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[cclib-devel] [ cclib-Bugs-2908926 ] I never get the attribute 'scfvalues'
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From: SourceForge.net <no...@so...> - 2009-12-10 11:58:32
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Bugs item #2908926, was opened at 2009-12-04 17:56 Message generated for change (Comment added) made by xaverxn You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2908926&group_id=161285 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: Parsers Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: xaverxn (xaverxn) Assigned to: Nobody/Anonymous (nobody) Summary: I never get the attribute 'scfvalues' Initial Comment: Hi, I'm not sure if I'm doing anything wrong here, so forgive my if this is not a bug. Using current trunk (rev. 826) or stable, I can't seem to get the attribute 'scfvalues' when parsing any of my gaussian log files ("AttributeError: 'ccData' object has no attribute 'scfvalues'"). Please try it with the file attached to my last bug report (Title "Assertion error trying ...", file g03_test_complete.log.tar.bz2). Attached find the python console output. Regards, Xaver >>> myfile=cclib.parser.ccopen('testfiles/g03_test_complete.log') >>> data = myfile.parse() [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute charge: -2 [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute mult: 5 [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute atomnos[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute natom: 31 [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute gbasis[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute nbasis: 286 [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute nmo: 286 [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute scfenergies[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute moenergies[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute homos[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute grads[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute geovalues[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute geotargets[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute atomcoords[] [Gaussian testfiles/g03_test_complete.log INFO] Creating attribute coreelectrons[] >>> data.scfenergies array([-55160.82711683, -55160.82713724, -55160.82713724]) >>> data.scfvalues Traceback (most recent call last): File "<stdin>", line 1, in <module> AttributeError: 'ccData' object has no attribute 'scfvalues' ---------------------------------------------------------------------- >Comment By: xaverxn (xaverxn) Date: 2009-12-10 12:58 Message: Yes, I guessed sth like this. So there is no way to extract the '34' out of the line SCF Done: E(UB+HF-LYP) = -2027.12313726 a.u. after 34 cycles ? In my understanding, that should be the same as (or a part of what) you would extract from #P log files. ---------------------------------------------------------------------- Comment By: Noel O'Boyle (baoilleach) Date: 2009-12-10 12:10 Message: Presumably your files don't contain this data (compare with dvb_gopt.out in the distribution). You need to use #P if you want scf convergence information to be included. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2908926&group_id=161285 |
