[cclib-devel] Fwd: problems with cclib in gaussum

[Adam T. <a-t...@st...>]

Begin forwarded message:

> From: Manuel Melle Franco <man...@gm...>
> Date: February 2, 2009 10:34:11 AM PST
> To: ate...@us...
> Subject: problems with cclib in gaussum
>
> Dear Dr. Tenderholt,
>
> I found what is seems a bug in the parser of gaussian in cclib in  
> order to read
> symmetry of vibrations.
>
> I changed some of the code so that it would work.
> I am sending you also the file that gave me trouble.
>
>
> ~ line 450 in the gaussian parser:
>
>                # Lines with symmetries and symm. indices begin with  
> whitespace.
>                 if line[1:15].strip() == "" and not  
> line[21].isdigit():
>
> However some modes have also a number in character 22 and then they  
> would not be proberly identified, so I changed it to
>
>                 if line[1:15].strip() == "" and (line[20].isalpha()  
> or line[21].isalpha() or line[22].isalpha()) :
>
> Now it works fine for me.
>
>
> best regards and thanks for your library!
>
>
> Manuel
>
>
>
> ____________________________________________________________
>
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> asked
> him how he could so freely contradict this week what he had said just
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> better.
>
> ____________________________________________________________
>
> Manuel Melle-Franco,
> Investigador Auxiliar do Requimte
> Chemistry Department
> Faculty of Sciences
> University of Porto
> Rua do Campo Alegre,687
> 4169-007 Porto
> Portugal.
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>
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>
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> that uses it.
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