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

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

Thanks Manuel,

It's fixed in r838 and will be included in the next release. Let us
know if you find any other bugs.

- Noel

2009/2/3 Adam Tenderholt <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>
>>>
>>>
>>
>
>
>
>
>
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