Re: [cclib-users] Fwd: Issue with moldenwriter

[Karol L. <kar...@gm...>]

Hi David,

Sorry for the late reply. Are you able to contribute a logfile so that we
can reproduce this and keep it tested going forward?

Feel free to also move the discussion to a an issue on GitHub:
https://github.com/cclib/cclib/issues

Karol

On Sat, Aug 8, 2020 at 10:00 PM David Zigler <dfz...@gm...> wrote:

>
> Hi cclib Developers,
> I encountered an issue with ccwrite when the outputype is set to 'molden'
> or 'wfz'. The error and trace back are below. The issue appears to be with
> handling spin-unrestricted orbital sets. Open shell systems give the error,
> and closed shell systems generate only the alpha set, no beta. By checking
> the attributes, ccread appears to read and parse the files (gamess.log)
> perfectly. I've been able to write my own python script to use the ccread
> output to generate correctly formatted molden files, but it's not obvious
> to me why moldenwriter.py is passing the index error.
>
> ---------------------------------------------------------------------------
>
> IndexError                                Traceback (most recent call last)<ipython-input-50-a9f587f2ced0> in <module>     13             mldndest = join(root,mldndest)     14             gmslogObj = ccread(gmslogpath)---> 15             mldnObj = ccwrite(gmslogObj,'molden',mldndest)     16      17
> ~\.conda\envs\compchem\lib\site-packages\cclib\io\ccio.py in ccwrite(ccobj, outputtype, outputdest, indices, terse, returnstr, *args, **kwargs)    379                             indices=indices, terse=terse,    380                             *args, **kwargs)--> 381     output = outputobj.generate_repr()    382     383     # If outputdest isn't None, write the output to disk.
> ~\.conda\envs\compchem\lib\site-packages\cclib\io\moldenwriter.py in generate_repr(self)    209     210             molden_lines.append('[MO]')--> 211             molden_lines.extend(self._mo_from_ccdata())    212     213         # Omitting until issue #390 is resolved.
> ~\.conda\envs\compchem\lib\site-packages\cclib\io\moldenwriter.py in _mo_from_ccdata(self)    164         spin = 'Alpha'    165         for i in range(mult):--> 166             for j in range(len(moenergies[i])):    167                 if has_syms:    168                     lines.append(' Sym= %s' % syms[i][j])
> IndexError: list index out of range
>
> ```
>
> Sincerely,
> Dave
>
> David F. Zigler, Ph.D.
> Assistant Professor
> Department of Chemistry and Biochemistry
> California Polytechnic State University
> San Luis Obispo, CA
> dfz...@gm...
> Office:   805-756-2661
>
> https://github.com/cpdfzigler
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