Re: [cclib-devel] Update

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

On Thu, 2006-05-04 at 10:23 -0700, Adam Tenderholt wrote:
> > I still need to look at the ADF SCF criteria...but I will.
> 
> I already added code for ADF. Hopefully you'll agree that it does  
> what we need it to do. I updated the wiki to reflect what's implemented.

Yes - I saw that.

> > I'm going to take a lesson in Jaguar either tomorrow or early next  
> > week,
> > as I need to tweak the settings on the test files. E.g. the geometry
> > optimisation converged immediately (given the G03 output coordinates),
> > so I don't have any information on the output of a geoopt. Also, I  
> > found
> > that virtual orbitals aren't printed unless a particular keyword is
> > given. And I need to figure out how to print the overlap matrix. So,
> > lots to be done there - but the test files need to be created first.
> 
> Ok. You're using Jaguar 4.2, right? 
Yes, indeed.
>  I think someone in my lab uses  
> Jaguar 5, so we should probably get some of those files because I  
> believe the output is different between the two versions...but I may  
> be wrong.
Sounds good.

> > We also need to start adding unittests for some of the other
> > calculations, e.g. the unrestricted calculation.
> 
> Yeah. I'm not as familiar with the unittest framework, but I suppose  
> I can learn. ;o)

Come on, I think you know more than you're saying - I saw that addition
for ADF scfvalues. ;-)

Which reminds me - do you think it's necessary for the entire diff to be
sent to the cclib-svn list. Other projects just use the log message. The
problem is that sometimes the file is too big, and so (as admin of the
list) I just reject it, rather than having the upload log files emailed
to the list. As a result, we miss a few log messages. I guess I don't
mind either way, but what do you think?

> > I'm thinking of making a TODO page on the wiki, which will focus us a
> > bit more on what we need to do before we make a release. How do you  
> > feel
> > things are going? Obviously, it's taking longer that we hoped at  
> > first,
> > but I think we don't really have any technical difficulties left -  
> > it's
> > just a question of ironing out bugs and the unittests should do a
> > reasonable job at that.
> 
> I think a TODO is a great idea.

OK, I'll make it so.

>  I feel like things are going a bit  
> slower than we anticipated, but what project doesn't have that  
> problem. From the way the table on the wiki looks, it appears we are  
> making some progress.

We definitely are.

> > In fact, I'm also thinking about making a preliminary release as  
> > soon as
> > possible - to get all the release stuff working (e.g. uploading to  
> > PyPi
> > and Sourceforge). Also, we can start incorporating cclib into our own
> > projects.
> 
> I think we should make a release fairly soon. I'd be completely happy  
> with an initial release if it just parsed aonames/fonames, mocoeffs,  
> and aooverlap/fooverlap since that's all I need to incorporate it  
> into PyMOlyze.

Yes - let's make that the target. Obviously, I want to continue cclib
devel to have a few more things, but these items are still the core
information. And we can advertise cclib a bit more on the web.

> > I'm very annoyed with Google as it still does not pick up the wiki.  
> > This
> > seems to be a permanent problem although I've tried to do some magic
> > with Google Sitemaps and a php file (off the web) that generates a
> > sitemap for MediaWiki. I think I will contact Geoff at OpenBabel as  
> > they
> > also use a wiki but they don't have this problem.
> 
> I have no idea in this area. I remember it took a while for Google to  
> pick up my other projects. I think it wasn't until after you had  
> linked to it from linux4chemistry. I dunno for sure tho.

Thing is, I've already a link to cclib.sourceforge.net from GaussSum and
it hasn't helped that much.

> Adam
> 
> 
> 
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