From NWChem
You are viewing a single post from the thread title above
|
|
|
Gets Around
Threads 2
Posts 82
|
|
| 9:07:06 AM PDT - Fri, Jun 8th 2012 |
|
Andy,
Yes, running g09 here is not an option. But, with the ECCE calculation import feature, that's not as big of a deal as it would seem. We can test parsing out g09 output by doing this. It just means that another site needs to perform the g09 runs and send the output files back. The trick is to make sure the output files correspond to the type of input file that ECCE can setup itself rather than being a more generic g09 output file. That's true for NWChem as well, but even more so for Gaussian because we support a much smaller subset of the code functionality.
That would be really unfortunate if the output format did change significantly. I found this page, http://www.gaussian.com/g_tech/g_ur/a_gdiffs09.htm, but as you might guess, it's more about the new chemistry functionality than low-level file format changes. As you imply, they probably prefer not to provide much/any documentation on that anyway so there is more motivation for people to license their products.
I won't disagree with you that the code registration scripts aren't completely transparent to put it midly. That was one of the many things with ECCE designed once back in the later 1990's and then never revisited. It really is in need of a major design refactoring and would benefit from everything learned on ECCE and a few other software projects here at the lab in the past 15 years or so. The compute host/server registration would benefit from the same as well. Several years ago now I gave a presentation to the NWChem development team on how codes are registered in ECCE. Those slides were turned into a PDF that has been uploaded to our ECCE website. So if you haven't seen those before, they will give you an overview of what is involved and maybe that would help from getting lost once you start diving into the detail of the scripts themselves. The URL for that is http://ecce.pnl.gov/docs/code_reg_slides.pdf. There is also a code registration manual on the website at http://ecce.pnl.gov/docs/2864B-code_reg.pdf. That one however is rather out of date, but may prove useful if not taken too literally.
Gary
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
