No, I think it makes much more sense to either do this as a separate
obthermo program or a Python script.
My group has several such scripts using either OB or cclib for parsing data
from QM output.
Geoff
On Sun, Feb 1, 2015 at 4:58 AM David van der Spoel <sp...@xray.bmc.uu.se>
wrote:
> Hi,
>
> I have previously contributed some code to extract thermochemistry data
> from Gaussian log files, now my group are considering extending that
> somewhat. The data are gathered when reading a Gaussian log file
> containing the right information and stored in .sdf files. However it
> might be useful to simply print it on the terminal (there would be 8
> results from a calculation). I assume this is not appreciated if one
> runs obabel for file conversion. Does this seem like a reasonable target
> for an "obthermo" program? One would run it like
>
> % obthermo file.log
>
> and it would print the relevant numbers to the screen.
> Or should such functionality be implemented in another tool?
>
> Thanks,
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> sp...@xray.bmc.uu.se http://folding.bmc.uu.se
>
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look and join the conversation now. http://goparallel.sourceforge.net/
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