cclib-devel Mailing List for cclib

Hi all,

 That's right, I don't have access to DGauss. Before this discussion I 
dodn't even know it existed, actually! I will look at it, and ask if 
anyone here is using it.

Cheers,
Karol

On Wednesday 29 October 2008, Noel O'Boyle wrote:
> Cher Jerome,
>
> I'm guessing by Karol's silence that he doesn't have access to
> DGauss either. We'll add the code into SVN, but I don't think it'll
> make it into a release unless we can get it to pass some tests.
> Would you be willing to run a series of test jobs?
>
> Regards,
>    Noel
>
> 2008/10/21 Adam Tenderholt <a-t...@st...>:
> > Jerome,
> >
> > Thanks for your contribution. I don't have access to DGauss, so I
> > won't be able to help maintain your parser. Noel, Karol: how bad
> > would it be to have an "unsupported" parser in the release?
> >
> > Adam
> >
> > On Oct 21, 2008, at 6:54 AM, Noel O'Boyle wrote:
> >> Cher Jerome,
> >>
> >> We certainly are interested. However, I just need to check with
> >> the others whether we are able to maintain it. That is, do any
> >> of us have access to this software (I don't)?
> >>
> >> If not, we may be in a strange situation as we will be unable to
> >> fix any bugs, etc. But first, let us check...
> >>
> >> Noel
> >>
> >> 2008/10/20 Jerome Kieffer <jer...@te...>:
> >>> Hello Noel,
> >>>
> >>> Are you interested in a new parser for cclib ?
> >>>
> >>> I need a parser for DGauss software, distributed by Fujitsu
> >>> http://www.cache.fujitsu.com/biomedcache/dgauss/index.shtml
> >>>
> >>> I tested the code both on windows and linux output of DGauss
> >>> and it seems to work. this code is derivated from the
> >>> orcaparser.py in cclib-0.9. You can re-distribute it under
> >>> LGPL.
> >>>
> >>> Cheers
> >>>
> >>> --
> >>> Jérôme KIEFFER
> >>> http://www.terre-adelie.org


-- 
written by Karol Langner
Thu Oct 30 15:05:29 CET 2008

Cher Jerome,

I'm guessing by Karol's silence that he doesn't have access to DGauss
either. We'll add the code into SVN, but I don't think it'll make it
into a release unless we can get it to pass some tests. Would you be
willing to run a series of test jobs?

Regards,
   Noel

2008/10/21 Adam Tenderholt <a-t...@st...>:
> Jerome,
>
> Thanks for your contribution. I don't have access to DGauss, so I won't be
> able to help maintain your parser. Noel, Karol: how bad would it be to have
> an "unsupported" parser in the release?
>
> Adam
>
> On Oct 21, 2008, at 6:54 AM, Noel O'Boyle wrote:
>
>> Cher Jerome,
>>
>> We certainly are interested. However, I just need to check with the
>> others whether we are able to maintain it. That is, do any of us have
>> access to this software (I don't)?
>>
>> If not, we may be in a strange situation as we will be unable to fix
>> any bugs, etc. But first, let us check...
>>
>> Noel
>>
>> 2008/10/20 Jerome Kieffer <jer...@te...>:
>>>
>>> Hello Noel,
>>>
>>> Are you interested in a new parser for cclib ?
>>>
>>> I need a parser for DGauss software, distributed by Fujitsu
>>> http://www.cache.fujitsu.com/biomedcache/dgauss/index.shtml
>>>
>>> I tested the code both on windows and linux output of DGauss and it
>>> seems to work. this code is derivated from the orcaparser.py in
>>> cclib-0.9. You can re-distribute it under LGPL.
>>>
>>> Cheers
>>>
>>> --
>>> Jérôme KIEFFER
>>> http://www.terre-adelie.org
>>>
>>
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>
>

Jerome,

Thanks for your contribution. I don't have access to DGauss, so I  
won't be able to help maintain your parser. Noel, Karol: how bad would  
it be to have an "unsupported" parser in the release?

