cclib-devel

[cclib-devel] jaguar files

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

I was thinking back to when I parsed Jaguar files for PyMOlyze, and I  
remembered that there are cases when the number of alpha MOs is  
different than beta MOs because it's possible to specify how many  
virtual orbitals to print (ipvert, i think). I don't remember which  
is the larger one, but it could mean that one of the mocoefficient  
matrices have entries of zereos. If this isn't a big deal (I can't  
think of a reason), then we're ok. Otherwise, we might have to switch  
to a list of Numeric arrays.

Adam
  

[cclib-devel] jaguar files

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

So I started looking at parsing Jaguar files today. None of the files  
I've looked at have any mocoeffs! Unless they are identified  
differently than what I'm used to---PyMOlyze looks for a line like  
"Occupied + virtual Orbitals- final wvfn". Noel, do you still have  
access to Jaguar? If not, I'll have to pester my labmate to run a few  
calcs for us and explain the parameters she uses.

Adam

Re: [cclib-devel] jaguar files

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

> Am currently at conference (just presented cclib), so will just  
> give a brief answer. No mocoeffs! Yikes! Are you sure? I'm pretty  
> sure I tried to get the mocoeffs printed out.

I'm pretty sure there aren't mocoeffs. If there are, it's not labeled  
the same was as jaguar files I have.

How'd the poster on cclib go over?

> Do I still have access to Jaguar?? Hmmm...not officially; will  
> probably need to co-opt someone to help. Otherwise, I can certainyl  
> create the appropriate input file as the manual is on the web. Can  
> you wait until next week when I'll have a chance to look at what we  
> have?

It can wait until next week, and I still do have (indirect) access to  
Jaguar 6.0.

Adam

Re: [cclib-devel] jaguar files

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

Regarding Jaguar mocoeffs, you're right of course, there are no mocoeffs in
the output file. I think this is a modification of an input file that a
colleague prepared...I see that the mocoeffs are actually in the input file!

I think I should be firm with myself and say that my direct Jaguar access is
over. I hope you will be able to run some jobs. Otherwise, I can ask a
colleague to run them.

Regards,
   Noel

On 28/09/06, Adam Tenderholt <a-t...@st...> wrote:
>
> > Am currently at conference (just presented cclib), so will just
> > give a brief answer. No mocoeffs! Yikes! Are you sure? I'm pretty
> > sure I tried to get the mocoeffs printed out.
>
> I'm pretty sure there aren't mocoeffs. If there are, it's not labeled
> the same was as jaguar files I have.
>
> How'd the poster on cclib go over?
>
> > Do I still have access to Jaguar?? Hmmm...not officially; will
> > probably need to co-opt someone to help. Otherwise, I can certainyl
> > create the appropriate input file as the manual is on the web. Can
> > you wait until next week when I'll have a chance to look at what we
> > have?
>
> It can wait until next week, and I still do have (indirect) access to
> Jaguar 6.0.
>
> Adam
>
>

Re: [cclib-devel] jaguar files

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

I also don't have direct access to Jaguar, but one of my labmates  
should be able to run a few jobs if I pressure her. I believe she's  
running Jaguar 6.0 though.

Adam

On Oct 5, 2006, at 7:39 AM, Noel O'Boyle wrote:

> Regarding Jaguar mocoeffs, you're right of course, there are no  
> mocoeffs in the output file. I think this is a modification of an  
> input file that a colleague prepared...I see that the mocoeffs are  
> actually in the input file!
>
> I think I should be firm with myself and say that my direct Jaguar  
> access is over. I hope you will be able to run some jobs.  
> Otherwise, I can ask a colleague to run them.
>
> Regards,
>    Noel
>
> On 28/09/06, Adam Tenderholt <a-t...@st...> wrote: >  
> Am currently at conference (just presented cclib), so will just
> > give a brief answer. No mocoeffs! Yikes! Are you sure? I'm pretty
> > sure I tried to get the mocoeffs printed out.
>
> I'm pretty sure there aren't mocoeffs. If there are, it's not labeled
> the same was as jaguar files I have.
>
> How'd the poster on cclib go over?
>
> > Do I still have access to Jaguar?? Hmmm...not officially; will
> > probably need to co-opt someone to help. Otherwise, I can certainyl
> > create the appropriate input file as the manual is on the web. Can
> > you wait until next week when I'll have a chance to look at what we
> > have?
>
> It can wait until next week, and I still do have (indirect) access to
> Jaguar 6.0.
>
> Adam
>
>
> ---------------------------------------------------------------------- 
> ---
> Take Surveys. Earn Cash. Influence the Future of IT
> Join SourceForge.net's Techsay panel and you'll get the chance to  
> share your
> opinions on IT & business topics through brief surveys -- and earn  
> cash
> http://www.techsay.com/default.php? 
> page=join.php&p=sourceforge&CID=DEVDEV________________________________ 
> _______________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel

Re: [cclib-devel] jaguar files

[Noel O'B. <no...@ca...>]

I'm onto this - users of Jaguar will need to specify ipvirt = whatever,
or we cannot guarantee any sensible results. This is one of the reasons
I need to rerun my Jaguar calcs.

On Thu, 2006-05-11 at 18:24 -0700, Adam Tenderholt wrote:
> I was thinking back to when I parsed Jaguar files for PyMOlyze, and I  
> remembered that there are cases when the number of alpha MOs is  
> different than beta MOs because it's possible to specify how many  
> virtual orbitals to print (ipvert, i think). I don't remember which  
> is the larger one, but it could mean that one of the mocoefficient  
> matrices have entries of zereos. If this isn't a big deal (I can't  
> think of a reason), then we're ok. Otherwise, we might have to switch  
> to a list of Numeric arrays.
> 
> Adam
>   
> 
> 
> -------------------------------------------------------
> Using Tomcat but need to do more? Need to support web services, security?
> Get stuff done quickly with pre-integrated technology to make your job easier
> Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
> http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel