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 exclusive, and I don't see
> > why they should be.
>
> The current state of the code is
> https://github.com/OpenChemistry/avogadrolibs/tree/master/avogadro/quantumio
>
> That is, these things are *separate* from “regular” IO. Reading files and
> finding quantum data are currently in different parts of the code.
>
> Now, one may question whether “regular” and quantum IO *should* be
> separate. But I’m not talking about throwing away existing code - I believe
> Albert was saying that rather than adding X new implementations to
> avogadrolibs/avogadro/quantumio, it would be helpful to have an interface
> to cclib for parsing quantum data.
>
> > is demonstrably much more efficient than going through Open Babel for
> > "regular" input for example. We can certainly tweak defaults, so the
>
> I certainly wasn’t talking about changing the current pattern for regular
> IO, although I’d certainly suggest that the interface could merge “import”
> and “open” commands. In the case of CML or other formats that Avogadro
> directly handles, preference can go to the internal implementation, and
> other formats could be handled through Open Babel.
>
> I’d be happy to make that change.
>
> I thought the discussion was about Summer of Code projects, and certainly
> improving quantum IO would be great. (Adding features to read and visualize
> other “cube” formats would be nice too.)
>
> -Geoff
>
>
>
> ------------------------------------------------------------------------------
> Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server
> from Actuate! Instantly Supercharge Your Business Reports and Dashboards
> with Interactivity, Sharing, Native Excel Exports, App Integration & more
> Get technology previously reserved for billion-dollar corporations, FREE
>
> http://pubads.g.doubleclick.net/gampad/clk?id=164703151&iu=/4140/ostg.clktrk
> _______________________________________________
> Avogadro-devel mailing list
> Avogadro-devel@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/avogadro-devel
>
------------------------------------------------------------------------------
Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server
from Actuate! Instantly Supercharge Your Business Reports and Dashboards
with Interactivity, Sharing, Native Excel Exports, App Integration & more
Get technology previously reserved for billion-dollar corporations, FREE
http://pubads.g.doubleclick.net/gampad/clk?id=164703151&iu=/4140/ostg.clktrk
_______________________________________________
Avogadro-devel mailing list
Avogadro-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-devel
