[cclib-devel] [ cclib-Bugs-2908926 ] I never get the attribute 'scfvalues'

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Bugs item #2908926, was opened at 2009-12-04 08:56
Message generated for change (Comment added) made by langner
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Category: Parsers
Group: None
>Status: Closed
>Resolution: Invalid
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'



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>Comment By: Karol Langner (langner)
Date: 2012-11-05 13:38

Message:
I guest this can be closed. I added a note about the #P needed for Gaussian
on the wiki.

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Comment By: xaverxn (xaverxn)
Date: 2009-12-10 06:35

Message:
Sure. I meant using cclib fo parsing (which does not give me back single
lines).

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Comment By: Noel O'Boyle (baoilleach)
Date: 2009-12-10 04:03

Message:
line.split()[-2] will give you '34'.

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Comment By: xaverxn (xaverxn)
Date: 2009-12-10 03:58

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.

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Comment By: Noel O'Boyle (baoilleach)
Date: 2009-12-10 03:10

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.

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