher level calculation B3LYP 6-311++G*. But when I tried on an output file calculated using B3LYP-3-21G, I have no problem creating surfaces ---------------------------------------------------------------------- >Comment By: Geoff Hutchison (ghutchis) Date: 2012-06-14 19:17 Message: I can confirm this is completely solved in master. Closing this. ---------------------------------------------------------------------- Comment By: Marcus D. Hanwell (cryosuk) Date: 2011-04-08 13:17 Message: I do not get a crash with the latest 1.0 branch when calculating MOs using the attached fchk file. ---------------------------------------------------------------------- Comment By: Geoff Hutchison (ghutchis) Date: 2011-04-08 13:05 Message: I added a file from Gaussian using higher-order basis functions for debugging and testing. ---------------------------------------------------------------------- Comment By: Geoff Hutchison (ghutchis) Date: 2011-04-07 08:19 Message: This should get fixed for 1.0.2, at least with a warning. ---------------------------------------------------------------------- Comment By: Marcus D. Hanwell (cryosuk) Date: 2011-01-30 08:12 Message: This is something that still needs attention, we should perhaps just refuse to attempt to create a surface when it contains orbital types we do not support. At the very least, we should throw up a warning dialog stating that the results may be incorrect. ---------------------------------------------------------------------- Comment By: Geoff Hutchison (ghutchis) Date: 2011-01-22 19:12 Message: Can you send us the output file and FChk? ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3033154&group_id=165310 ------------------------------------------------------------------------------ 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
