[cclib-devel] [ cclib-Feature Requests-2921890 ] Make scfvalues available from non-#P Gaussian files

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Feature Requests item #2921890, was opened at 2009-12-27 17:07
Message generated for change (Tracker Item Submitted) made by xaverxn
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Category: None
Group: None
Status: Open
Priority: 5
Private: No
Submitted By: xaverxn (xaverxn)
Assigned to: Nobody/Anonymous (nobody)
Summary: Make scfvalues available from non-#P Gaussian files

Initial Comment:
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.

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You can respond by visiting: 
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