[cclib-devel] [ cclib-Bugs-1775665 ] empty mosyms

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Bugs item #1775665, was opened at 2007-08-16 17:57
Message generated for change (Settings changed) made by langner
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>Category: Parsers
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Adam Tenderholt (atenderholt)
Assigned to: Nobody/Anonymous (nobody)
Summary: empty mosyms

Initial Comment:
I have a calculation that doesn't have mosyms parsed at all. I believe it is because I used SCF=QC and it gives a section that starts with 'Orbital Symmetries in SymMO:' before the 'Orbital Symmetries:' section. I still need to generate an appropriate test file.

Quick workaround is as follows. On line 328, change

if line[1:19] == 'Orbital symmetries' and not hasattr(self, "mosyms"):

to

if line[1:20] == 'Orbital symmetries:' and not hasattr(self, "mosyms"):

Basically this just ignores the incorrect section by checking to make sure the Orbital symmetries is followed immediately by a colon.

Adam



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