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[Avogadro-devel] [ avogadro-Bugs-3033154 ] crash when creating surfaces
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From: SourceForge.net <no...@so...> - 2012-06-15 02:17:12
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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 |