It looks Avogadro2 will be using Chemical JSON whenever possible to transfer
data. Do you think this would be possible with cclib?
http://wiki.openchemistry.org/Chemical_JSON
Right now, there aren't really specifications for computational data (MO,
basis, etc.) in Chemical JSON. So CML would
Albert,
I think CML will continue to be very much a first class citizen too.
JSON feels much easier to change/augment, and Python support for JSON
is very good - it would be great to add it, but I don't think it is
critical. We could add some simple Python glue too, the format is
super-simple.
One of the things I want to do soon is give cclib the ability to output
CML. That would be an easy way to communicate between programs in a
standard format.
Karol
On Fri, Dec 12, 2014 at 12:33 PM, Geoffrey Hutchison
geoff.hutchi...@gmail.com wrote:
It sounds like you think of these things as
On Thu, Dec 11, 2014 at 11:36 PM, Geoffrey Hutchison
geoff.hutchi...@gmail.com wrote:
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
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.
Albert
--
Albert DeFusco, Ph.D.
On Thu, Dec 11, 2014 at 4:14 PM, Defusco III, Albert A 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
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