Adam

On Oct 21, 2008, at 6:54 AM, Noel O'Boyle wrote:

> Cher Jerome,
>
> We certainly are interested. However, I just need to check with the
> others whether we are able to maintain it. That is, do any of us have
> access to this software (I don't)?
>
> If not, we may be in a strange situation as we will be unable to fix
> any bugs, etc. But first, let us check...
>
> Noel
>
> 2008/10/20 Jerome Kieffer <jer...@te...>:
>> Hello Noel,
>>
>> Are you interested in a new parser for cclib ?
>>
>> I need a parser for DGauss software, distributed by Fujitsu
>> http://www.cache.fujitsu.com/biomedcache/dgauss/index.shtml
>>
>> I tested the code both on windows and linux output of DGauss and it
>> seems to work. this code is derivated from the orcaparser.py in
>> cclib-0.9. You can re-distribute it under LGPL.
>>
>> Cheers
>>
>> --
>> Jérôme KIEFFER
>> http://www.terre-adelie.org
>>
>
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's  
> challenge
> Build the coolest Linux based applications with Moblin SDK & win  
> great prizes
> Grand prize is a trip for two to an Open Source event anywhere in  
> the world
> http://moblin-contest.org/redirect.php?banner_id=100&url=/
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel

Cher Jerome,

We certainly are interested. However, I just need to check with the
others whether we are able to maintain it. That is, do any of us have
access to this software (I don't)?

If not, we may be in a strange situation as we will be unable to fix
any bugs, etc. But first, let us check...

Noel

2008/10/20 Jerome Kieffer <jer...@te...>:
> Hello Noel,
>
> Are you interested in a new parser for cclib ?
>
> I need a parser for DGauss software, distributed by Fujitsu
> http://www.cache.fujitsu.com/biomedcache/dgauss/index.shtml
>
> I tested the code both on windows and linux output of DGauss and it
> seems to work. this code is derivated from the orcaparser.py in
> cclib-0.9. You can re-distribute it under LGPL.
>
> Cheers
>
> --
> Jérôme KIEFFER
> http://www.terre-adelie.org
>

---------- Forwarded message ----------
From: Jerome Kieffer <jer...@te...>
Date: 2008/10/20
Subject: New parser for cclib
To: bao...@gm...


Hello Noel,

Are you interested in a new parser for cclib ?

I need a parser for DGauss software, distributed by Fujitsu
http://www.cache.fujitsu.com/biomedcache/dgauss/index.shtml

I tested the code both on windows and linux output of DGauss and it
seems to work. this code is derivated from the orcaparser.py in
cclib-0.9. You can re-distribute it under LGPL.

Cheers

--
Jérôme KIEFFER
http://www.terre-adelie.org

Hmmm...here's the text of an email I sent to a user back in May. It's
basically the same problem and the same solution:

==========
The problem is that GaussSum is confused over the number of atoms: 11
or 8? The correct answer is 8, but there are also 3 translation
vectors. The avoid the error, please replace the line in
gausssianparser.py that says
"assert self.natom == natom"
with
"pass"

If this works, please check all of the data carefully. It is possible
that there will be some other error because I have not looked at a PBC
file before this.
==========

This is just a workaround, but if you could try this out, could you
let me know how it goes. What sort of information do you extract from
PBC calculations in general? I would like to make sure that such
information is extracted correctly before releasing a fix to this.

I've added neoprene.zip to our test suite, so that we will remember to
fix this before the next release.

Noel

2008/9/22 Nuno A. G. Bandeira <nun...@is...>:
> Hi!
>>
>> Regarding PBC, I think it is an easy fix (although I could be wrong).
>> I have a feeling this has been fixed in SVN or that I have a test file
>> somewhere. Just in case, can you send us a small test file (public
>> domain and zipped please) that I can look at...?
>>
>
> I think the problem is the coordinate read out which isn't parsed correctly.
>
> Anyway here's one example from the manual.
>
>
>
> --
> Nuno A. G. Bandeira, AMRSC  Graduate researcher and molecular sculptor
> Inorganic and Theoretical Chemistry Group, Faculty of Science University of
> Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student @ IST,Lisbon
> --
>
>