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[Jmol-developers] [ jmol-Bugs-1651768 ] v11.1 and v11.0: Gamess reader problem
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From: SourceForge.net <no...@so...> - 2007-02-04 18:42:24
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Bugs item #1651768, was opened at 2007-02-04 16:39 Message generated for change (Comment added) made by nicove You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1651768&group_id=23629 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: File Input/Output Group: None >Status: Open Resolution: None Priority: 5 Private: No Submitted By: Nicolas (nicove) Assigned to: Miguel (migueljmol) Summary: v11.1 and v11.0: Gamess reader problem Initial Comment: (it seems I can't manage to send mails to Jmol-devs list, so I am opening this bug reports) In both v11.0 and v11.1 current versions, I see the following problem in the logs when opening ch3oh_gam.out in Jmol-datafiles/gamess: Error: [..\Jmol-datafiles\gamess\ch3oh_gam.out] Error at line: -20.2633 -11.0858 -1.2785 -0.8770 -0.6109 -0.5713 -0.5171 -0.4186 -0.3594 0.5728 - java.lang.ArrayIndexOutOfBoundsException - 5 org.jmol.adapter.smarter.GamessReader - 265 - readMolecularOrbitals org.jmol.adapter.smarter.GamessReader - 75 - readAtomSetCollection org.jmol.adapter.smarter.Resolver - 66 - resolve org.jmol.adapter.smarter.SmarterJmolAdapter - 63 - openBufferedReader org.jmol.adapter.smarter.SmarterJmolAdapter - 56 - openBufferedReader Nico ---------------------------------------------------------------------- >Comment By: Nicolas (nicove) Date: 2007-02-04 19:42 Message: Logged In: YES user_id=1096197 Originator: YES Hi Bob, ch3oh_gam.out is now working (v11.0 and v11.1), but instead there's a problem with water.out (v11.0 only) Error: [D:\DevTools\Jmol\Jmol-datafiles\gamess\water.out] java.lang.NullPointerException org.jmol.adapter.smarter.GamessReader - 348 - readFrequencies org.jmol.adapter.smarter.GamessReader - 69 - readAtomSetCollection org.jmol.adapter.smarter.Resolver - 70 - resolve org.jmol.adapter.smarter.SmarterJmolAdapter - 67 - openBufferedReader org.jmol.adapter.smarter.SmarterJmolAdapter - 60 - openBufferedReader Nico ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2007-02-04 19:29 Message: Logged In: YES user_id=1082841 Originator: NO this should be fixed for 11.0 and 11.1. There were two issues -- (1) MOs were limited to 5 per line and (2) basis parsing was not expecting uncontracted bases. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1651768&group_id=23629 |