[TCOD] Examples of input and output data for various QM codes?

[Saulius Gražulis]

Dear colleagues,

I am now starting to investigate how to extract information
automatically from QM code outputs. The tools for which I have found so
far for this job are jumbo-converters, cclib, Torbjörn's et al. vasp2cif
and, of course, the good old Perl :).

To get some impression of how the inputs and outputs look like, I have
run a bunch of open source codes on my computer (so far, abinit,
mopac7, mpqc, nwchem, psi3 and quantum-espresso -- in alphabetic order,
these are those that could be be installed using the default package
repositories on Ubuntu 12.04). I managed to run some examples and
tutorials provided with each of these packages
(http://www.crystallography.net/archives/2014/software/qchem/), and
started to play with the extraction of the data there
(http://www.crystallography.net/archives/2014/software/qchem/abinit/make/bin/abinit-log2cif)
a couple of weeks ago. We have also discussed with Peter that I could
also try to make Quantum Espresso log analyser using Jumbo-converters,
unless, of course, QE has some log converter already.

I am, however, not an expert in QM computations, so I am not in a
position to run a really good optimisation, the one that would be worth
depositing to TCOD. May I therefore ask you to send me some samples
quality runs of your favourite codes -- preferably the open source ones,
and, if possible, the ones which I may expose publicly. Maybe some of
your students make standard exercisers which you could share.
Quantum-espresso and NWChem are especially interesting in this context
here ;) If you would prefer that the files you send me are kept private,
please let me know about this.

VASP inputs and outputs would be handy as well; though I can not rerun
them I can analyse the logs. And I have an old example from Stefaan
using W2K (9008878_W2K_PBE_06.5_00250.tar.gz), but I would appreciate a
citation of the command that was used to run it.

I will then try different data extraction methods and see how they can
be integrated into the TCOD deposition system.

Sincerely yours,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
mobile: (+370-684)-49802, (+370-614)-36366