From: Adam T. <a-t...@st...> - 2007-02-05 18:08:13
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Minor problem with Rev. 509 and ADF files: >>> from cclib.parser import ccopen >>> from cclib.progress import TextProgress >>> progress = TextProgress() >>> import logging >>> parser = ccopen("dvb_sp.adfout", progress, logging.ERROR) >>> parser.parse() [=========-] 97% Unsupported informationTraceback (most recent call last): File "<stdin>", line 1, in ? File "/Library/Frameworks/Python.framework/Versions/2.4/lib/ python2.4/site-packages/cclib/parser/logfileparser.py", line 223, in parse self.progress.update(nstep, "Done") NameError: global name 'nstep' is not defined I haven't checked if it affects other calculation files yet. Just noticed it when I was using PyMOlyze this morning on an ADF file... ;o) Adam On Feb 4, 2007, at 3:25 AM, Karol Langner wrote: > On Sunday 04 of February 2007 00:24, Adam Tenderholt wrote: >> Hi Karol, >> >> I found a couple of problems: >> >> 1) Gaussian object has no attribute optfinished (line 77 in _extract) >> when I run PyMOlyze (and ccget) on trunk/data/Gaussian/Gaussian03/ >> Mo4OSibdt2-opt.log.bz2. > > That's strange, I don't get that error: > >>>> import cclib >>>> cclib.parser.gaussianparser.__revision__ > '$Revision: 509 $' >>>> g = cclib.parser.ccopen("Mo4OSibdt2-opt.log.bz2") >>>> g.parse() > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute atomcoords[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute atomnos[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute natom: 62 > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute gbasis[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute nbasis: 581 > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute nmo: 581 > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute scftargets[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute scfvalues[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute > scfenergies[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute mosyms[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute homos[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute moenergies[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute aonames[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute mocoeffs[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute geovalues[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute geotargets[] > [Gaussian Mo4OSibdt2-opt.log.bz2 INFO] Creating attribute > coreelectrons[] > > Everything looks fine here. Are you sure you're using revision 509 > of the > Gaussian parser? The attribute optfinished is set to False at the > beginning. > Using ccget with the file also works for me, and all the regression > tests > finish fine. > >> 2) nstep isn't defined when I try to open trunk/data/Gaussian/ >> basicGaussian03/dvb_gopt.out with PyMOlyze. Presumably, this isn't >> seen in ccget because it doesn't use a progress class. This appears >> to be a problem with a lot of the other dvb_gopt/sp files from ADF >> and GAMESS calcs. > >> This is after completely removing cclib from python's site-packages >> (remove all traces of trunk) and reinstalling cclib from revision 508 >> of your new branch. There's also a bunch of errors that I don't >> recall seeing from trunk/test/regression.py. > > That's what I get for not reading mails to the end :) Could you try > out > revision 509 from the branch? That's when I added minor fixes for > these > attributes > > Karol > > -- > written by Karol Langner > Sun Feb 4 12:14:55 CET 2007 > > ---------------------------------------------------------------------- > --- > Using Tomcat but need to do more? Need to support web services, > security? > Get stuff done quickly with pre-integrated technology to make your > job easier. > Download IBM WebSphere Application Server v.1.0.1 based on Apache > Geronimo > http://sel.as-us.falkag.net/sel? > cmd=lnk&kid=120709&bid=263057&dat=121642 > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel |