Re: [cclib-devel] cclib support for NWChem

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

OK, Jeff, the NWChem parser is ready to rock.

The work flow is something like:
(1) Add some code to the nwchemparser.py
(2) Run "python setup.py install"
(3) Run "python testSP.py NWChem" (or just "python testSP.py")
(4) "svn commit"

Keep repeating until all the tests pass. :-) The SP is for single
point. These are the only test files that are currently uploaded.

Noel

On 17/04/2008, Noel O'Boyle <bao...@gm...> wrote:
> OK - welcome to cclib! I'll start sorting out the parser...
>
>
>  Noel
>
>
>  On 15/04/2008, Jeff Hammond <jef...@gm...> wrote:
>  > Noel,
>  >
>  >  This is my sourceforge account: jeff_science.
>  >
>  >  Thanks for all your help at the ACS.  I'll let you know when I make
>  >  some progress.
>  >
>  >  Best,
>  >
>  >
>  >  On Tue, Apr 15, 2008 at 10:18 AM, Noel O'Boyle <bao...@gm...> wrote:
>  >  > I met with Jeff at the ACS and we had a good discussion. I took him
>  >  >  through the basics of parsing, and we discussed what exactly he wants
>  >  >  to get from cclib. One of the things he is keen on, is to be able to
>  >  >  handle jobs consisting of multiple runs.
>  >  >
>  >  >  First of all, we need to get you up and running as a developer. You'll
>  >  >  have to create a sourceforge (SF) account, and send us your username.
>  >  >  Next we need to get a working parser set up with failing tests. Karol
>  >  >  has started this. I'll get it set up to fail some tests. We also need
>  >  >  several test files to get started - we've a list of the files we need
>  >  >  on the wiki (I will update this in the next few minutes):
>  >  >  http://cclib.sourceforge.net/wiki/index.php?title=Tests
>  >  >
>  >  >  That should be enough to get you going, right?
>  >  >
>  >  >  Noel
>  >  >
>  >
>  >
>  >
>  >
>  > --
>  >  Jeff Hammond
>  >  The University of Chicago
>  >
>