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

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

Test file to be distributed with cclib.


Begin forwarded message:

> From: Manuel Melle Franco <man...@gm...>
> Date: February 3, 2009 5:07:01 AM PST
> To: Adam Tenderholt <a-t...@st...>
> Subject: Re: problems with cclib in gaussum
>
> Hi,
>
> I made something with anthracene which runs in 3 minutes in my box
> and should have the same problem that the file I've sent you.
> I renamed the gaussian input file .gi since gmail would not allow me  
> to
> send .com files, funny!
>
> regards
>
> Manuel
>
> ____________________________________________________________
>
> Mohandas K. Gandhi often changed his mind publicly.  An aide once  
> asked
> him how he could so freely contradict this week what he had said just
> last week.  The great man replied that it was because this week he  
> knew
> 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.
> Portuguese mobile : 00351-918817917
> Portuguese work    : 00351-220402526
> Spanish mobile:     : 0034-651754516
> Italian mobile:        : 0039-3283647205
>
> ---------------------------------------------------------
>
> A mind all logic is like a knife all blade. It makes the hand bleed  
> that uses it.
> Rabindranath Tagore
>
> ---------------------------------------------------------
>
>
> On Mon, Feb 2, 2009 at 10:16 PM, Adam Tenderholt <a-t...@st... 
> > wrote:
> Yes, an input file would be great as well. Thank you!
>
>
>
> On Feb 2, 2009, at 2:13 PM, Manuel Melle Franco wrote:
>
> I prefer to modify it and send you another smaller one that gives  
> the same error, this is nothing special but still part of my  
> research, do you want an input too?
>
> regards
>
> Manu
> ____________________________________________________________
>
> Mohandas K. Gandhi often changed his mind publicly.  An aide once  
> asked
> him how he could so freely contradict this week what he had said just
> last week.  The great man replied that it was because this week he  
> knew
> 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.
> Portuguese mobile : 00351-918817917
> Portuguese work    : 00351-220402526
> Spanish mobile:     : 0034-651754516
> Italian mobile:        : 0039-3283647205
>
> ---------------------------------------------------------
>
> A mind all logic is like a knife all blade. It makes the hand bleed  
> that uses it.
> Rabindranath Tagore
>
> ---------------------------------------------------------
>
>
> On Mon, Feb 2, 2009 at 10:08 PM, Adam Tenderholt <a-t...@st... 
> > wrote:
> Hi Manuel,
>
> Thank you for submitting your test file and proposed changes. You  
> don't have a problem with us adding that test file to our regression  
> library, and thus, into the public domain?
>
> Adam
>
>
>
> On Feb 2, 2009, at 10:34 AM, Manuel Melle Franco wrote:
>
> 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
>
>
>
> ____________________________________________________________
>
> Mohandas K. Gandhi often changed his mind publicly.  An aide once  
> asked
> him how he could so freely contradict this week what he had said just
> last week.  The great man replied that it was because this week he  
> knew
> 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.
> Portuguese mobile : 00351-918817917
> Portuguese work    : 00351-220402526
> Spanish mobile:     : 0034-651754516
> Italian mobile:        : 0039-3283647205
>
> ---------------------------------------------------------
>
> A mind all logic is like a knife all blade. It makes the hand bleed  
> that uses it.
> Rabindranath Tagore
>
> ---------------------------------------------------------
> <test.log>
>
>
>
>