Make scfvalues available from non-#P Gaussian files

[langner]

(Moved from https://sourceforge.net/p/cclib/feature-requests/5/)

Created: 2009-12-27
Creator: xaverxn

So far, cclib can extract certain information only from gaussian files with additional output activated (#P keyword). As you can see from my last bug report, this is true for the number of steps needed for SCF convergence (but maybe others, too). As this information is available from non-#P logs as well, I'd like to be able to get it from cclib, too. Of course the content of 'scfvalues' can't be extracted. If you don't want to change it's content structure, you could simply create as many empty lists as steps needed, so len(data.scfvalues) gives the right number for #P and non-#P logs.

[ATenderholt]

A user of QMForge also brought this problem to my attention. Specifically, there is a problem with parsing logfiles from #t calculations (NBsUse isn't printed). I'll can take care of creating a file. Is there a preference on whether this should go in the basic test files (cclib) or be a regression file (cclib-data)?

[langner]

I would classify this as a regression, since people should always use the proper input directives if they want sufficiently detailed output. I don't think we should be creating empty lists, just don't provide scfvalues if they are not there.

[langner]

Does this concern only the nmo/mocoeffs pair, or something else? How about scftargets/scfvalues?

[ATenderholt]

I've looked at regression/Gaussian/Gaussian09/dvb_sp_terse.log, and I can't find any SCF convergence info in agreement with xaverxn's feature request.

As was suggested, the best we could do is parse the number of SCF cycles needed, and create a list of empty lists. I think that is an ugly hack so I propose we close this issue and mark it as wontfix.

Thoughts?

[langner]

No, let's not create empty lists! The number of iterations is probably the least interesting piece of infromation about SCF convergence. If it becomes interesting in the future, we will create a dedicated attribute.

Since there are no other specific issues at hand and the regression parses, I am closing.