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Re: [cclib-devel] g03 problem

[Noel O'B. <bao...@gm...>]

Can you zip up the problematic log file and send it to us? Note we
require a public domain log file though. If you send us one, can you
confirm that you are happy to place it in the public domain?

- Noel

On 10 May 2011 20:59, Pavel Solntsev <pav...@gm...> wrote:
> The latest  version of cclib (svn).
> Gaussian 09 Single point output file works just fine, but same file from
> g03 doesn't.
> I console i see
> Traceback (most recent call last):
>   File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py",
> line 250, in fileOpen
>     self.open(str(filename))
>   File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py",
> line 150, in open
>     data = parser.parse()
>   File
> "/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
> line 221, in parse
>     self.extract(inputfile, line)
>   File
> "/usr/local/lib/python2.7/dist-packages/cclib/parser/gaussianparser.py",
> line 933, in extract
>     temp.append(float(part[j:j+10]))
> ValueError: could not convert string to float: (B2)--O
>
> If i change "(B2)--O" to  "O" the it works too.
> Unfortunately, molecule very big, so i can't do this for all orbitals :).
>
> Best wishes,
>
> PS.
>
> --
> Pavlo V. Solntsev
> pavlo.solntsev at gmail.com
>
>
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[cclib-devel] g03 problem

[Pavel S. <pav...@gm...>]

The latest  version of cclib (svn).
Gaussian 09 Single point output file works just fine, but same file from 
g03 doesn't.
I console i see
Traceback (most recent call last):
   File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", 
line 250, in fileOpen
     self.open(str(filename))
   File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", 
line 150, in open
     data = parser.parse()
   File 
"/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py", 
line 221, in parse
     self.extract(inputfile, line)
   File 
"/usr/local/lib/python2.7/dist-packages/cclib/parser/gaussianparser.py", 
line 933, in extract
     temp.append(float(part[j:j+10]))
ValueError: could not convert string to float: (B2)--O

If i change "(B2)--O" to  "O" the it works too.
Unfortunately, molecule very big, so i can't do this for all orbitals :).

Best wishes,

PS.

-- 
Pavlo V. Solntsev
pavlo.solntsev at gmail.com