I think Albert was talking about a "glue" layer for quantum io, not for
"regular" input. Regular input is probably best handled through Open Babel,
since that already handles bond perception, typing, etc.
Right now, Avogadro v1 and v2 have separate code for reading basis set and MO
information from various formats. Instead, such information (which is only
performed when computing orbitals, etc) could be handled through a python call
and cclib parsing.
I'm very much in favor of such an approach, since cclib handles a greater
variety of quantum data *and* a greater variety of formats than Avogadro does
presently (e.g., MO symmetries, energy scans).
As far as CP2K, Quantum Espresso and the like, I think these would require some
cclib support for periodic boundary conditions. I think there was also some
push on the solid-state side to use XCrysDens format
(http://www.xcrysden.org/doc/XSF.html <http://www.xcrysden.org/doc/XSF.html>)
as something like Molden format in molecular chemistry.
-Geoff
On Thu, Dec 11, 2014 at 7:29 PM Marcus D. Hanwell <marcus.hanw...@kitware.com>
wrote:
On Thu, Dec 11, 2014 at 4:14 PM, Defusco III, Albert A <defu...@pitt.edu
<mailto:defu...@pitt.edu>> wrote:
> Hi guys,
>
> Would good project be to re-wire Avogadro to use cclib instead of relying on
> the quantumio in Avogadro2? I'm very much in favor of adding visualization
> capabilities for QuantumEspresso and CP2K.
>
You don't need to rewire, the Open Babel plugin reuses all of the
readers/writers advertised. That pattern could be used to reuse the
cclib readers/writers, offering the option of what reader to use if
there is more than one. I think it would be great to add that
capability.
Marcus
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